 Entering Link 1 = C:\G09W\l1.exe PID=     11084.
  
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 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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 Cite this work as:
 Gaussian 09, Revision A.02,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
 
 ******************************************
 Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
                23-Feb-2022 
 ******************************************
 %chk=C:\Users\Alejandro Morales\Desktop\Ligands Covid\Ligandos paper 2\Fosampren
 avir.chk
 ---------------------------
 # opt am1 geom=connectivity
 ---------------------------
 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=2,16=1,25=1,41=700000,71=1/1,2,3;
 4/35=1/1;
 5/5=2,35=1,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3;
 4/5=5,16=3,35=1/1;
 5/5=2,35=1,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------
 Molecule Name
 -------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 S                     3.6158    0.0651    1.1953 
 P                    -0.8715    2.8302    2.2777 
 O                    -0.2062    2.1771    0.96 
 O                    -3.3824    0.6756   -1.7224 
 O                    -5.6037   -0.4544   -3.4526 
 O                     4.707     0.8534    1.7375 
 O                     2.8356   -0.7786    2.0818 
 O                     0.3571    2.8311    3.329 
 O                    -1.0342    4.3929    1.8946 
 O                    -3.7303    0.8785    0.5388 
 O                    -2.1207    2.155     2.7632 
 N                     2.5542    1.0883    0.2977 
 N                    -1.7211    0.1112   -0.3292 
 N                     5.9155   -3.463    -3.0376 
 C                     0.2146    0.8144    1.0226 
 C                    -1.0239   -0.1036    0.9231 
 C                     1.2312    0.5452   -0.0899 
 C                     3.1488    1.9293   -0.7738 
 C                    -0.6926   -1.6027    1.0556 
 C                     2.4016    3.2589   -0.9343 
 C                    -1.8814   -2.4637    1.403 
 C                    -4.7019    1.1527   -1.9622 
 C                     4.2969   -0.9808   -0.0611 
 C                     2.4227    4.0952    0.3459 
 C                     2.9263    4.073    -2.1178 
 C                    -4.7868    1.7668   -3.3381 
 C                    -3.0118    0.5828   -0.4104 
 C                    -5.6406   -0.0303   -2.0789 
 C                    -4.9225    0.5444   -4.2238 
 C                    -2.2003   -2.7064    2.7391 
 C                    -2.6624   -3.017     0.3882 
 C                     5.4658   -0.6049   -0.7231 
 C                     3.6654   -2.1808   -0.3878 
 C                    -3.2997   -3.5024    3.0606 
 C                    -3.7619   -3.813     0.7097 
 C                     6.0032   -1.4292   -1.7116 
 C                     4.2029   -3.0052   -1.3765 
 C                    -4.0806   -4.0556    2.0459 
 C                     5.3718   -2.6294   -2.0382 
 H                     0.6812    0.6477    1.9996 
 H                    -1.7109    0.1434    1.7335 
 H                     0.8832    0.9763   -1.0342 
 H                     1.3444   -0.5234   -0.2839 
 H                     4.1941    2.1529   -0.5323 
 H                     3.1454    1.3726   -1.7188 
 H                    -0.2392   -1.9921    0.1348 
 H                     0.0649   -1.7413    1.8383 
 H                     1.3477    3.0557   -1.1559 
 H                    -1.2401   -0.1063   -1.1968 
 H                    -5.0111    1.8676   -1.1921 
 H                     2.038     3.5426    1.2058 
 H                     1.8114    4.9965    0.2294 
 H                     3.4435    4.4117    0.5869 
 H                     2.8471    3.5001   -3.0476 
 H                     2.3516    4.9968   -2.2428 
 H                     3.9779    4.3437   -1.9746 
 H                    -3.9203    2.3745   -3.6131 
 H                    -5.6922    2.3794   -3.4189 
 H                    -6.6729    0.2626   -1.8611 
 H                    -5.3664   -0.8768   -1.4426 
 H                    -5.4843    0.7502   -5.1393 
 H                    -3.9419    0.1424   -4.5002 
 H                    -1.6013   -2.2786    3.5387 
 H                    -2.4251   -2.837    -0.657 
 H                     5.9736    0.3257   -0.4866 
 H                     2.7546   -2.4942    0.1145 
 H                    -3.5484   -3.6905    4.1009 
 H                    -4.3702   -4.2434   -0.0805 
 H                     6.9143   -1.1252   -2.2206 
 H                     3.7015   -3.9379   -1.622 
 H                    -4.9369   -4.6749    2.2961 
 H                     0.1873    3.0988    4.2572 
 H                    -1.4773    4.9938    2.5309 
 H                     5.4578   -4.333    -3.2753 
 H                     6.7626   -3.1908   -3.5182 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,6)                  1.4512         estimate D2E/DX2                !
 ! R2    R(1,7)                  1.4514         estimate D2E/DX2                !
 ! R3    R(1,12)                 1.7262         estimate D2E/DX2                !
 ! R4    R(1,23)                 1.771          estimate D2E/DX2                !
 ! R5    R(2,3)                  1.6142         estimate D2E/DX2                !
 ! R6    R(2,8)                  1.617          estimate D2E/DX2                !
 ! R7    R(2,9)                  1.6172         estimate D2E/DX2                !
 ! R8    R(2,11)                 1.5007         estimate D2E/DX2                !
 ! R9    R(3,15)                 1.4276         estimate D2E/DX2                !
 ! R10   R(4,22)                 1.4234         estimate D2E/DX2                !
 ! R11   R(4,27)                 1.3665         estimate D2E/DX2                !
 ! R12   R(5,28)                 1.4381         estimate D2E/DX2                !
 ! R13   R(5,29)                 1.434          estimate D2E/DX2                !
 ! R14   R(8,72)                 0.9808         estimate D2E/DX2                !
 ! R15   R(9,73)                 0.981          estimate D2E/DX2                !
 ! R16   R(10,27)                1.2266         estimate D2E/DX2                !
 ! R17   R(12,17)                1.4817         estimate D2E/DX2                !
 ! R18   R(12,18)                1.4863         estimate D2E/DX2                !
 ! R19   R(13,16)                1.4493         estimate D2E/DX2                !
 ! R20   R(13,27)                1.3766         estimate D2E/DX2                !
 ! R21   R(13,49)                1.0156         estimate D2E/DX2                !
 ! R22   R(14,39)                1.4104         estimate D2E/DX2                !
 ! R23   R(14,74)                1.0114         estimate D2E/DX2                !
 ! R24   R(14,75)                1.0113         estimate D2E/DX2                !
 ! R25   R(15,16)                1.5448         estimate D2E/DX2                !
 ! R26   R(15,17)                1.5309         estimate D2E/DX2                !
 ! R27   R(15,40)                1.0955         estimate D2E/DX2                !
 ! R28   R(16,19)                1.541          estimate D2E/DX2                !
 ! R29   R(16,41)                1.0907         estimate D2E/DX2                !
 ! R30   R(17,42)                1.0948         estimate D2E/DX2                !
 ! R31   R(17,43)                1.092          estimate D2E/DX2                !
 ! R32   R(18,20)                1.5336         estimate D2E/DX2                !
 ! R33   R(18,44)                1.0959         estimate D2E/DX2                !
 ! R34   R(18,45)                1.0968         estimate D2E/DX2                !
 ! R35   R(19,21)                1.5084         estimate D2E/DX2                !
 ! R36   R(19,46)                1.0978         estimate D2E/DX2                !
 ! R37   R(19,47)                1.098          estimate D2E/DX2                !
 ! R38   R(20,24)                1.5293         estimate D2E/DX2                !
 ! R39   R(20,25)                1.5293         estimate D2E/DX2                !
 ! R40   R(20,48)                1.0959         estimate D2E/DX2                !
 ! R41   R(21,30)                1.3949         estimate D2E/DX2                !
 ! R42   R(21,31)                1.395          estimate D2E/DX2                !
 ! R43   R(22,26)                1.5091         estimate D2E/DX2                !
 ! R44   R(22,28)                1.5147         estimate D2E/DX2                !
 ! R45   R(22,50)                1.0953         estimate D2E/DX2                !
 ! R46   R(23,32)                1.3949         estimate D2E/DX2                !
 ! R47   R(23,33)                1.3948         estimate D2E/DX2                !
 ! R48   R(24,51)                1.0921         estimate D2E/DX2                !
 ! R49   R(24,52)                1.0953         estimate D2E/DX2                !
 ! R50   R(24,53)                1.0956         estimate D2E/DX2                !
 ! R51   R(25,54)                1.095          estimate D2E/DX2                !
 ! R52   R(25,55)                1.0951         estimate D2E/DX2                !
 ! R53   R(25,56)                1.0953         estimate D2E/DX2                !
 ! R54   R(26,29)                1.5156         estimate D2E/DX2                !
 ! R55   R(26,57)                1.0935         estimate D2E/DX2                !
 ! R56   R(26,58)                1.0962         estimate D2E/DX2                !
 ! R57   R(28,59)                1.0949         estimate D2E/DX2                !
 ! R58   R(28,60)                1.0939         estimate D2E/DX2                !
 ! R59   R(29,61)                1.0937         estimate D2E/DX2                !
 ! R60   R(29,62)                1.0953         estimate D2E/DX2                !
 ! R61   R(30,34)                1.3949         estimate D2E/DX2                !
 ! R62   R(30,63)                1.0868         estimate D2E/DX2                !
 ! R63   R(31,35)                1.3949         estimate D2E/DX2                !
 ! R64   R(31,64)                1.0868         estimate D2E/DX2                !
 ! R65   R(32,36)                1.3948         estimate D2E/DX2                !
 ! R66   R(32,65)                1.0862         estimate D2E/DX2                !
 ! R67   R(33,37)                1.395          estimate D2E/DX2                !
 ! R68   R(33,66)                1.0863         estimate D2E/DX2                !
 ! R69   R(34,38)                1.3948         estimate D2E/DX2                !
 ! R70   R(34,67)                1.086          estimate D2E/DX2                !
 ! R71   R(35,38)                1.3949         estimate D2E/DX2                !
 ! R72   R(35,68)                1.0861         estimate D2E/DX2                !
 ! R73   R(36,39)                1.3949         estimate D2E/DX2                !
 ! R74   R(36,69)                1.087          estimate D2E/DX2                !
 ! R75   R(37,39)                1.3948         estimate D2E/DX2                !
 ! R76   R(37,70)                1.087          estimate D2E/DX2                !
 ! R77   R(38,71)                1.086          estimate D2E/DX2                !
 ! A1    A(6,1,7)              119.4564         estimate D2E/DX2                !
 ! A2    A(6,1,12)             109.5557         estimate D2E/DX2                !
 ! A3    A(6,1,23)             107.2579         estimate D2E/DX2                !
 ! A4    A(7,1,12)             109.3657         estimate D2E/DX2                !
 ! A5    A(7,1,23)             107.2632         estimate D2E/DX2                !
 ! A6    A(12,1,23)            102.5734         estimate D2E/DX2                !
 ! A7    A(3,2,8)              102.5803         estimate D2E/DX2                !
 ! A8    A(3,2,9)              103.831          estimate D2E/DX2                !
 ! A9    A(3,2,11)             115.16           estimate D2E/DX2                !
 ! A10   A(8,2,9)              103.2924         estimate D2E/DX2                !
 ! A11   A(8,2,11)             114.9851         estimate D2E/DX2                !
 ! A12   A(9,2,11)             115.319          estimate D2E/DX2                !
 ! A13   A(2,3,15)             118.159          estimate D2E/DX2                !
 ! A14   A(22,4,27)            115.8431         estimate D2E/DX2                !
 ! A15   A(28,5,29)            108.6923         estimate D2E/DX2                !
 ! A16   A(2,8,72)             118.939          estimate D2E/DX2                !
 ! A17   A(2,9,73)             118.9278         estimate D2E/DX2                !
 ! A18   A(1,12,17)            117.8971         estimate D2E/DX2                !
 ! A19   A(1,12,18)            117.6624         estimate D2E/DX2                !
 ! A20   A(17,12,18)           112.0877         estimate D2E/DX2                !
 ! A21   A(16,13,27)           123.5593         estimate D2E/DX2                !
 ! A22   A(16,13,49)           118.5932         estimate D2E/DX2                !
 ! A23   A(27,13,49)           117.8437         estimate D2E/DX2                !
 ! A24   A(39,14,74)           120.0325         estimate D2E/DX2                !
 ! A25   A(39,14,75)           120.0381         estimate D2E/DX2                !
 ! A26   A(74,14,75)           119.9294         estimate D2E/DX2                !
 ! A27   A(3,15,16)            109.1533         estimate D2E/DX2                !
 ! A28   A(3,15,17)            109.374          estimate D2E/DX2                !
 ! A29   A(3,15,40)            108.0545         estimate D2E/DX2                !
 ! A30   A(16,15,17)           112.4007         estimate D2E/DX2                !
 ! A31   A(16,15,40)           107.9685         estimate D2E/DX2                !
 ! A32   A(17,15,40)           109.7862         estimate D2E/DX2                !
 ! A33   A(13,16,15)           110.6861         estimate D2E/DX2                !
 ! A34   A(13,16,19)           108.778          estimate D2E/DX2                !
 ! A35   A(13,16,41)           107.7841         estimate D2E/DX2                !
 ! A36   A(15,16,19)           113.5901         estimate D2E/DX2                !
 ! A37   A(15,16,41)           108.816          estimate D2E/DX2                !
 ! A38   A(19,16,41)           106.9672         estimate D2E/DX2                !
 ! A39   A(12,17,15)           109.7779         estimate D2E/DX2                !
 ! A40   A(12,17,42)           111.4139         estimate D2E/DX2                !
 ! A41   A(12,17,43)           108.2163         estimate D2E/DX2                !
 ! A42   A(15,17,42)           110.2716         estimate D2E/DX2                !
 ! A43   A(15,17,43)           111.7179         estimate D2E/DX2                !
 ! A44   A(42,17,43)           105.3702         estimate D2E/DX2                !
 ! A45   A(12,18,20)           111.7844         estimate D2E/DX2                !
 ! A46   A(12,18,44)           109.766          estimate D2E/DX2                !
 ! A47   A(12,18,45)           109.4336         estimate D2E/DX2                !
 ! A48   A(20,18,44)           108.1134         estimate D2E/DX2                !
 ! A49   A(20,18,45)           110.3879         estimate D2E/DX2                !
 ! A50   A(44,18,45)           107.2409         estimate D2E/DX2                !
 ! A51   A(16,19,21)           113.9322         estimate D2E/DX2                !
 ! A52   A(16,19,46)           111.2081         estimate D2E/DX2                !
 ! A53   A(16,19,47)           109.4151         estimate D2E/DX2                !
 ! A54   A(21,19,46)           108.4345         estimate D2E/DX2                !
 ! A55   A(21,19,47)           107.9078         estimate D2E/DX2                !
 ! A56   A(46,19,47)           105.5578         estimate D2E/DX2                !
 ! A57   A(18,20,24)           112.3201         estimate D2E/DX2                !
 ! A58   A(18,20,25)           112.0462         estimate D2E/DX2                !
 ! A59   A(18,20,48)           109.2046         estimate D2E/DX2                !
 ! A60   A(24,20,25)           110.609          estimate D2E/DX2                !
 ! A61   A(24,20,48)           106.4945         estimate D2E/DX2                !
 ! A62   A(25,20,48)           105.7927         estimate D2E/DX2                !
 ! A63   A(19,21,30)           120.0063         estimate D2E/DX2                !
 ! A64   A(19,21,31)           120.0071         estimate D2E/DX2                !
 ! A65   A(30,21,31)           119.9866         estimate D2E/DX2                !
 ! A66   A(4,22,26)            110.0069         estimate D2E/DX2                !
 ! A67   A(4,22,28)            109.0068         estimate D2E/DX2                !
 ! A68   A(4,22,50)            111.2226         estimate D2E/DX2                !
 ! A69   A(26,22,28)           102.2812         estimate D2E/DX2                !
 ! A70   A(26,22,50)           111.0719         estimate D2E/DX2                !
 ! A71   A(28,22,50)           112.8912         estimate D2E/DX2                !
 ! A72   A(1,23,32)            119.987          estimate D2E/DX2                !
 ! A73   A(1,23,33)            120.009          estimate D2E/DX2                !
 ! A74   A(32,23,33)           120.0039         estimate D2E/DX2                !
 ! A75   A(20,24,51)           112.1818         estimate D2E/DX2                !
 ! A76   A(20,24,52)           110.6872         estimate D2E/DX2                !
 ! A77   A(20,24,53)           110.7922         estimate D2E/DX2                !
 ! A78   A(51,24,52)           107.6692         estimate D2E/DX2                !
 ! A79   A(51,24,53)           107.5281         estimate D2E/DX2                !
 ! A80   A(52,24,53)           107.8006         estimate D2E/DX2                !
 ! A81   A(20,25,54)           110.72           estimate D2E/DX2                !
 ! A82   A(20,25,55)           110.9367         estimate D2E/DX2                !
 ! A83   A(20,25,56)           111.0881         estimate D2E/DX2                !
 ! A84   A(54,25,55)           107.8464         estimate D2E/DX2                !
 ! A85   A(54,25,56)           108.0454         estimate D2E/DX2                !
 ! A86   A(55,25,56)           108.0765         estimate D2E/DX2                !
 ! A87   A(22,26,29)           102.1007         estimate D2E/DX2                !
 ! A88   A(22,26,57)           114.2583         estimate D2E/DX2                !
 ! A89   A(22,26,58)           109.9433         estimate D2E/DX2                !
 ! A90   A(29,26,57)           111.8515         estimate D2E/DX2                !
 ! A91   A(29,26,58)           109.4941         estimate D2E/DX2                !
 ! A92   A(57,26,58)           108.9894         estimate D2E/DX2                !
 ! A93   A(4,27,10)            124.5922         estimate D2E/DX2                !
 ! A94   A(4,27,13)            109.5234         estimate D2E/DX2                !
 ! A95   A(10,27,13)           125.8844         estimate D2E/DX2                !
 ! A96   A(5,28,22)            106.7388         estimate D2E/DX2                !
 ! A97   A(5,28,59)            107.0424         estimate D2E/DX2                !
 ! A98   A(5,28,60)            108.7223         estimate D2E/DX2                !
 ! A99   A(22,28,59)           111.1021         estimate D2E/DX2                !
 ! A100  A(22,28,60)           113.8423         estimate D2E/DX2                !
 ! A101  A(59,28,60)           109.1246         estimate D2E/DX2                !
 ! A102  A(5,29,26)            106.8586         estimate D2E/DX2                !
 ! A103  A(5,29,61)            109.7082         estimate D2E/DX2                !
 ! A104  A(5,29,62)            107.7809         estimate D2E/DX2                !
 ! A105  A(26,29,61)           112.5445         estimate D2E/DX2                !
 ! A106  A(26,29,62)           111.3055         estimate D2E/DX2                !
 ! A107  A(61,29,62)           108.5256         estimate D2E/DX2                !
 ! A108  A(21,30,34)           120.0166         estimate D2E/DX2                !
 ! A109  A(21,30,63)           120.6784         estimate D2E/DX2                !
 ! A110  A(34,30,63)           119.3047         estimate D2E/DX2                !
 ! A111  A(21,31,35)           119.9976         estimate D2E/DX2                !
 ! A112  A(21,31,64)           120.7761         estimate D2E/DX2                !
 ! A113  A(35,31,64)           119.2263         estimate D2E/DX2                !
 ! A114  A(23,32,36)           119.996          estimate D2E/DX2                !
 ! A115  A(23,32,65)           121.2847         estimate D2E/DX2                !
 ! A116  A(36,32,65)           118.7193         estimate D2E/DX2                !
 ! A117  A(23,33,37)           119.9986         estimate D2E/DX2                !
 ! A118  A(23,33,66)           121.2985         estimate D2E/DX2                !
 ! A119  A(37,33,66)           118.7029         estimate D2E/DX2                !
 ! A120  A(30,34,38)           119.9954         estimate D2E/DX2                !
 ! A121  A(30,34,67)           120.0075         estimate D2E/DX2                !
 ! A122  A(38,34,67)           119.9971         estimate D2E/DX2                !
 ! A123  A(31,35,38)           120.006          estimate D2E/DX2                !
 ! A124  A(31,35,68)           119.9923         estimate D2E/DX2                !
 ! A125  A(38,35,68)           120.0017         estimate D2E/DX2                !
 ! A126  A(32,36,39)           120.0017         estimate D2E/DX2                !
 ! A127  A(32,36,69)           119.3091         estimate D2E/DX2                !
 ! A128  A(39,36,69)           120.6891         estimate D2E/DX2                !
 ! A129  A(33,37,39)           119.9942         estimate D2E/DX2                !
 ! A130  A(33,37,70)           119.3017         estimate D2E/DX2                !
 ! A131  A(39,37,70)           120.704          estimate D2E/DX2                !
 ! A132  A(34,38,35)           119.9978         estimate D2E/DX2                !
 ! A133  A(34,38,71)           120.0015         estimate D2E/DX2                !
 ! A134  A(35,38,71)           120.0006         estimate D2E/DX2                !
 ! A135  A(14,39,36)           119.996          estimate D2E/DX2                !
 ! A136  A(14,39,37)           119.9984         estimate D2E/DX2                !
 ! A137  A(36,39,37)           120.0056         estimate D2E/DX2                !
 ! D1    D(6,1,12,17)         -167.0333         estimate D2E/DX2                !
 ! D2    D(6,1,12,18)           53.6892         estimate D2E/DX2                !
 ! D3    D(7,1,12,17)          -34.3447         estimate D2E/DX2                !
 ! D4    D(7,1,12,18)         -173.6222         estimate D2E/DX2                !
 ! D5    D(23,1,12,17)          79.2761         estimate D2E/DX2                !
 ! D6    D(23,1,12,18)         -60.0013         estimate D2E/DX2                !
 ! D7    D(6,1,23,32)          -25.364          estimate D2E/DX2                !
 ! D8    D(6,1,23,33)          154.5757         estimate D2E/DX2                !
 ! D9    D(7,1,23,32)         -154.8416         estimate D2E/DX2                !
 ! D10   D(7,1,23,33)           25.098          estimate D2E/DX2                !
 ! D11   D(12,1,23,32)          90.0024         estimate D2E/DX2                !
 ! D12   D(12,1,23,33)         -90.0579         estimate D2E/DX2                !
 ! D13   D(8,2,3,15)            65.6537         estimate D2E/DX2                !
 ! D14   D(9,2,3,15)           172.9645         estimate D2E/DX2                !
 ! D15   D(11,2,3,15)          -60.0053         estimate D2E/DX2                !
 ! D16   D(3,2,8,72)          -173.6696         estimate D2E/DX2                !
 ! D17   D(9,2,8,72)            78.6081         estimate D2E/DX2                !
 ! D18   D(11,2,8,72)          -47.8968         estimate D2E/DX2                !
 ! D19   D(3,2,9,73)           176.1169         estimate D2E/DX2                !
 ! D20   D(8,2,9,73)           -77.1059         estimate D2E/DX2                !
 ! D21   D(11,2,9,73)           49.1862         estimate D2E/DX2                !
 ! D22   D(2,3,15,16)           76.653          estimate D2E/DX2                !
 ! D23   D(2,3,15,17)         -159.9962         estimate D2E/DX2                !
 ! D24   D(2,3,15,40)          -40.5214         estimate D2E/DX2                !
 ! D25   D(27,4,22,26)         155.4329         estimate D2E/DX2                !
 ! D26   D(27,4,22,28)         -93.1691         estimate D2E/DX2                !
 ! D27   D(27,4,22,50)          31.9381         estimate D2E/DX2                !
 ! D28   D(22,4,27,10)          -0.0088         estimate D2E/DX2                !
 ! D29   D(22,4,27,13)        -179.9932         estimate D2E/DX2                !
 ! D30   D(29,5,28,22)         -11.3907         estimate D2E/DX2                !
 ! D31   D(29,5,28,59)         107.6495         estimate D2E/DX2                !
 ! D32   D(29,5,28,60)        -134.5946         estimate D2E/DX2                !
 ! D33   D(28,5,29,26)         -12.0179         estimate D2E/DX2                !
 ! D34   D(28,5,29,61)        -134.3005         estimate D2E/DX2                !
 ! D35   D(28,5,29,62)         107.7102         estimate D2E/DX2                !
 ! D36   D(1,12,17,15)          88.3761         estimate D2E/DX2                !
 ! D37   D(1,12,17,42)        -149.1774         estimate D2E/DX2                !
 ! D38   D(1,12,17,43)         -33.7863         estimate D2E/DX2                !
 ! D39   D(18,12,17,15)       -130.2029         estimate D2E/DX2                !
 ! D40   D(18,12,17,42)         -7.7563         estimate D2E/DX2                !
 ! D41   D(18,12,17,43)        107.6348         estimate D2E/DX2                !
 ! D42   D(1,12,18,20)        -147.7657         estimate D2E/DX2                !
 ! D43   D(1,12,18,44)         -27.8062         estimate D2E/DX2                !
 ! D44   D(1,12,18,45)          89.6299         estimate D2E/DX2                !
 ! D45   D(17,12,18,20)         70.7148         estimate D2E/DX2                !
 ! D46   D(17,12,18,44)       -169.3257         estimate D2E/DX2                !
 ! D47   D(17,12,18,45)        -51.8896         estimate D2E/DX2                !
 ! D48   D(27,13,16,15)       -117.2243         estimate D2E/DX2                !
 ! D49   D(27,13,16,19)        117.3111         estimate D2E/DX2                !
 ! D50   D(27,13,16,41)          1.6685         estimate D2E/DX2                !
 ! D51   D(49,13,16,15)         63.5034         estimate D2E/DX2                !
 ! D52   D(49,13,16,19)        -61.9611         estimate D2E/DX2                !
 ! D53   D(49,13,16,41)       -177.6037         estimate D2E/DX2                !
 ! D54   D(16,13,27,4)        -179.9994         estimate D2E/DX2                !
 ! D55   D(16,13,27,10)          0.0163         estimate D2E/DX2                !
 ! D56   D(49,13,27,4)          -0.7221         estimate D2E/DX2                !
 ! D57   D(49,13,27,10)        179.2937         estimate D2E/DX2                !
 ! D58   D(74,14,39,36)       -179.9564         estimate D2E/DX2                !
 ! D59   D(74,14,39,37)          0.0465         estimate D2E/DX2                !
 ! D60   D(75,14,39,36)         -0.0468         estimate D2E/DX2                !
 ! D61   D(75,14,39,37)        179.9561         estimate D2E/DX2                !
 ! D62   D(3,15,16,13)          60.3591         estimate D2E/DX2                !
 ! D63   D(3,15,16,19)        -176.9334         estimate D2E/DX2                !
 ! D64   D(3,15,16,41)         -57.9073         estimate D2E/DX2                !
 ! D65   D(17,15,16,13)        -61.1743         estimate D2E/DX2                !
 ! D66   D(17,15,16,19)         61.5332         estimate D2E/DX2                !
 ! D67   D(17,15,16,41)       -179.4407         estimate D2E/DX2                !
 ! D68   D(40,15,16,13)        177.588          estimate D2E/DX2                !
 ! D69   D(40,15,16,19)        -59.7045         estimate D2E/DX2                !
 ! D70   D(40,15,16,41)         59.3216         estimate D2E/DX2                !
 ! D71   D(3,15,17,12)          77.8088         estimate D2E/DX2                !
 ! D72   D(3,15,17,42)         -45.313          estimate D2E/DX2                !
 ! D73   D(3,15,17,43)        -162.1376         estimate D2E/DX2                !
 ! D74   D(16,15,17,12)       -160.7838         estimate D2E/DX2                !
 ! D75   D(16,15,17,42)         76.0944         estimate D2E/DX2                !
 ! D76   D(16,15,17,43)        -40.7302         estimate D2E/DX2                !
 ! D77   D(40,15,17,12)        -40.5924         estimate D2E/DX2                !
 ! D78   D(40,15,17,42)       -163.7142         estimate D2E/DX2                !
 ! D79   D(40,15,17,43)         79.4613         estimate D2E/DX2                !
 ! D80   D(13,16,19,21)        -74.8536         estimate D2E/DX2                !
 ! D81   D(13,16,19,46)         48.0558         estimate D2E/DX2                !
 ! D82   D(13,16,19,47)        164.2749         estimate D2E/DX2                !
 ! D83   D(15,16,19,21)        161.3941         estimate D2E/DX2                !
 ! D84   D(15,16,19,46)        -75.6965         estimate D2E/DX2                !
 ! D85   D(15,16,19,47)         40.5226         estimate D2E/DX2                !
 ! D86   D(41,16,19,21)         41.3153         estimate D2E/DX2                !
 ! D87   D(41,16,19,46)        164.2247         estimate D2E/DX2                !
 ! D88   D(41,16,19,47)        -79.5562         estimate D2E/DX2                !
 ! D89   D(12,18,20,24)         60.0009         estimate D2E/DX2                !
 ! D90   D(12,18,20,25)       -174.7757         estimate D2E/DX2                !
 ! D91   D(12,18,20,48)        -57.9042         estimate D2E/DX2                !
 ! D92   D(44,18,20,24)        -60.9236         estimate D2E/DX2                !
 ! D93   D(44,18,20,25)         64.2998         estimate D2E/DX2                !
 ! D94   D(44,18,20,48)       -178.8287         estimate D2E/DX2                !
 ! D95   D(45,18,20,24)       -177.9408         estimate D2E/DX2                !
 ! D96   D(45,18,20,25)        -52.7173         estimate D2E/DX2                !
 ! D97   D(45,18,20,48)         64.1541         estimate D2E/DX2                !
 ! D98   D(16,19,21,30)        -89.9713         estimate D2E/DX2                !
 ! D99   D(16,19,21,31)         90.0051         estimate D2E/DX2                !
 ! D100  D(46,19,21,30)        145.6178         estimate D2E/DX2                !
 ! D101  D(46,19,21,31)        -34.4057         estimate D2E/DX2                !
 ! D102  D(47,19,21,30)         31.7378         estimate D2E/DX2                !
 ! D103  D(47,19,21,31)       -148.2858         estimate D2E/DX2                !
 ! D104  D(18,20,24,51)        -54.877          estimate D2E/DX2                !
 ! D105  D(18,20,24,52)       -175.164          estimate D2E/DX2                !
 ! D106  D(18,20,24,53)         65.3031         estimate D2E/DX2                !
 ! D107  D(25,20,24,51)        179.1162         estimate D2E/DX2                !
 ! D108  D(25,20,24,52)         58.8291         estimate D2E/DX2                !
 ! D109  D(25,20,24,53)        -60.7038         estimate D2E/DX2                !
 ! D110  D(48,20,24,51)         64.6222         estimate D2E/DX2                !
 ! D111  D(48,20,24,52)        -55.6649         estimate D2E/DX2                !
 ! D112  D(48,20,24,53)       -175.1978         estimate D2E/DX2                !
 ! D113  D(18,20,25,54)         57.7742         estimate D2E/DX2                !
 ! D114  D(18,20,25,55)        177.4799         estimate D2E/DX2                !
 ! D115  D(18,20,25,56)        -62.2811         estimate D2E/DX2                !
 ! D116  D(24,20,25,54)       -176.0657         estimate D2E/DX2                !
 ! D117  D(24,20,25,55)        -56.36           estimate D2E/DX2                !
 ! D118  D(24,20,25,56)         63.879          estimate D2E/DX2                !
 ! D119  D(48,20,25,54)        -61.1303         estimate D2E/DX2                !
 ! D120  D(48,20,25,55)         58.5754         estimate D2E/DX2                !
 ! D121  D(48,20,25,56)        178.8144         estimate D2E/DX2                !
 ! D122  D(19,21,30,34)        179.9903         estimate D2E/DX2                !
 ! D123  D(19,21,30,63)          0.1575         estimate D2E/DX2                !
 ! D124  D(31,21,30,34)          0.0138         estimate D2E/DX2                !
 ! D125  D(31,21,30,63)       -179.8189         estimate D2E/DX2                !
 ! D126  D(19,21,31,35)       -179.9875         estimate D2E/DX2                !
 ! D127  D(19,21,31,64)          0.0776         estimate D2E/DX2                !
 ! D128  D(30,21,31,35)         -0.011          estimate D2E/DX2                !
 ! D129  D(30,21,31,64)       -179.9459         estimate D2E/DX2                !
 ! D130  D(4,22,26,29)          79.9327         estimate D2E/DX2                !
 ! D131  D(4,22,26,57)         -41.0074         estimate D2E/DX2                !
 ! D132  D(4,22,26,58)        -163.9086         estimate D2E/DX2                !
 ! D133  D(28,22,26,29)        -35.7874         estimate D2E/DX2                !
 ! D134  D(28,22,26,57)       -156.7276         estimate D2E/DX2                !
 ! D135  D(28,22,26,58)         80.3712         estimate D2E/DX2                !
 ! D136  D(50,22,26,29)       -156.4845         estimate D2E/DX2                !
 ! D137  D(50,22,26,57)         82.5754         estimate D2E/DX2                !
 ! D138  D(50,22,26,58)        -40.3258         estimate D2E/DX2                !
 ! D139  D(4,22,28,5)          -86.4852         estimate D2E/DX2                !
 ! D140  D(4,22,28,59)         157.1485         estimate D2E/DX2                !
 ! D141  D(4,22,28,60)          33.4732         estimate D2E/DX2                !
 ! D142  D(26,22,28,5)          29.9588         estimate D2E/DX2                !
 ! D143  D(26,22,28,59)        -86.4075         estimate D2E/DX2                !
 ! D144  D(26,22,28,60)        149.9172         estimate D2E/DX2                !
 ! D145  D(50,22,28,5)         149.3871         estimate D2E/DX2                !
 ! D146  D(50,22,28,59)         33.0207         estimate D2E/DX2                !
 ! D147  D(50,22,28,60)        -90.6546         estimate D2E/DX2                !
 ! D148  D(1,23,32,36)         179.9286         estimate D2E/DX2                !
 ! D149  D(1,23,32,65)          -0.1727         estimate D2E/DX2                !
 ! D150  D(33,23,32,36)         -0.0111         estimate D2E/DX2                !
 ! D151  D(33,23,32,65)        179.8877         estimate D2E/DX2                !
 ! D152  D(1,23,33,37)        -179.9303         estimate D2E/DX2                !
 ! D153  D(1,23,33,66)           0.037          estimate D2E/DX2                !
 ! D154  D(32,23,33,37)          0.0093         estimate D2E/DX2                !
 ! D155  D(32,23,33,66)        179.9767         estimate D2E/DX2                !
 ! D156  D(22,26,29,5)          30.3135         estimate D2E/DX2                !
 ! D157  D(22,26,29,61)        150.7994         estimate D2E/DX2                !
 ! D158  D(22,26,29,62)        -87.1176         estimate D2E/DX2                !
 ! D159  D(57,26,29,5)         152.908          estimate D2E/DX2                !
 ! D160  D(57,26,29,61)        -86.6062         estimate D2E/DX2                !
 ! D161  D(57,26,29,62)         35.4769         estimate D2E/DX2                !
 ! D162  D(58,26,29,5)         -86.1706         estimate D2E/DX2                !
 ! D163  D(58,26,29,61)         34.3152         estimate D2E/DX2                !
 ! D164  D(58,26,29,62)        156.3983         estimate D2E/DX2                !
 ! D165  D(21,30,34,38)         -0.0149         estimate D2E/DX2                !
 ! D166  D(21,30,34,67)       -179.9428         estimate D2E/DX2                !
 ! D167  D(63,30,34,38)        179.8201         estimate D2E/DX2                !
 ! D168  D(63,30,34,67)         -0.1078         estimate D2E/DX2                !
 ! D169  D(21,31,35,38)          0.0094         estimate D2E/DX2                !
 ! D170  D(21,31,35,68)        179.9727         estimate D2E/DX2                !
 ! D171  D(64,31,35,38)        179.9453         estimate D2E/DX2                !
 ! D172  D(64,31,35,68)         -0.0914         estimate D2E/DX2                !
 ! D173  D(23,32,36,39)          0.0007         estimate D2E/DX2                !
 ! D174  D(23,32,36,69)        179.9768         estimate D2E/DX2                !
 ! D175  D(65,32,36,39)       -179.9006         estimate D2E/DX2                !
 ! D176  D(65,32,36,69)          0.0755         estimate D2E/DX2                !
 ! D177  D(23,33,37,39)          0.0028         estimate D2E/DX2                !
 ! D178  D(23,33,37,70)        179.9952         estimate D2E/DX2                !
 ! D179  D(66,33,37,39)       -179.9654         estimate D2E/DX2                !
 ! D180  D(66,33,37,70)          0.0271         estimate D2E/DX2                !
 ! D181  D(30,34,38,35)          0.0132         estimate D2E/DX2                !
 ! D182  D(30,34,38,71)       -179.9661         estimate D2E/DX2                !
 ! D183  D(67,34,38,35)        179.9411         estimate D2E/DX2                !
 ! D184  D(67,34,38,71)         -0.0382         estimate D2E/DX2                !
 ! D185  D(31,35,38,34)         -0.0105         estimate D2E/DX2                !
 ! D186  D(31,35,38,71)        179.9689         estimate D2E/DX2                !
 ! D187  D(68,35,38,34)       -179.9738         estimate D2E/DX2                !
 ! D188  D(68,35,38,71)          0.0055         estimate D2E/DX2                !
 ! D189  D(32,36,39,14)       -179.9858         estimate D2E/DX2                !
 ! D190  D(32,36,39,37)          0.0114         estimate D2E/DX2                !
 ! D191  D(69,36,39,14)          0.0384         estimate D2E/DX2                !
 ! D192  D(69,36,39,37)       -179.9644         estimate D2E/DX2                !
 ! D193  D(33,37,39,14)        179.984          estimate D2E/DX2                !
 ! D194  D(33,37,39,36)         -0.0131         estimate D2E/DX2                !
 ! D195  D(70,37,39,14)         -0.0084         estimate D2E/DX2                !
 ! D196  D(70,37,39,36)        179.9945         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run= 420 maximum allowed number of steps= 450.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.568596    0.088417   -1.055796
      2         15           0        0.922814    2.978407   -1.710335
      3          8           0        0.275376    2.103096   -0.518634
      4          8           0        3.485534    0.127396    1.789940
      5          8           0        5.727286   -1.306787    3.246762
      6          8           0       -4.662317    0.967136   -1.426933
      7          8           0       -2.811739   -0.586753   -2.093937
      8          8           0       -0.324255    3.174614   -2.720786
      9          8           0        1.106018    4.446095   -1.056426
     10          8           0        3.794884    0.730843   -0.404458
     11          8           0        2.157198    2.394495   -2.332790
     12          7           0       -2.482243    0.928161   -0.009714
     13          7           0        1.794801   -0.168811    0.350094
     14          7           0       -5.823438   -4.129384    2.519032
     15          6           0       -0.158415    0.776054   -0.816509
     16          6           0        1.073556   -0.151624   -0.906883
     17          6           0       -1.157369    0.317138    0.248896
     18          6           0       -3.050266    1.566470    1.206367
     19          6           0        0.726805   -1.600794   -1.299677
     20          6           0       -2.288687    2.841607    1.588371
     21          6           0        1.901629   -2.391938   -1.818457
     22          6           0        4.813231    0.546539    2.086164
     23          6           0       -4.236370   -1.162228    0.005482
     24          6           0       -2.325238    3.894147    0.479507
     25          6           0       -2.785066    3.432976    2.908458
     26          6           0        4.928003    0.903318    3.547999
     27          6           0        3.090832    0.273537    0.489881
     28          6           0        5.743442   -0.643289    1.970916
     29          6           0        5.068718   -0.458886    4.197413
     30          6           0        2.194546   -2.392689   -3.182261
     31          6           0        2.695688   -3.122588   -0.934408
     32          6           0       -5.389954   -0.904861    0.746346
     33          6           0       -3.609709   -2.404790    0.099609
     34          6           0        3.281019   -3.124051   -3.662205
     35          6           0        3.782261   -3.853950   -1.414353
     36          6           0       -5.916881   -1.890217    1.581105
     37          6           0       -4.136734   -3.390280    0.934548
     38          6           0        4.074977   -3.854583   -2.778234
     39          6           0       -5.290324   -3.132957    1.675099
     40          1           0       -0.643782    0.789908   -1.798476
     41          1           0        1.748158    0.233040   -1.672827
     42          1           0       -0.788840    0.569902    1.248372
     43          1           0       -1.276471   -0.768297    0.250276
     44          1           0       -4.097698    1.835457    1.028873
     45          1           0       -3.034927    0.849230    2.035995
     46          1           0        0.286472   -2.146624   -0.455134
     47          1           0       -0.045699   -1.592578   -2.079937
     48          1           0       -1.232832    2.596212    1.749784
     49          1           0        1.327435   -0.535838    1.173658
     50          1           0        5.114932    1.386326    1.450966
     51          1           0       -1.960774    3.502726   -0.472724
     52          1           0       -1.704074    4.756576    0.744032
     53          1           0       -3.347350    4.254302    0.318695
     54          1           0       -2.694354    2.702114    3.718784
     55          1           0       -2.200146    4.316213    3.186077
     56          1           0       -3.836633    3.730694    2.836219
     57          1           0        4.071903    1.456516    3.943996
     58          1           0        5.840039    1.486543    3.720030
     59          1           0        6.774231   -0.321682    1.789496
     60          1           0        5.450537   -1.360372    1.198502
     61          1           0        5.648515   -0.423757    5.124082
     62          1           0        4.089705   -0.898617    4.415924
     63          1           0        1.585181   -1.825105   -3.880614
     64          1           0        2.478625   -3.131765    0.130464
     65          1           0       -5.893697    0.055820    0.690275
     66          1           0       -2.710783   -2.627924   -0.468039
     67          1           0        3.509496   -3.123783   -4.723927
     68          1           0        4.400734   -4.422456   -0.725890
     69          1           0       -6.816071   -1.677531    2.153663
     70          1           0       -3.639247   -4.354607    0.999217
     71          1           0        4.921218   -4.423587   -3.151723
     72          1           0       -0.168666    3.603592   -3.589014
     73          1           0        1.542975    5.148996   -1.583013
     74          1           0       -5.369231   -5.030392    2.588106
     75          1           0       -6.659424   -3.943234    3.056733
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0948525      0.0538174      0.0487463
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2676.2591239852 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Simple Huckel Guess.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state of the initial guess is 1-A.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.601047252916     A.U. after   17 cycles
             Convg  =    0.4640D-08             -V/T =  0.9988

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.53000  -1.49009  -1.47558  -1.44668  -1.44334
 Alpha  occ. eigenvalues --   -1.39659  -1.37702  -1.37173  -1.35640  -1.34555
 Alpha  occ. eigenvalues --   -1.32877  -1.32820  -1.30418  -1.27947  -1.24065
 Alpha  occ. eigenvalues --   -1.22662  -1.19570  -1.17838  -1.15190  -1.14501
 Alpha  occ. eigenvalues --   -1.10178  -1.09888  -1.05093  -1.02886  -0.97794
 Alpha  occ. eigenvalues --   -0.93350  -0.88993  -0.88455  -0.86886  -0.85988
 Alpha  occ. eigenvalues --   -0.84936  -0.82794  -0.80187  -0.78882  -0.77537
 Alpha  occ. eigenvalues --   -0.77044  -0.74183  -0.72307  -0.71255  -0.69457
 Alpha  occ. eigenvalues --   -0.68680  -0.67256  -0.66424  -0.65791  -0.65254
 Alpha  occ. eigenvalues --   -0.64240  -0.63628  -0.63369  -0.62069  -0.61554
 Alpha  occ. eigenvalues --   -0.61086  -0.60634  -0.59268  -0.59187  -0.58317
 Alpha  occ. eigenvalues --   -0.58053  -0.57654  -0.57175  -0.56502  -0.55805
 Alpha  occ. eigenvalues --   -0.55578  -0.55244  -0.54993  -0.54564  -0.53985
 Alpha  occ. eigenvalues --   -0.53742  -0.53364  -0.52059  -0.51821  -0.51721
 Alpha  occ. eigenvalues --   -0.51618  -0.51022  -0.50665  -0.50239  -0.50086
 Alpha  occ. eigenvalues --   -0.49775  -0.48806  -0.47970  -0.47787  -0.47628
 Alpha  occ. eigenvalues --   -0.47315  -0.46689  -0.46547  -0.46277  -0.46186
 Alpha  occ. eigenvalues --   -0.45873  -0.45748  -0.45611  -0.45116  -0.45087
 Alpha  occ. eigenvalues --   -0.44788  -0.44575  -0.43546  -0.43329  -0.43087
 Alpha  occ. eigenvalues --   -0.42914  -0.42037  -0.41765  -0.41680  -0.41006
 Alpha  occ. eigenvalues --   -0.40922  -0.38012  -0.37794  -0.37544  -0.36965
 Alpha  occ. eigenvalues --   -0.34792  -0.34111  -0.33737
 Alpha virt. eigenvalues --   -0.03282  -0.00601   0.00311   0.01205   0.02320
 Alpha virt. eigenvalues --    0.02737   0.04837   0.05363   0.07348   0.07665
 Alpha virt. eigenvalues --    0.08589   0.09403   0.10050   0.10822   0.11013
 Alpha virt. eigenvalues --    0.11266   0.11364   0.11658   0.11962   0.12121
 Alpha virt. eigenvalues --    0.12679   0.12735   0.12940   0.13014   0.13423
 Alpha virt. eigenvalues --    0.13705   0.13845   0.14188   0.14299   0.14321
 Alpha virt. eigenvalues --    0.14375   0.14689   0.14822   0.14946   0.15107
 Alpha virt. eigenvalues --    0.15295   0.15331   0.15583   0.15667   0.15758
 Alpha virt. eigenvalues --    0.15789   0.15917   0.16012   0.16083   0.16216
 Alpha virt. eigenvalues --    0.16407   0.16596   0.16812   0.16937   0.17015
 Alpha virt. eigenvalues --    0.17110   0.17340   0.17443   0.17526   0.17620
 Alpha virt. eigenvalues --    0.17709   0.17746   0.17871   0.18023   0.18091
 Alpha virt. eigenvalues --    0.18154   0.18206   0.18497   0.18695   0.18731
 Alpha virt. eigenvalues --    0.19325   0.19518   0.19593   0.19736   0.19774
 Alpha virt. eigenvalues --    0.19883   0.20021   0.20637   0.21191   0.21217
 Alpha virt. eigenvalues --    0.21425   0.21650   0.21693   0.21783   0.22118
 Alpha virt. eigenvalues --    0.22993   0.23182   0.24768   0.28013
          Condensed to atoms (all electrons):
 Mulliken atomic charges:
              1
     1  S    2.619608
     2  P    2.544494
     3  O   -0.688085
     4  O   -0.274368
     5  O   -0.279068
     6  O   -0.870053
     7  O   -0.892214
     8  O   -0.801971
     9  O   -0.781539
    10  O   -0.353026
    11  O   -1.052731
    12  N   -0.726014
    13  N   -0.383217
    14  N   -0.426088
    15  C    0.072007
    16  C    0.006662
    17  C   -0.027962
    18  C   -0.024408
    19  C   -0.136391
    20  C   -0.105698
    21  C   -0.073751
    22  C    0.023172
    23  C   -0.803051
    24  C   -0.196884
    25  C   -0.207870
    26  C   -0.196569
    27  C    0.399231
    28  C   -0.045776
    29  C   -0.024594
    30  C   -0.110953
    31  C   -0.119641
    32  C    0.012772
    33  C    0.008636
    34  C   -0.125290
    35  C   -0.129827
    36  C   -0.229825
    37  C   -0.229848
    38  C   -0.126463
    39  C    0.171670
    40  H    0.113152
    41  H    0.169716
    42  H    0.115742
    43  H    0.079987
    44  H    0.098373
    45  H    0.069166
    46  H    0.078392
    47  H    0.111147
    48  H    0.096769
    49  H    0.233234
    50  H    0.129557
    51  H    0.088933
    52  H    0.072999
    53  H    0.068092
    54  H    0.065834
    55  H    0.081563
    56  H    0.071326
    57  H    0.112053
    58  H    0.102928
    59  H    0.087056
    60  H    0.114887
    61  H    0.090449
    62  H    0.080630
    63  H    0.134998
    64  H    0.127826
    65  H    0.150020
    66  H    0.146334
    67  H    0.131062
    68  H    0.129891
    69  H    0.137600
    70  H    0.137723
    71  H    0.128531
    72  H    0.281839
    73  H    0.282009
    74  H    0.232614
    75  H    0.232491
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  S    2.619608
     2  P    2.544494
     3  O   -0.688085
     4  O   -0.274368
     5  O   -0.279068
     6  O   -0.870053
     7  O   -0.892214
     8  O   -0.520132
     9  O   -0.499530
    10  O   -0.353026
    11  O   -1.052731
    12  N   -0.726014
    13  N   -0.149983
    14  N    0.039016
    15  C    0.185160
    16  C    0.176378
    17  C    0.167768
    18  C    0.143130
    19  C    0.053148
    20  C   -0.008929
    21  C   -0.073751
    22  C    0.152729
    23  C   -0.803051
    24  C    0.033140
    25  C    0.010854
    26  C    0.018412
    27  C    0.399231
    28  C    0.156167
    29  C    0.146486
    30  C    0.024045
    31  C    0.008185
    32  C    0.162793
    33  C    0.154971
    34  C    0.005773
    35  C    0.000063
    36  C   -0.092225
    37  C   -0.092125
    38  C    0.002068
    39  C    0.171670
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.7009    Y=             -0.4262    Z=              5.3881  Tot=              6.5506
 N-N= 2.676259123985D+03 E-N=-4.703925919358D+03  KE=-4.928555429110D+02
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000313979    0.004522220   -0.024235602
      2       15          -0.036852472   -0.015143531    0.013926143
      3        8           0.001872234    0.002426050    0.004619937
      4        8           0.001351534    0.005753264   -0.017202047
      5        8          -0.003348297   -0.005740491   -0.002716843
      6        8          -0.023065343   -0.014674775   -0.009428767
      7        8           0.011030284    0.018103033   -0.015176797
      8        8          -0.017233545    0.008625633    0.009054301
      9        8          -0.002760007   -0.004586921    0.017850270
     10        8          -0.024182541    0.008688634    0.007933135
     11        8           0.054824731    0.032329183   -0.010242846
     12        7           0.020664351   -0.028234039   -0.025023125
     13        7           0.011507958   -0.003100812   -0.020677890
     14        7          -0.006206531    0.009079872    0.010051417
     15        6          -0.015232859    0.006147595   -0.000560481
     16        6          -0.006435877   -0.026324930   -0.041916240
     17        6           0.036084660    0.029608939    0.028833071
     18        6          -0.028741671   -0.001378953    0.037862057
     19        6          -0.010874892   -0.007588149    0.011233761
     20        6           0.009602428    0.019000680    0.002992961
     21        6           0.011794395    0.017225236   -0.005963116
     22        6          -0.004973558    0.006204081    0.013315117
     23        6          -0.021176525    0.029899058    0.030973221
     24        6           0.008246503   -0.008451401   -0.018758649
     25        6           0.000360413   -0.015079218    0.017294071
     26        6           0.012461216   -0.000923368   -0.013070244
     27        6           0.032197211   -0.011254514    0.011202266
     28        6          -0.005404050   -0.011299568   -0.010303687
     29        6          -0.004454297   -0.002393975    0.000377926
     30        6          -0.006081352   -0.004644189   -0.001808376
     31        6          -0.004728515   -0.004790154    0.005427504
     32        6          -0.001260385   -0.017422902   -0.011034142
     33        6           0.014683893   -0.003337639   -0.014211310
     34        6           0.001906106    0.000885328   -0.008947549
     35        6           0.004858623    0.002909061    0.006934988
     36        6           0.002715336    0.024360726    0.014264256
     37        6          -0.021442067    0.003647587    0.018963248
     38        6           0.006183574    0.004304700   -0.001984583
     39        6           0.026998747   -0.040791545   -0.048071392
     40        1           0.008745388   -0.003545189    0.022265644
     41        1          -0.018712009    0.012000725    0.023872440
     42        1          -0.006178988    0.013791126   -0.015692521
     43        1          -0.000821884   -0.026104239    0.002286394
     44        1           0.019282743    0.002378034    0.009841748
     45        1          -0.002850456   -0.008916113   -0.018242864
     46        1           0.005931218   -0.004602841   -0.016681931
     47        1           0.012800056    0.001956590    0.014669982
     48        1          -0.021278313   -0.006804496   -0.003018256
     49        1          -0.007297294    0.003651285    0.017334446
     50        1          -0.004033161    0.010370635    0.016499914
     51        1          -0.005662834   -0.011191806    0.010743361
     52        1          -0.009610662    0.012049431   -0.004883166
     53        1           0.015746231    0.003439134    0.001580135
     54        1          -0.001732300   -0.010021166   -0.012404282
     55        1          -0.009624029    0.012103814    0.001350984
     56        1           0.014844524    0.003172090    0.003783556
     57        1           0.013264560    0.007749240   -0.001735191
     58        1          -0.012735891    0.011077143    0.001374108
     59        1          -0.017854340    0.005873037    0.004448107
     60        1           0.007147990   -0.014071551    0.006456894
     61        1          -0.013684783   -0.000325906   -0.011711735
     62        1           0.016923527   -0.007773319   -0.003527326
     63        1           0.005951789    0.004573470    0.006123383
     64        1           0.002971664    0.002604013   -0.008513661
     65        1           0.004166645    0.010404222    0.005169133
     66        1          -0.009300088   -0.001711026    0.007586795
     67        1          -0.002133956   -0.001397562    0.009293682
     68        1          -0.005334379   -0.003611742   -0.007059275
     69        1           0.008356568    0.003025411   -0.004179276
     70        1          -0.004710335   -0.008451015   -0.001747700
     71        1          -0.007738846   -0.005405279    0.002210662
     72        1           0.001328686   -0.007817852   -0.023158750
     73        1           0.008200591   -0.019032150   -0.013481183
     74        1           0.010016015    0.019690673    0.005995165
     75        1          -0.018959079   -0.005686628    0.011374621
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.054824731 RMS     0.014490956

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.063496039 RMS     0.009419170
 Search for a local minimum.
 Step number   1 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
     Eigenvalues ---    0.00230   0.00230   0.00322   0.00357   0.00378
     Eigenvalues ---    0.00378   0.00551   0.00611   0.00655   0.00754
     Eigenvalues ---    0.00767   0.00896   0.00950   0.01040   0.01327
     Eigenvalues ---    0.01382   0.01422   0.01492   0.01554   0.01554
     Eigenvalues ---    0.01555   0.01596   0.01974   0.02002   0.02045
     Eigenvalues ---    0.02135   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02964   0.03186   0.03188   0.03226
     Eigenvalues ---    0.03324   0.03675   0.03799   0.03846   0.04148
     Eigenvalues ---    0.04229   0.04285   0.04577   0.04636   0.04789
     Eigenvalues ---    0.05024   0.05104   0.05230   0.05284   0.05356
     Eigenvalues ---    0.05413   0.05431   0.05524   0.05568   0.05570
     Eigenvalues ---    0.05619   0.05799   0.06083   0.06137   0.06170
     Eigenvalues ---    0.06766   0.07137   0.07357   0.08029   0.09048
     Eigenvalues ---    0.09183   0.09682   0.10345   0.10422   0.10683
     Eigenvalues ---    0.11290   0.11355   0.11512   0.12582   0.12624
     Eigenvalues ---    0.12732   0.13007   0.13008   0.13295   0.13384
     Eigenvalues ---    0.14931   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16767   0.16975   0.17113   0.17297
     Eigenvalues ---    0.17946   0.18671   0.19794   0.19851   0.19900
     Eigenvalues ---    0.20805   0.21371   0.21496   0.21581   0.21814
     Eigenvalues ---    0.21921   0.21945   0.22000   0.22000   0.22000
     Eigenvalues ---    0.22000   0.22982   0.23486   0.24000   0.25000
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25000   0.25000   0.28095   0.28432   0.28544
     Eigenvalues ---    0.28818   0.29094   0.29342   0.29488   0.29489
     Eigenvalues ---    0.30145   0.30264   0.31512   0.32918   0.33864
     Eigenvalues ---    0.33903   0.33931   0.34039   0.34111   0.34134
     Eigenvalues ---    0.34141   0.34176   0.34189   0.34204   0.34209
     Eigenvalues ---    0.34211   0.34213   0.34226   0.34242   0.34249
     Eigenvalues ---    0.34260   0.34365   0.34372   0.34392   0.34411
     Eigenvalues ---    0.34565   0.34588   0.34727   0.35160   0.35160
     Eigenvalues ---    0.35183   0.35184   0.35242   0.35257   0.35263
     Eigenvalues ---    0.35276   0.35280   0.38113   0.38336   0.39098
     Eigenvalues ---    0.41341   0.41945   0.42129   0.42133   0.42323
     Eigenvalues ---    0.42508   0.43936   0.45051   0.45742   0.45762
     Eigenvalues ---    0.46464   0.46468   0.46473   0.46476   0.46480
     Eigenvalues ---    0.46482   0.46487   0.46495   0.48034   0.48066
     Eigenvalues ---    0.48575   0.49737   0.51197   0.51222   0.51657
     Eigenvalues ---    0.76445   0.92498   0.95338   0.953851000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.64467427D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.582
 Iteration  1 RMS(Cart)=  0.13914926 RMS(Int)=  0.00159843
 Iteration  2 RMS(Cart)=  0.00605452 RMS(Int)=  0.00006507
 Iteration  3 RMS(Cart)=  0.00000902 RMS(Int)=  0.00006502
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006502
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.74246  -0.02884   0.00000  -0.01612  -0.01612   2.72634
    R2        2.74266  -0.02572   0.00000  -0.01439  -0.01439   2.72827
    R3        3.26196  -0.04801   0.00000  -0.06717  -0.06717   3.19480
    R4        3.34665  -0.03744   0.00000  -0.05854  -0.05854   3.28811
    R5        3.05031  -0.01031   0.00000  -0.01048  -0.01048   3.03983
    R6        3.05569  -0.02125   0.00000  -0.02179  -0.02179   3.03389
    R7        3.05603  -0.02441   0.00000  -0.02504  -0.02504   3.03099
    R8        2.83592  -0.06350   0.00000  -0.04339  -0.04339   2.79252
    R9        2.69771  -0.00576   0.00000  -0.00670  -0.00670   2.69101
   R10        2.68993   0.01515   0.00000   0.01742   0.01742   2.70735
   R11        2.58230   0.02155   0.00000   0.02078   0.02078   2.60308
   R12        2.71771   0.00719   0.00000   0.00781   0.00780   2.72551
   R13        2.70989   0.00768   0.00000   0.00811   0.00808   2.71797
   R14        1.85352  -0.02428   0.00000  -0.02358  -0.02358   1.82994
   R15        1.85376  -0.02411   0.00000  -0.02343  -0.02343   1.83033
   R16        2.31803   0.02240   0.00000   0.01288   0.01288   2.33090
   R17        2.80006  -0.02521   0.00000  -0.03408  -0.03408   2.76598
   R18        2.80861  -0.03034   0.00000  -0.04151  -0.04151   2.76710
   R19        2.73879   0.00360   0.00000   0.00445   0.00445   2.74324
   R20        2.60131   0.00745   0.00000   0.00742   0.00742   2.60874
   R21        1.91916  -0.01905   0.00000  -0.02063  -0.02063   1.89854
   R22        2.66532  -0.03891   0.00000  -0.04304  -0.04304   2.62228
   R23        1.91123  -0.02288   0.00000  -0.02446  -0.02446   1.88677
   R24        1.91101  -0.02282   0.00000  -0.02439  -0.02439   1.88662
   R25        2.91931   0.01680   0.00000   0.02659   0.02659   2.94590
   R26        2.89295   0.00854   0.00000   0.01307   0.01307   2.90602
   R27        2.07012   0.02412   0.00000   0.03275   0.03275   2.10287
   R28        2.91203   0.00141   0.00000   0.00220   0.00220   2.91423
   R29        2.06121   0.03224   0.00000   0.04323   0.04323   2.10444
   R30        2.06893   0.02093   0.00000   0.02837   0.02837   2.09730
   R31        2.06349   0.02505   0.00000   0.03370   0.03370   2.09719
   R32        2.89807  -0.00184   0.00000  -0.00284  -0.00284   2.89523
   R33        2.07093   0.02105   0.00000   0.02860   0.02860   2.09953
   R34        2.07264   0.02025   0.00000   0.02759   0.02759   2.10023
   R35        2.85045  -0.01424   0.00000  -0.02062  -0.02062   2.82983
   R36        2.07447   0.01808   0.00000   0.02469   0.02469   2.09915
   R37        2.07495   0.01904   0.00000   0.02602   0.02602   2.10097
   R38        2.88996  -0.01163   0.00000  -0.01773  -0.01773   2.87223
   R39        2.88995  -0.01167   0.00000  -0.01779  -0.01779   2.87216
   R40        2.07104   0.02233   0.00000   0.03036   0.03036   2.10140
   R41        2.63599   0.00406   0.00000   0.00439   0.00439   2.64039
   R42        2.63610   0.00420   0.00000   0.00454   0.00454   2.64064
   R43        2.85181   0.02282   0.00000   0.03388   0.03390   2.88571
   R44        2.86234   0.02579   0.00000   0.03879   0.03881   2.90114
   R45        2.06987   0.01951   0.00000   0.02647   0.02647   2.09634
   R46        2.63606   0.00388   0.00000   0.00314   0.00313   2.63920
   R47        2.63583   0.00398   0.00000   0.00323   0.00323   2.63906
   R48        2.06386   0.01612   0.00000   0.02169   0.02169   2.08555
   R49        2.06975   0.01580   0.00000   0.02144   0.02144   2.09118
   R50        2.07034   0.01601   0.00000   0.02175   0.02175   2.09208
   R51        2.06924   0.01590   0.00000   0.02156   0.02156   2.09080
   R52        2.06950   0.01511   0.00000   0.02049   0.02049   2.08999
   R53        2.06979   0.01553   0.00000   0.02108   0.02108   2.09086
   R54        2.86413   0.01860   0.00000   0.02791   0.02790   2.89203
   R55        2.06642   0.01525   0.00000   0.02060   0.02060   2.08702
   R56        2.07143   0.01661   0.00000   0.02259   0.02259   2.09402
   R57        2.06912   0.01929   0.00000   0.02615   0.02615   2.09527
   R58        2.06718   0.01644   0.00000   0.02222   0.02222   2.08940
   R59        2.06674   0.01677   0.00000   0.02266   0.02266   2.08940
   R60        2.06973   0.01890   0.00000   0.02564   0.02564   2.09536
   R61        2.63592   0.00164   0.00000   0.00173   0.00173   2.63765
   R62        2.05379   0.00959   0.00000   0.01272   0.01272   2.06651
   R63        2.63607   0.00157   0.00000   0.00165   0.00165   2.63772
   R64        2.05377   0.00927   0.00000   0.01230   0.01230   2.06607
   R65        2.63575  -0.00426   0.00000  -0.00449  -0.00449   2.63126
   R66        2.05260   0.01199   0.00000   0.01588   0.01588   2.06848
   R67        2.63620  -0.00458   0.00000  -0.00484  -0.00484   2.63136
   R68        2.05284   0.01180   0.00000   0.01563   0.01563   2.06847
   R69        2.63578   0.00167   0.00000   0.00166   0.00166   2.63744
   R70        2.05230   0.00963   0.00000   0.01275   0.01275   2.06505
   R71        2.63605   0.00135   0.00000   0.00131   0.00131   2.63737
   R72        2.05250   0.00955   0.00000   0.01265   0.01265   2.06515
   R73        2.63602   0.02613   0.00000   0.02853   0.02853   2.66456
   R74        2.05416   0.00981   0.00000   0.01302   0.01302   2.06718
   R75        2.63574   0.02628   0.00000   0.02867   0.02867   2.66442
   R76        2.05416   0.00982   0.00000   0.01303   0.01303   2.06719
   R77        2.05223   0.00969   0.00000   0.01283   0.01283   2.06506
    A1        2.08491  -0.00038   0.00000  -0.00126  -0.00134   2.08357
    A2        1.91211  -0.00006   0.00000  -0.00071  -0.00074   1.91137
    A3        1.87200   0.00235   0.00000   0.00744   0.00743   1.87943
    A4        1.90879  -0.00442   0.00000  -0.01176  -0.01177   1.89702
    A5        1.87210   0.00293   0.00000   0.00693   0.00691   1.87901
    A6        1.79024  -0.00008   0.00000   0.00043   0.00044   1.79068
    A7        1.79036  -0.00226   0.00000  -0.00486  -0.00485   1.78551
    A8        1.81219  -0.00222   0.00000  -0.00244  -0.00251   1.80969
    A9        2.00992   0.01152   0.00000   0.02744   0.02742   2.03734
   A10        1.80279  -0.00109   0.00000  -0.00648  -0.00655   1.79625
   A11        2.00687  -0.00650   0.00000  -0.01540  -0.01543   1.99144
   A12        2.01270  -0.00038   0.00000  -0.00056  -0.00073   2.01196
   A13        2.06226  -0.00070   0.00000  -0.00121  -0.00121   2.06105
   A14        2.02184   0.00139   0.00000   0.00240   0.00240   2.02424
   A15        1.89704   0.00513   0.00000   0.00875   0.00868   1.90572
   A16        2.07588  -0.00488   0.00000  -0.01151  -0.01151   2.06437
   A17        2.07568  -0.00924   0.00000  -0.02180  -0.02180   2.05388
   A18        2.05769  -0.00740   0.00000  -0.01406  -0.01406   2.04363
   A19        2.05360  -0.00356   0.00000  -0.00622  -0.00618   2.04742
   A20        1.95630   0.01130   0.00000   0.02297   0.02298   1.97927
   A21        2.15652   0.00433   0.00000   0.00822   0.00822   2.16474
   A22        2.06984  -0.00414   0.00000  -0.00877  -0.00878   2.06107
   A23        2.05676  -0.00020   0.00000   0.00053   0.00053   2.05729
   A24        2.09496  -0.00041   0.00000  -0.00097  -0.00098   2.09399
   A25        2.09506  -0.00044   0.00000  -0.00104  -0.00104   2.09402
   A26        2.09316   0.00085   0.00000   0.00201   0.00201   2.09518
   A27        1.90509   0.01601   0.00000   0.03559   0.03531   1.94040
   A28        1.90894  -0.00501   0.00000  -0.01435  -0.01401   1.89492
   A29        1.88591  -0.00392   0.00000  -0.00591  -0.00618   1.87973
   A30        1.96176  -0.01503   0.00000  -0.03152  -0.03136   1.93040
   A31        1.88441   0.00233   0.00000   0.00767   0.00755   1.89196
   A32        1.91613   0.00613   0.00000   0.00979   0.00981   1.92594
   A33        1.93184   0.00620   0.00000   0.01306   0.01330   1.94514
   A34        1.89853   0.00979   0.00000   0.02178   0.02184   1.92038
   A35        1.88119  -0.00361   0.00000  -0.00033  -0.00055   1.88064
   A36        1.98252  -0.01937   0.00000  -0.04495  -0.04497   1.93755
   A37        1.89920   0.00281   0.00000   0.00179   0.00169   1.90088
   A38        1.86693   0.00467   0.00000   0.01032   0.01003   1.87696
   A39        1.91599   0.02358   0.00000   0.04485   0.04500   1.96099
   A40        1.94454  -0.00815   0.00000  -0.01284  -0.01292   1.93162
   A41        1.88873  -0.00519   0.00000  -0.00825  -0.00786   1.88088
   A42        1.92460  -0.00563   0.00000  -0.00843  -0.00856   1.91605
   A43        1.94984  -0.01297   0.00000  -0.03245  -0.03241   1.91744
   A44        1.83906   0.00709   0.00000   0.01465   0.01442   1.85347
   A45        1.95101   0.01690   0.00000   0.03215   0.03221   1.98322
   A46        1.91578  -0.00687   0.00000  -0.01534  -0.01535   1.90043
   A47        1.90998  -0.00560   0.00000  -0.01043  -0.01046   1.89952
   A48        1.88693  -0.00407   0.00000  -0.00679  -0.00670   1.88024
   A49        1.92663  -0.00496   0.00000  -0.00827  -0.00824   1.91839
   A50        1.87171   0.00406   0.00000   0.00763   0.00752   1.87923
   A51        1.98849  -0.00679   0.00000  -0.01412  -0.01414   1.97435
   A52        1.94095   0.00114   0.00000   0.00069   0.00071   1.94165
   A53        1.90965  -0.00188   0.00000  -0.00780  -0.00777   1.90188
   A54        1.89254   0.00264   0.00000   0.00581   0.00577   1.89831
   A55        1.88335   0.00457   0.00000   0.01065   0.01056   1.89391
   A56        1.84233   0.00103   0.00000   0.00671   0.00666   1.84899
   A57        1.96036   0.00184   0.00000   0.00045   0.00028   1.96063
   A58        1.95558  -0.00566   0.00000  -0.01750  -0.01754   1.93804
   A59        1.90598   0.00059   0.00000   0.00328   0.00332   1.90930
   A60        1.93049  -0.00077   0.00000  -0.00520  -0.00532   1.92518
   A61        1.85868   0.00134   0.00000   0.01015   0.01015   1.86883
   A62        1.84643   0.00314   0.00000   0.01115   0.01118   1.85761
   A63        2.09450  -0.00013   0.00000  -0.00039  -0.00039   2.09411
   A64        2.09452   0.00131   0.00000   0.00209   0.00209   2.09661
   A65        2.09416  -0.00117   0.00000  -0.00170  -0.00170   2.09246
   A66        1.91998  -0.00536   0.00000  -0.01852  -0.01846   1.90152
   A67        1.90253   0.00474   0.00000   0.01056   0.01050   1.91303
   A68        1.94120  -0.00223   0.00000  -0.00628  -0.00625   1.93495
   A69        1.78514  -0.00397   0.00000  -0.00541  -0.00542   1.77972
   A70        1.93857   0.00539   0.00000   0.01563   0.01561   1.95418
   A71        1.97032   0.00120   0.00000   0.00359   0.00357   1.97389
   A72        2.09417  -0.00026   0.00000   0.00122   0.00122   2.09539
   A73        2.09455  -0.00036   0.00000   0.00104   0.00104   2.09560
   A74        2.09446   0.00062   0.00000  -0.00227  -0.00228   2.09219
   A75        1.95794  -0.00376   0.00000  -0.00900  -0.00903   1.94892
   A76        1.93186  -0.00348   0.00000  -0.00813  -0.00815   1.92370
   A77        1.93369  -0.00189   0.00000  -0.00443  -0.00445   1.92924
   A78        1.87918   0.00383   0.00000   0.00896   0.00893   1.88811
   A79        1.87672   0.00290   0.00000   0.00669   0.00667   1.88339
   A80        1.88148   0.00297   0.00000   0.00725   0.00724   1.88871
   A81        1.93243  -0.00164   0.00000  -0.00358  -0.00359   1.92884
   A82        1.93621  -0.00430   0.00000  -0.01040  -0.01043   1.92578
   A83        1.93885  -0.00142   0.00000  -0.00338  -0.00339   1.93546
   A84        1.88228   0.00313   0.00000   0.00743   0.00741   1.88969
   A85        1.88575   0.00198   0.00000   0.00519   0.00519   1.89093
   A86        1.88629   0.00262   0.00000   0.00564   0.00561   1.89190
   A87        1.78199  -0.00026   0.00000   0.00213   0.00212   1.78412
   A88        1.99418  -0.00051   0.00000  -0.00120  -0.00121   1.99297
   A89        1.91887  -0.00194   0.00000  -0.00948  -0.00951   1.90936
   A90        1.95218   0.00302   0.00000   0.00784   0.00782   1.96000
   A91        1.91103  -0.00051   0.00000   0.00008   0.00009   1.91112
   A92        1.90222   0.00012   0.00000   0.00051   0.00049   1.90271
   A93        2.17454  -0.01996   0.00000  -0.03449  -0.03449   2.14005
   A94        1.91154   0.00543   0.00000   0.00938   0.00938   1.92092
   A95        2.19710   0.01453   0.00000   0.02511   0.02511   2.22221
   A96        1.86294   0.00031   0.00000   0.00303   0.00302   1.86597
   A97        1.86824   0.00109   0.00000   0.00135   0.00136   1.86961
   A98        1.89756  -0.00209   0.00000  -0.00679  -0.00679   1.89077
   A99        1.93910  -0.00089   0.00000  -0.00253  -0.00255   1.93654
   A100       1.98692   0.00010   0.00000  -0.00035  -0.00032   1.98660
   A101       1.90458   0.00147   0.00000   0.00514   0.00514   1.90972
   A102       1.86504   0.00059   0.00000   0.00196   0.00194   1.86697
   A103       1.91477  -0.00368   0.00000  -0.01158  -0.01154   1.90322
   A104       1.88113  -0.00075   0.00000  -0.00427  -0.00429   1.87684
   A105       1.96427   0.00228   0.00000   0.00704   0.00703   1.97131
   A106       1.94265   0.00012   0.00000   0.00048   0.00047   1.94311
   A107       1.89413   0.00119   0.00000   0.00547   0.00542   1.89955
   A108       2.09468  -0.00013   0.00000  -0.00006  -0.00006   2.09462
   A109       2.10624  -0.00135   0.00000  -0.00330  -0.00330   2.10294
   A110       2.08226   0.00147   0.00000   0.00336   0.00336   2.08562
   A111       2.09435   0.00017   0.00000   0.00047   0.00047   2.09483
   A112       2.10794  -0.00157   0.00000  -0.00375  -0.00375   2.10419
   A113       2.08089   0.00140   0.00000   0.00328   0.00328   2.08417
   A114       2.09432   0.00523   0.00000   0.00801   0.00801   2.10234
   A115       2.11682  -0.00548   0.00000  -0.01076  -0.01076   2.10606
   A116       2.07204   0.00025   0.00000   0.00275   0.00275   2.07479
   A117       2.09437   0.00533   0.00000   0.00818   0.00818   2.10255
   A118       2.11706  -0.00534   0.00000  -0.01040  -0.01040   2.10666
   A119       2.07176   0.00000   0.00000   0.00221   0.00221   2.07397
   A120       2.09432   0.00067   0.00000   0.00106   0.00106   2.09537
   A121       2.09453  -0.00057   0.00000  -0.00108  -0.00108   2.09345
   A122       2.09434  -0.00010   0.00000   0.00002   0.00002   2.09436
   A123       2.09450   0.00044   0.00000   0.00060   0.00060   2.09510
   A124       2.09426  -0.00038   0.00000  -0.00069  -0.00069   2.09357
   A125       2.09442  -0.00006   0.00000   0.00008   0.00008   2.09451
   A126       2.09443  -0.00244   0.00000  -0.00303  -0.00302   2.09140
   A127       2.08234   0.00074   0.00000   0.00038   0.00038   2.08272
   A128       2.10642   0.00170   0.00000   0.00265   0.00264   2.10907
   A129       2.09429  -0.00246   0.00000  -0.00309  -0.00309   2.09121
   A130       2.08221   0.00077   0.00000   0.00047   0.00047   2.08268
   A131       2.10668   0.00169   0.00000   0.00262   0.00262   2.10930
   A132       2.09436   0.00002   0.00000  -0.00037  -0.00037   2.09398
   A133       2.09442   0.00002   0.00000   0.00025   0.00025   2.09467
   A134       2.09441  -0.00004   0.00000   0.00013   0.00013   2.09453
   A135       2.09432   0.00317   0.00000   0.00396   0.00396   2.09828
   A136       2.09437   0.00311   0.00000   0.00385   0.00384   2.09821
   A137       2.09449  -0.00628   0.00000  -0.00781  -0.00780   2.08669
    D1       -2.91528   0.00418   0.00000   0.00983   0.00982  -2.90546
    D2        0.93705  -0.00078   0.00000  -0.00308  -0.00310   0.93395
    D3       -0.59943   0.00004   0.00000  -0.00191  -0.00189  -0.60132
    D4       -3.03028  -0.00491   0.00000  -0.01482  -0.01481  -3.04509
    D5        1.38363   0.00157   0.00000   0.00146   0.00147   1.38510
    D6       -1.04722  -0.00339   0.00000  -0.01144  -0.01145  -1.05867
    D7       -0.44268   0.00120   0.00000   0.00457   0.00459  -0.43810
    D8        2.69785   0.00032   0.00000  -0.00042  -0.00041   2.69745
    D9       -2.70250  -0.00180   0.00000  -0.00334  -0.00336  -2.70585
   D10        0.43804  -0.00268   0.00000  -0.00833  -0.00836   0.42969
   D11        1.57084   0.00203   0.00000   0.00690   0.00691   1.57775
   D12       -1.57181   0.00115   0.00000   0.00191   0.00191  -1.56989
   D13        1.14587   0.00283   0.00000   0.01525   0.01523   1.16110
   D14        3.01880   0.00023   0.00000   0.00593   0.00586   3.02466
   D15       -1.04729   0.00565   0.00000   0.02150   0.02159  -1.02570
   D16       -3.03111  -0.00321   0.00000  -0.00483  -0.00480  -3.03591
   D17        1.37197   0.00023   0.00000   0.00135   0.00140   1.37337
   D18       -0.83596   0.00569   0.00000   0.01679   0.01671  -0.81924
   D19        3.07382   0.00423   0.00000   0.00768   0.00767   3.08149
   D20       -1.34575   0.00072   0.00000  -0.00047  -0.00048  -1.34623
   D21        0.85846  -0.00866   0.00000  -0.02545  -0.02543   0.83303
   D22        1.33785   0.01696   0.00000   0.07530   0.07536   1.41321
   D23       -2.79246   0.00545   0.00000   0.04998   0.04985  -2.74261
   D24       -0.70723   0.00766   0.00000   0.05007   0.05013  -0.65710
   D25        2.71282   0.00155   0.00000   0.00070   0.00079   2.71360
   D26       -1.62611  -0.00340   0.00000  -0.00963  -0.00964  -1.63575
   D27        0.55743  -0.00001   0.00000  -0.00183  -0.00191   0.55551
   D28       -0.00015  -0.00034   0.00000  -0.00181  -0.00184  -0.00200
   D29       -3.14147  -0.00080   0.00000  -0.00433  -0.00430   3.13741
   D30       -0.19880   0.00080   0.00000   0.00586   0.00591  -0.19290
   D31        1.87884   0.00048   0.00000   0.00517   0.00520   1.88404
   D32       -2.34912   0.00171   0.00000   0.00840   0.00843  -2.34069
   D33       -0.20975   0.00005   0.00000   0.00176   0.00177  -0.20798
   D34       -2.34399  -0.00093   0.00000  -0.00121  -0.00119  -2.34518
   D35        1.87990   0.00011   0.00000   0.00111   0.00109   1.88098
   D36        1.54245  -0.00361   0.00000  -0.01751  -0.01743   1.52502
   D37       -2.60364   0.00009   0.00000  -0.00578  -0.00577  -2.60941
   D38       -0.58968   0.00109   0.00000  -0.00003  -0.00005  -0.58973
   D39       -2.27247  -0.00416   0.00000  -0.01559  -0.01555  -2.28802
   D40       -0.13537  -0.00046   0.00000  -0.00386  -0.00390  -0.13927
   D41        1.87858   0.00054   0.00000   0.00189   0.00183   1.88041
   D42       -2.57900   0.00125   0.00000   0.01473   0.01477  -2.56423
   D43       -0.48531   0.00244   0.00000   0.01670   0.01662  -0.46869
   D44        1.56434   0.00007   0.00000   0.01085   0.01092   1.57525
   D45        1.23421   0.00342   0.00000   0.01614   0.01616   1.25037
   D46       -2.95529   0.00462   0.00000   0.01811   0.01801  -2.93728
   D47       -0.90565   0.00224   0.00000   0.01227   0.01231  -0.89334
   D48       -2.04595  -0.00695   0.00000  -0.01930  -0.01926  -2.06521
   D49        2.04747   0.00649   0.00000   0.01345   0.01340   2.06087
   D50        0.02912  -0.00217   0.00000  -0.00982  -0.00980   0.01932
   D51        1.10834  -0.00654   0.00000  -0.01690  -0.01687   1.09147
   D52       -1.08143   0.00690   0.00000   0.01585   0.01580  -1.06563
   D53       -3.09977  -0.00176   0.00000  -0.00742  -0.00741  -3.10718
   D54       -3.14158   0.00011   0.00000   0.00063   0.00065  -3.14093
   D55        0.00029  -0.00036   0.00000  -0.00192  -0.00193  -0.00165
   D56       -0.01260  -0.00032   0.00000  -0.00181  -0.00180  -0.01440
   D57        3.12927  -0.00079   0.00000  -0.00436  -0.00438   3.12488
   D58       -3.14083  -0.00024   0.00000  -0.00139  -0.00139   3.14096
   D59        0.00081  -0.00015   0.00000  -0.00086  -0.00086  -0.00005
   D60       -0.00082   0.00015   0.00000   0.00085   0.00084   0.00003
   D61        3.14083   0.00024   0.00000   0.00137   0.00137  -3.14099
   D62        1.05347  -0.00225   0.00000   0.00408   0.00387   1.05734
   D63       -3.08807   0.00120   0.00000   0.00985   0.00955  -3.07852
   D64       -1.01067  -0.00322   0.00000  -0.00431  -0.00447  -1.01514
   D65       -1.06769   0.00287   0.00000   0.01829   0.01843  -1.04926
   D66        1.07396   0.00632   0.00000   0.02406   0.02410   1.09806
   D67       -3.13183   0.00190   0.00000   0.00990   0.01009  -3.12174
   D68        3.09950   0.00307   0.00000   0.02067   0.02078   3.12028
   D69       -1.04204   0.00653   0.00000   0.02643   0.02645  -1.01559
   D70        1.03536   0.00210   0.00000   0.01228   0.01244   1.04780
   D71        1.35802  -0.00234   0.00000   0.00150   0.00150   1.35952
   D72       -0.79086  -0.00423   0.00000  -0.00698  -0.00708  -0.79795
   D73       -2.82983  -0.00148   0.00000   0.00015  -0.00017  -2.83001
   D74       -2.80621   0.00450   0.00000   0.01573   0.01600  -2.79021
   D75        1.32810   0.00261   0.00000   0.00726   0.00742   1.33551
   D76       -0.71088   0.00537   0.00000   0.01439   0.01433  -0.69655
   D77       -0.70847   0.00179   0.00000   0.01148   0.01164  -0.69683
   D78       -2.85735  -0.00010   0.00000   0.00300   0.00306  -2.85429
   D79        1.38686   0.00266   0.00000   0.01013   0.00997   1.39683
   D80       -1.30644  -0.00020   0.00000  -0.00416  -0.00427  -1.31071
   D81        0.83873  -0.00090   0.00000  -0.00650  -0.00662   0.83211
   D82        2.86714  -0.00012   0.00000  -0.00263  -0.00280   2.86434
   D83        2.81686  -0.00204   0.00000  -0.00600  -0.00591   2.81095
   D84       -1.32115  -0.00274   0.00000  -0.00834  -0.00826  -1.32942
   D85        0.70725  -0.00196   0.00000  -0.00447  -0.00444   0.70281
   D86        0.72109   0.00300   0.00000   0.01195   0.01204   0.73313
   D87        2.86626   0.00231   0.00000   0.00961   0.00969   2.87595
   D88       -1.38852   0.00309   0.00000   0.01348   0.01352  -1.37500
   D89        1.04721   0.00341   0.00000   0.01988   0.01987   1.06708
   D90       -3.05041  -0.00063   0.00000  -0.00051  -0.00050  -3.05091
   D91       -1.01062   0.00024   0.00000   0.00487   0.00488  -1.00574
   D92       -1.06332   0.00416   0.00000   0.02348   0.02346  -1.03985
   D93        1.12224   0.00011   0.00000   0.00309   0.00310   1.12535
   D94       -3.12115   0.00098   0.00000   0.00847   0.00848  -3.11267
   D95       -3.10565   0.00440   0.00000   0.02287   0.02285  -3.08280
   D96       -0.92009   0.00036   0.00000   0.00248   0.00249  -0.91760
   D97        1.11970   0.00123   0.00000   0.00786   0.00786   1.12756
   D98       -1.57030   0.00082   0.00000   0.00284   0.00286  -1.56744
   D99        1.57089   0.00130   0.00000   0.00563   0.00565   1.57654
   D100       2.54151   0.00212   0.00000   0.00749   0.00753   2.54904
   D101      -0.60049   0.00261   0.00000   0.01028   0.01033  -0.59017
   D102       0.55393  -0.00273   0.00000  -0.00865  -0.00871   0.54522
   D103      -2.58808  -0.00224   0.00000  -0.00586  -0.00592  -2.59400
   D104      -0.95778  -0.00295   0.00000  -0.01160  -0.01162  -0.96941
   D105      -3.05719  -0.00288   0.00000  -0.01132  -0.01135  -3.06853
   D106       1.13975  -0.00310   0.00000  -0.01223  -0.01225   1.12750
   D107       3.12617   0.00373   0.00000   0.01527   0.01529   3.14146
   D108       1.02676   0.00381   0.00000   0.01556   0.01556   1.04233
   D109      -1.05948   0.00358   0.00000   0.01465   0.01466  -1.04482
   D110       1.12787  -0.00032   0.00000  -0.00085  -0.00083   1.12704
   D111      -0.97154  -0.00025   0.00000  -0.00056  -0.00055  -0.97209
   D112      -3.05778  -0.00047   0.00000  -0.00147  -0.00146  -3.05924
   D113       1.00835   0.00081   0.00000   0.00657   0.00650   1.01485
   D114       3.09761   0.00086   0.00000   0.00674   0.00668   3.10429
   D115      -1.08701   0.00035   0.00000   0.00464   0.00459  -1.08242
   D116      -3.07293  -0.00166   0.00000  -0.01021  -0.01017  -3.08310
   D117      -0.98367  -0.00162   0.00000  -0.01003  -0.00999  -0.99366
   D118       1.11490  -0.00213   0.00000  -0.01213  -0.01208   1.10282
   D119      -1.06693   0.00125   0.00000   0.00527   0.00528  -1.06164
   D120       1.02233   0.00130   0.00000   0.00544   0.00546   1.02780
   D121       3.12090   0.00079   0.00000   0.00335   0.00337   3.12427
   D122       3.14142   0.00044   0.00000   0.00246   0.00246  -3.13931
   D123       0.00275   0.00049   0.00000   0.00273   0.00273   0.00548
   D124       0.00024  -0.00005   0.00000  -0.00033  -0.00033  -0.00009
   D125      -3.13843   0.00000   0.00000  -0.00006  -0.00006  -3.13849
   D126      -3.14137  -0.00045   0.00000  -0.00250  -0.00251   3.13931
   D127       0.00135  -0.00052   0.00000  -0.00287  -0.00287  -0.00151
   D128      -0.00019   0.00004   0.00000   0.00029   0.00029   0.00009
   D129      -3.14065  -0.00003   0.00000  -0.00008  -0.00008  -3.14073
   D130       1.39509   0.00508   0.00000   0.01795   0.01799   1.41308
   D131      -0.71571   0.00186   0.00000   0.00766   0.00772  -0.70799
   D132      -2.86074   0.00356   0.00000   0.01517   0.01522  -2.84553
   D133      -0.62461   0.00392   0.00000   0.01635   0.01630  -0.60831
   D134      -2.73541   0.00069   0.00000   0.00607   0.00603  -2.72938
   D135       1.40274   0.00240   0.00000   0.01357   0.01352   1.41627
   D136      -2.73117   0.00220   0.00000   0.00772   0.00768  -2.72349
   D137       1.44121  -0.00103   0.00000  -0.00256  -0.00259   1.43862
   D138      -0.70382   0.00068   0.00000   0.00494   0.00491  -0.69891
   D139      -1.50945   0.00323   0.00000   0.00560   0.00562  -1.50383
   D140       2.74276   0.00221   0.00000   0.00356   0.00359   2.74635
   D141       0.58422   0.00088   0.00000  -0.00101  -0.00098   0.58323
   D142       0.52288  -0.00285   0.00000  -0.01373  -0.01372   0.50916
   D143      -1.50810  -0.00387   0.00000  -0.01576  -0.01575  -1.52385
   D144       2.61655  -0.00520   0.00000  -0.02034  -0.02033   2.59622
   D145       2.60730   0.00174   0.00000   0.00334   0.00332   2.61062
   D146       0.57632   0.00072   0.00000   0.00131   0.00129   0.57761
   D147      -1.58222  -0.00061   0.00000  -0.00327  -0.00328  -1.58550
   D148       3.14035  -0.00070   0.00000  -0.00389  -0.00388   3.13646
   D149      -0.00301  -0.00011   0.00000  -0.00078  -0.00079  -0.00380
   D150      -0.00019   0.00018   0.00000   0.00110   0.00110   0.00091
   D151       3.13963   0.00076   0.00000   0.00421   0.00420  -3.13935
   D152      -3.14038   0.00069   0.00000   0.00386   0.00385  -3.13652
   D153       0.00065   0.00009   0.00000   0.00062   0.00062   0.00127
   D154       0.00016  -0.00019   0.00000  -0.00113  -0.00113  -0.00097
   D155       3.14119  -0.00079   0.00000  -0.00438  -0.00437   3.13682
   D156       0.52907  -0.00113   0.00000  -0.00890  -0.00896   0.52011
   D157       2.63195  -0.00393   0.00000  -0.01772  -0.01776   2.61418
   D158      -1.52049  -0.00064   0.00000  -0.00519  -0.00521  -1.52570
   D159       2.66875  -0.00036   0.00000  -0.00502  -0.00505   2.66370
   D160      -1.51156  -0.00316   0.00000  -0.01384  -0.01385  -1.52542
   D161       0.61919   0.00013   0.00000  -0.00131  -0.00130   0.61789
   D162      -1.50396   0.00142   0.00000   0.00080   0.00077  -1.50319
   D163       0.59891  -0.00138   0.00000  -0.00802  -0.00803   0.59088
   D164       2.72967   0.00190   0.00000   0.00451   0.00452   2.73419
   D165      -0.00026   0.00001   0.00000   0.00010   0.00010  -0.00016
   D166      -3.14059   0.00014   0.00000   0.00076   0.00076  -3.13984
   D167       3.13845  -0.00004   0.00000  -0.00018  -0.00018   3.13827
   D168      -0.00188   0.00009   0.00000   0.00048   0.00048  -0.00141
   D169       0.00016   0.00000   0.00000  -0.00001  -0.00001   0.00015
   D170       3.14112  -0.00012   0.00000  -0.00064  -0.00064   3.14048
   D171       3.14064   0.00007   0.00000   0.00034   0.00034   3.14098
   D172      -0.00160  -0.00005   0.00000  -0.00029  -0.00029  -0.00188
   D173       0.00001  -0.00010   0.00000  -0.00057  -0.00057  -0.00055
   D174       3.14119   0.00022   0.00000   0.00116   0.00116  -3.14084
   D175      -3.13986  -0.00066   0.00000  -0.00358  -0.00360   3.13973
   D176       0.00132  -0.00034   0.00000  -0.00186  -0.00187  -0.00055
   D177       0.00005   0.00011   0.00000   0.00063   0.00063   0.00068
   D178       3.14151  -0.00023   0.00000  -0.00121  -0.00121   3.14030
   D179      -3.14099   0.00070   0.00000   0.00380   0.00381  -3.13718
   D180       0.00047   0.00036   0.00000   0.00196   0.00197   0.00244
   D181       0.00023   0.00003   0.00000   0.00018   0.00018   0.00041
   D182      -3.14100   0.00013   0.00000   0.00067   0.00067  -3.14033
   D183       3.14057  -0.00009   0.00000  -0.00048  -0.00048   3.14008
   D184      -0.00067   0.00000   0.00000   0.00001   0.00001  -0.00066
   D185      -0.00018  -0.00004   0.00000  -0.00022  -0.00022  -0.00040
   D186       3.14105  -0.00013   0.00000  -0.00072  -0.00072   3.14033
   D187      -3.14114   0.00008   0.00000   0.00041   0.00041  -3.14073
   D188       0.00010  -0.00002   0.00000  -0.00008  -0.00008   0.00001
   D189      -3.14134   0.00011   0.00000   0.00059   0.00059  -3.14076
   D190       0.00020   0.00002   0.00000   0.00006   0.00006   0.00026
   D191       0.00067  -0.00021   0.00000  -0.00116  -0.00116  -0.00049
   D192      -3.14097  -0.00030   0.00000  -0.00168  -0.00169   3.14053
   D193       3.14131  -0.00011   0.00000  -0.00062  -0.00062   3.14070
   D194      -0.00023  -0.00002   0.00000  -0.00009  -0.00009  -0.00032
   D195      -0.00015   0.00023   0.00000   0.00125   0.00125   0.00110
   D196       3.14150   0.00032   0.00000   0.00177   0.00177  -3.13991
         Item               Value     Threshold  Converged?
 Maximum Force            0.063496     0.000450     NO 
 RMS     Force            0.009419     0.000300     NO 
 Maximum Displacement     0.680508     0.001800     NO 
 RMS     Displacement     0.142157     0.001200     NO 
 Predicted change in Energy=-3.954496D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.522017    0.066666   -0.980747
      2         15           0        0.743696    3.238276   -1.569493
      3          8           0        0.211075    2.238011   -0.427822
      4          8           0        3.502525    0.058017    1.788605
      5          8           0        5.736989   -1.516755    3.179833
      6          8           0       -4.678309    0.882715   -1.260899
      7          8           0       -2.739304   -0.452848   -2.077036
      8          8           0       -0.565169    3.452811   -2.474134
      9          8           0        0.886863    4.642279   -0.807348
     10          8           0        3.858388    0.802520   -0.349057
     11          8           0        1.936876    2.807071   -2.327185
     12          7           0       -2.492496    0.890345    0.077465
     13          7           0        1.803807   -0.113546    0.307831
     14          7           0       -5.330683   -4.548263    2.273198
     15          6           0       -0.163235    0.919211   -0.813171
     16          6           0        1.085770   -0.003671   -0.949017
     17          6           0       -1.137594    0.360071    0.236979
     18          6           0       -3.072238    1.390024    1.325803
     19          6           0        0.685617   -1.405136   -1.452986
     20          6           0       -2.442876    2.698545    1.814653
     21          6           0        1.835595   -2.174664   -2.025555
     22          6           0        4.845908    0.432712    2.116417
     23          6           0       -4.049439   -1.285699   -0.021315
     24          6           0       -2.622598    3.833128    0.819379
     25          6           0       -2.996286    3.096108    3.173224
     26          6           0        4.936754    0.688301    3.619184
     27          6           0        3.109488    0.296017    0.490008
     28          6           0        5.775187   -0.776855    1.942394
     29          6           0        5.070084   -0.728837    4.181379
     30          6           0        2.138046   -2.069559   -3.385604
     31          6           0        2.605906   -3.000596   -1.202704
     32          6           0       -5.201453   -1.181207    0.761273
     33          6           0       -3.325761   -2.479981   -0.037909
     34          6           0        3.208097   -2.788672   -3.920473
     35          6           0        3.675642   -3.719037   -1.739193
     36          6           0       -5.634422   -2.260217    1.527473
     37          6           0       -3.743700   -3.569394    0.721984
     38          6           0        3.977085   -3.613114   -3.097761
     39          6           0       -4.906038   -3.467455    1.513521
     40          1           0       -0.660848    0.985305   -1.806305
     41          1           0        1.780416    0.437206   -1.699513
     42          1           0       -0.752177    0.569973    1.256362
     43          1           0       -1.193785   -0.744768    0.148703
     44          1           0       -4.156915    1.573629    1.170425
     45          1           0       -2.971278    0.606254    2.107278
     46          1           0        0.221015   -2.006755   -0.642969
     47          1           0       -0.093491   -1.297779   -2.238819
     48          1           0       -1.348753    2.553820    1.950750
     49          1           0        1.326704   -0.524071    1.090894
     50          1           0        5.165294    1.315442    1.525311
     51          1           0       -2.227572    3.567968   -0.176429
     52          1           0       -2.092227    4.738315    1.171405
     53          1           0       -3.695007    4.082992    0.704753
     54          1           0       -2.813505    2.296267    3.915502
     55          1           0       -2.506812    4.020658    3.532110
     56          1           0       -4.086408    3.277073    3.117657
     57          1           0        4.068811    1.226152    4.040017
     58          1           0        5.858733    1.262029    3.839858
     59          1           0        6.824115   -0.452158    1.788487
     60          1           0        5.476283   -1.455334    1.122141
     61          1           0        5.654628   -0.767376    5.119095
     62          1           0        4.076307   -1.187103    4.359926
     63          1           0        1.543534   -1.423898   -4.037929
     64          1           0        2.378510   -3.091649   -0.137180
     65          1           0       -5.779699   -0.252057    0.782366
     66          1           0       -2.423488   -2.578271   -0.649763
     67          1           0        3.444686   -2.704376   -4.983996
     68          1           0        4.277948   -4.363813   -1.094390
     69          1           0       -6.539638   -2.158386    2.133147
     70          1           0       -3.163431   -4.496301    0.694128
     71          1           0        4.815429   -4.174907   -3.516982
     72          1           0       -0.477511    3.958667   -3.295201
     73          1           0        1.248800    5.389840   -1.305630
     74          1           0       -4.812410   -5.401548    2.260158
     75          1           0       -6.154519   -4.472307    2.831980
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0915921      0.0552211      0.0495143
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2675.4841704021 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.638959460230     A.U. after   15 cycles
             Convg  =    0.4473D-08             -V/T =  0.9987
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.003543712    0.001878301   -0.012281650
      2       15          -0.019673563   -0.010865762    0.006364268
      3        8          -0.001879744   -0.002467571    0.001756766
      4        8          -0.004269542    0.005223780   -0.008096697
      5        8          -0.000268650    0.001967215    0.001563297
      6        8          -0.018094681   -0.011957845   -0.006058955
      7        8           0.009877197    0.012570214   -0.010334111
      8        8          -0.009303178    0.006592481    0.007239202
      9        8          -0.000694450   -0.001103497    0.011107728
     10        8          -0.011792499    0.003997877    0.000577157
     11        8           0.031380840    0.018197840   -0.007095908
     12        7           0.009952376   -0.022666456   -0.017367268
     13        7           0.005158407    0.000486959   -0.007640134
     14        7          -0.002741950    0.004361840    0.004310679
     15        6          -0.009019735    0.003124176    0.001133467
     16        6          -0.007480455   -0.011864906   -0.028005357
     17        6           0.020893710    0.018203714    0.016083788
     18        6          -0.014337184    0.003138607    0.021894023
     19        6          -0.003561224   -0.004929717    0.007543292
     20        6           0.001461219    0.010821372    0.001110993
     21        6           0.005213757    0.010286035   -0.003500959
     22        6          -0.007146881    0.000775409    0.003949398
     23        6          -0.014793135    0.023635975    0.025115160
     24        6           0.005541358   -0.004209285   -0.008393398
     25        6           0.001466746   -0.008373631    0.006986482
     26        6           0.008521773   -0.008038221   -0.007232950
     27        6           0.022559899   -0.007217600    0.008549183
     28        6           0.001795814   -0.002402222   -0.009004079
     29        6          -0.002218556    0.001581299    0.005296525
     30        6          -0.004775354   -0.004031113   -0.000792671
     31        6          -0.003783098   -0.004248409    0.003689764
     32        6           0.000348928   -0.013688837   -0.010175319
     33        6           0.010655675   -0.005318805   -0.012379666
     34        6           0.001588412    0.000765300   -0.005805761
     35        6           0.003150478    0.002269396    0.004399422
     36        6          -0.000904059    0.013353120    0.010190752
     37        6          -0.010473048    0.005899034    0.012169243
     38        6           0.003853935    0.002940350   -0.001077432
     39        6           0.011869335   -0.020138005   -0.023019136
     40        1           0.003508238   -0.003234074    0.010524607
     41        1          -0.008673397    0.006131426    0.010656859
     42        1          -0.004152259    0.008526355   -0.006951938
     43        1          -0.001487569   -0.014127848    0.001124543
     44        1           0.011022702    0.000466946    0.005433896
     45        1          -0.001572482   -0.003266197   -0.011172893
     46        1           0.002557515   -0.001742934   -0.008347470
     47        1           0.006489153    0.002515484    0.007487710
     48        1          -0.011005387   -0.004147115   -0.000512831
     49        1          -0.004737830    0.001934104    0.009476122
     50        1          -0.001945794    0.002740454    0.007175141
     51        1          -0.002756501   -0.005056440    0.005192093
     52        1          -0.004001363    0.005922084   -0.002226674
     53        1           0.007368723    0.001107831    0.000713908
     54        1          -0.001029169   -0.004409799   -0.005946692
     55        1          -0.003917064    0.006255352    0.000503077
     56        1           0.007051377    0.001110720    0.001544404
     57        1           0.006125045    0.001907088    0.000536359
     58        1          -0.005231069    0.005239658    0.001367443
     59        1          -0.007338033    0.002931508    0.001861418
     60        1           0.005026835   -0.005965371    0.001544291
     61        1          -0.007871766   -0.001015083   -0.004059744
     62        1           0.007697413   -0.003037607   -0.000730228
     63        1           0.002866601    0.002625366    0.002826735
     64        1           0.001704383    0.001630386   -0.003948723
     65        1           0.002283136    0.005447170    0.003431055
     66        1          -0.004902987   -0.000497998    0.004875912
     67        1          -0.001146277   -0.000649366    0.004587449
     68        1          -0.002405313   -0.001883201   -0.003565704
     69        1           0.003519930    0.000539461   -0.002109520
     70        1          -0.001639707   -0.003665389   -0.001091810
     71        1          -0.003680412   -0.002808364    0.000984613
     72        1           0.000668463   -0.005639007   -0.013143005
     73        1           0.003339674   -0.010586509   -0.008663647
     74        1           0.005833598    0.009131901    0.002442335
     75        1          -0.009190990   -0.002979408    0.005411771
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.031380840 RMS     0.008411163

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.036144580 RMS     0.004952694
 Search for a local minimum.
 Step number   2 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -3.79D-02 DEPred=-3.95D-02 R= 9.59D-01
 SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 8.9997D-01
 Trust test= 9.59D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00231   0.00322   0.00357   0.00378
     Eigenvalues ---    0.00378   0.00553   0.00611   0.00655   0.00754
     Eigenvalues ---    0.00762   0.00897   0.00950   0.01040   0.01364
     Eigenvalues ---    0.01382   0.01424   0.01474   0.01554   0.01554
     Eigenvalues ---    0.01555   0.01594   0.01973   0.02002   0.02043
     Eigenvalues ---    0.02135   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02965   0.03184   0.03187   0.03226
     Eigenvalues ---    0.03474   0.03646   0.03938   0.03949   0.03988
     Eigenvalues ---    0.04080   0.04390   0.04617   0.04704   0.04802
     Eigenvalues ---    0.04988   0.05051   0.05254   0.05281   0.05387
     Eigenvalues ---    0.05406   0.05497   0.05578   0.05635   0.05638
     Eigenvalues ---    0.05641   0.05786   0.05914   0.06050   0.06162
     Eigenvalues ---    0.06774   0.07165   0.07190   0.08036   0.09346
     Eigenvalues ---    0.09459   0.09521   0.10289   0.10477   0.10714
     Eigenvalues ---    0.11339   0.11360   0.11519   0.12607   0.12769
     Eigenvalues ---    0.12852   0.12904   0.12916   0.13324   0.13406
     Eigenvalues ---    0.15061   0.15944   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16067   0.16552   0.16687   0.16758   0.17076
     Eigenvalues ---    0.18033   0.18677   0.19873   0.20033   0.20099
     Eigenvalues ---    0.20689   0.21240   0.21462   0.21581   0.21656
     Eigenvalues ---    0.21920   0.21975   0.22000   0.22000   0.22000
     Eigenvalues ---    0.22320   0.22955   0.23469   0.23747   0.24690
     Eigenvalues ---    0.25000   0.25000   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25000   0.25075   0.27232   0.28187   0.28435
     Eigenvalues ---    0.28856   0.29094   0.29346   0.29486   0.29524
     Eigenvalues ---    0.30255   0.30636   0.31567   0.32912   0.33779
     Eigenvalues ---    0.33913   0.33927   0.33958   0.34082   0.34120
     Eigenvalues ---    0.34138   0.34177   0.34186   0.34203   0.34210
     Eigenvalues ---    0.34212   0.34223   0.34236   0.34241   0.34250
     Eigenvalues ---    0.34331   0.34345   0.34379   0.34400   0.34533
     Eigenvalues ---    0.34560   0.34659   0.35085   0.35160   0.35169
     Eigenvalues ---    0.35183   0.35208   0.35249   0.35258   0.35271
     Eigenvalues ---    0.35278   0.35540   0.38250   0.39103   0.40193
     Eigenvalues ---    0.41291   0.42133   0.42155   0.42176   0.42322
     Eigenvalues ---    0.43102   0.44794   0.44973   0.45702   0.45753
     Eigenvalues ---    0.46299   0.46468   0.46470   0.46474   0.46481
     Eigenvalues ---    0.46485   0.46488   0.47489   0.48041   0.48088
     Eigenvalues ---    0.48589   0.50673   0.51142   0.51212   0.53884
     Eigenvalues ---    0.74493   0.92429   0.94479   0.953671000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.88511413D-02 EMin= 2.29974282D-03
 Quartic linear search produced a step of  1.04126.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.917
 Iteration  1 RMS(Cart)=  0.16991710 RMS(Int)=  0.00625235
 Iteration  2 RMS(Cart)=  0.01311654 RMS(Int)=  0.00036749
 Iteration  3 RMS(Cart)=  0.00006298 RMS(Int)=  0.00036632
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00036632
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.72634  -0.02241  -0.01678  -0.01739  -0.03418   2.69216
    R2        2.72827  -0.01886  -0.01498  -0.01340  -0.02838   2.69990
    R3        3.19480  -0.02521  -0.06994  -0.01628  -0.08622   3.10858
    R4        3.28811  -0.02698  -0.06096  -0.05818  -0.11914   3.16897
    R5        3.03983  -0.00701  -0.01091  -0.00828  -0.01919   3.02064
    R6        3.03389  -0.01044  -0.02269  -0.00257  -0.02527   3.00863
    R7        3.03099  -0.01214  -0.02607  -0.00350  -0.02958   3.00141
    R8        2.79252  -0.03614  -0.04518  -0.01672  -0.06191   2.73062
    R9        2.69101  -0.00663  -0.00697  -0.01682  -0.02379   2.66722
   R10        2.70735   0.00128   0.01813  -0.02361  -0.00548   2.70187
   R11        2.60308   0.00755   0.02164  -0.00790   0.01374   2.61682
   R12        2.72551  -0.00271   0.00812  -0.02781  -0.01964   2.70587
   R13        2.71797  -0.00129   0.00842  -0.02159  -0.01313   2.70484
   R14        1.82994  -0.01417  -0.02456  -0.01050  -0.03505   1.79488
   R15        1.83033  -0.01369  -0.02439  -0.00910  -0.03349   1.79684
   R16        2.33090   0.00881   0.01341  -0.00268   0.01072   2.34163
   R17        2.76598  -0.01306  -0.03549  -0.00735  -0.04284   2.72314
   R18        2.76710  -0.01320  -0.04322   0.00387  -0.03935   2.72774
   R19        2.74324  -0.00622   0.00464  -0.03571  -0.03107   2.71217
   R20        2.60874  -0.00414   0.00773  -0.02669  -0.01896   2.58977
   R21        1.89854  -0.01073  -0.02148  -0.00777  -0.02925   1.86928
   R22        2.62228  -0.01720  -0.04481   0.00259  -0.04222   2.58006
   R23        1.88677  -0.01110  -0.02547  -0.00234  -0.02782   1.85895
   R24        1.88662  -0.01107  -0.02539  -0.00232  -0.02772   1.85890
   R25        2.94590   0.00506   0.02769  -0.01636   0.01133   2.95723
   R26        2.90602   0.00359   0.01361  -0.00204   0.01157   2.91759
   R27        2.10287   0.01140   0.03410   0.00152   0.03562   2.13849
   R28        2.91423   0.00003   0.00229  -0.00375  -0.00145   2.91278
   R29        2.10444   0.01466   0.04501  -0.00085   0.04416   2.14860
   R30        2.09730   0.01078   0.02954   0.00578   0.03532   2.13261
   R31        2.09719   0.01355   0.03509   0.01012   0.04521   2.14240
   R32        2.89523  -0.00085  -0.00296   0.00001  -0.00295   2.89228
   R33        2.09953   0.01188   0.02979   0.01112   0.04090   2.14044
   R34        2.10023   0.01136   0.02873   0.01036   0.03909   2.13932
   R35        2.82983  -0.00665  -0.02147  -0.00049  -0.02195   2.80788
   R36        2.09915   0.00864   0.02571   0.00166   0.02736   2.12652
   R37        2.10097   0.00969   0.02710   0.00474   0.03184   2.13281
   R38        2.87223  -0.00468  -0.01846   0.00395  -0.01451   2.85771
   R39        2.87216  -0.00370  -0.01853   0.00977  -0.00876   2.86340
   R40        2.10140   0.01131   0.03161   0.00521   0.03683   2.13823
   R41        2.64039   0.00182   0.00458  -0.00002   0.00456   2.64494
   R42        2.64064   0.00166   0.00473  -0.00086   0.00387   2.64450
   R43        2.88571   0.00429   0.03530  -0.03241   0.00280   2.88851
   R44        2.90114   0.00438   0.04041  -0.04186  -0.00145   2.89969
   R45        2.09634   0.00743   0.02757  -0.00781   0.01976   2.11610
   R46        2.63920   0.00219   0.00326   0.00181   0.00509   2.64429
   R47        2.63906   0.00237   0.00336   0.00233   0.00570   2.64476
   R48        2.08555   0.00756   0.02258   0.00074   0.02333   2.10888
   R49        2.09118   0.00734   0.02232   0.00035   0.02267   2.11385
   R50        2.09208   0.00743   0.02264   0.00032   0.02296   2.11505
   R51        2.09080   0.00745   0.02245   0.00069   0.02314   2.11394
   R52        2.08999   0.00725   0.02134   0.00150   0.02284   2.11282
   R53        2.09086   0.00728   0.02194   0.00066   0.02260   2.11347
   R54        2.89203   0.00143   0.02906  -0.03858  -0.00952   2.88251
   R55        2.08702   0.00579   0.02145  -0.00615   0.01530   2.10232
   R56        2.09402   0.00707   0.02352  -0.00290   0.02062   2.11465
   R57        2.09527   0.00802   0.02723  -0.00431   0.02292   2.11819
   R58        2.08940   0.00685   0.02314  -0.00357   0.01957   2.10897
   R59        2.08940   0.00721   0.02360  -0.00255   0.02104   2.11044
   R60        2.09536   0.00822   0.02670  -0.00238   0.02432   2.11968
   R61        2.63765  -0.00074   0.00180  -0.00560  -0.00380   2.63386
   R62        2.06651   0.00469   0.01324   0.00140   0.01464   2.08115
   R63        2.63772  -0.00079   0.00172  -0.00569  -0.00397   2.63374
   R64        2.06607   0.00446   0.01280   0.00099   0.01380   2.07987
   R65        2.63126  -0.00551  -0.00467  -0.01342  -0.01809   2.61317
   R66        2.06848   0.00645   0.01653   0.00462   0.02115   2.08963
   R67        2.63136  -0.00565  -0.00504  -0.01336  -0.01840   2.61295
   R68        2.06847   0.00660   0.01628   0.00577   0.02205   2.09053
   R69        2.63744  -0.00052   0.00173  -0.00497  -0.00324   2.63420
   R70        2.06505   0.00477   0.01328   0.00166   0.01494   2.07999
   R71        2.63737  -0.00060   0.00137  -0.00473  -0.00336   2.63400
   R72        2.06515   0.00469   0.01318   0.00146   0.01464   2.07979
   R73        2.66456   0.01068   0.02971  -0.00516   0.02453   2.68909
   R74        2.06718   0.00411   0.01356  -0.00198   0.01157   2.07875
   R75        2.66442   0.01081   0.02985  -0.00490   0.02494   2.68935
   R76        2.06719   0.00413   0.01357  -0.00192   0.01165   2.07885
   R77        2.06506   0.00473   0.01336   0.00134   0.01470   2.07977
    A1        2.08357  -0.00146  -0.00139  -0.02150  -0.02302   2.06055
    A2        1.91137   0.00060  -0.00077   0.00995   0.00885   1.92023
    A3        1.87943   0.00093   0.00773   0.00250   0.00998   1.88941
    A4        1.89702  -0.00257  -0.01226  -0.00376  -0.01612   1.88090
    A5        1.87901   0.00114   0.00720  -0.00169   0.00561   1.88462
    A6        1.79068   0.00199   0.00045   0.02089   0.02120   1.81188
    A7        1.78551  -0.00069  -0.00505   0.00375  -0.00124   1.78427
    A8        1.80969  -0.00115  -0.00261   0.00232  -0.00054   1.80914
    A9        2.03734   0.00709   0.02855   0.01817   0.04668   2.08402
   A10        1.79625  -0.00054  -0.00682  -0.00354  -0.01064   1.78561
   A11        1.99144  -0.00467  -0.01607  -0.01692  -0.03321   1.95823
   A12        2.01196  -0.00058  -0.00076  -0.00401  -0.00562   2.00634
   A13        2.06105  -0.00064  -0.00126  -0.00211  -0.00337   2.05768
   A14        2.02424  -0.00229   0.00250  -0.01988  -0.01739   2.00686
   A15        1.90572   0.00157   0.00904  -0.00248   0.00614   1.91186
   A16        2.06437  -0.00160  -0.01199   0.00682  -0.00517   2.05920
   A17        2.05388  -0.00442  -0.02270  -0.00118  -0.02387   2.03001
   A18        2.04363  -0.00460  -0.01465   0.01109  -0.00679   2.03684
   A19        2.04742  -0.00067  -0.00643   0.02859   0.01980   2.06722
   A20        1.97927   0.00678   0.02392   0.03247   0.05477   2.03405
   A21        2.16474  -0.00213   0.00856  -0.03156  -0.02300   2.14173
   A22        2.06107   0.00025  -0.00914   0.01685   0.00771   2.06878
   A23        2.05729   0.00188   0.00055   0.01480   0.01534   2.07263
   A24        2.09399   0.00021  -0.00102   0.00413   0.00309   2.09708
   A25        2.09402   0.00019  -0.00108   0.00406   0.00296   2.09698
   A26        2.09518  -0.00041   0.00210  -0.00820  -0.00613   2.08904
   A27        1.94040   0.00543   0.03677  -0.02245   0.01368   1.95408
   A28        1.89492  -0.00356  -0.01459  -0.01454  -0.02869   1.86623
   A29        1.87973  -0.00016  -0.00643   0.02393   0.01723   1.89696
   A30        1.93040  -0.00370  -0.03265   0.02233  -0.01015   1.92025
   A31        1.89196  -0.00001   0.00787  -0.00953  -0.00187   1.89009
   A32        1.92594   0.00218   0.01021   0.00036   0.01069   1.93663
   A33        1.94514   0.00253   0.01385   0.00091   0.01602   1.96116
   A34        1.92038   0.00721   0.02274   0.03562   0.05858   1.97896
   A35        1.88064  -0.00220  -0.00057  -0.00334  -0.00452   1.87612
   A36        1.93755  -0.01047  -0.04683  -0.00949  -0.05692   1.88063
   A37        1.90088   0.00114   0.00176  -0.02013  -0.01895   1.88194
   A38        1.87696   0.00195   0.01044  -0.00431   0.00434   1.88130
   A39        1.96099   0.01206   0.04686   0.00626   0.05360   2.01459
   A40        1.93162  -0.00334  -0.01346   0.01112  -0.00224   1.92938
   A41        1.88088  -0.00216  -0.00818   0.00275  -0.00416   1.87672
   A42        1.91605  -0.00387  -0.00891  -0.01502  -0.02458   1.89147
   A43        1.91744  -0.00729  -0.03375  -0.01889  -0.05265   1.86478
   A44        1.85347   0.00408   0.01501   0.01426   0.02826   1.88173
   A45        1.98322   0.00961   0.03354   0.01428   0.04799   2.03121
   A46        1.90043  -0.00374  -0.01598  -0.00193  -0.01782   1.88261
   A47        1.89952  -0.00217  -0.01089   0.01058  -0.00011   1.89941
   A48        1.88024  -0.00229  -0.00697  -0.00486  -0.01174   1.86849
   A49        1.91839  -0.00385  -0.00858  -0.01831  -0.02707   1.89132
   A50        1.87923   0.00215   0.00783  -0.00050   0.00694   1.88617
   A51        1.97435  -0.00405  -0.01472  -0.00832  -0.02309   1.95126
   A52        1.94165   0.00069   0.00074  -0.00136  -0.00056   1.94110
   A53        1.90188  -0.00171  -0.00810  -0.01324  -0.02117   1.88071
   A54        1.89831   0.00147   0.00601   0.00253   0.00830   1.90661
   A55        1.89391   0.00322   0.01100   0.01381   0.02434   1.91825
   A56        1.84899   0.00077   0.00693   0.00809   0.01473   1.86372
   A57        1.96063   0.00054   0.00029  -0.01134  -0.01192   1.94872
   A58        1.93804  -0.00396  -0.01826  -0.02231  -0.04090   1.89713
   A59        1.90930   0.00016   0.00345  -0.00587  -0.00188   1.90741
   A60        1.92518   0.00021  -0.00553   0.00152  -0.00520   1.91998
   A61        1.86883   0.00112   0.01056   0.02069   0.03110   1.89992
   A62        1.85761   0.00224   0.01164   0.02063   0.03213   1.88975
   A63        2.09411   0.00030  -0.00041   0.00223   0.00180   2.09591
   A64        2.09661   0.00124   0.00218   0.00411   0.00627   2.10288
   A65        2.09246  -0.00154  -0.00177  -0.00636  -0.00813   2.08433
   A66        1.90152  -0.00403  -0.01922  -0.02507  -0.04399   1.85754
   A67        1.91303   0.00217   0.01093  -0.00625   0.00474   1.91776
   A68        1.93495  -0.00095  -0.00651  -0.00429  -0.01048   1.92447
   A69        1.77972  -0.00132  -0.00564   0.01285   0.00640   1.78612
   A70        1.95418   0.00355   0.01625   0.02124   0.03742   1.99160
   A71        1.97389   0.00042   0.00371   0.00134   0.00459   1.97848
   A72        2.09539   0.00155   0.00127   0.01111   0.01223   2.10762
   A73        2.09560   0.00147   0.00109   0.01090   0.01185   2.10744
   A74        2.09219  -0.00303  -0.00237  -0.02213  -0.02455   2.06763
   A75        1.94892  -0.00183  -0.00940  -0.00084  -0.01030   1.93862
   A76        1.92370  -0.00151  -0.00849   0.00165  -0.00689   1.91682
   A77        1.92924  -0.00064  -0.00463   0.00223  -0.00244   1.92680
   A78        1.88811   0.00180   0.00930   0.00088   0.01011   1.89822
   A79        1.88339   0.00117   0.00694  -0.00259   0.00431   1.88770
   A80        1.88871   0.00121   0.00753  -0.00147   0.00605   1.89476
   A81        1.92884  -0.00023  -0.00374   0.00614   0.00239   1.93123
   A82        1.92578  -0.00192  -0.01086   0.00065  -0.01025   1.91554
   A83        1.93546  -0.00045  -0.00353   0.00192  -0.00164   1.93382
   A84        1.88969   0.00118   0.00772  -0.00212   0.00558   1.89527
   A85        1.89093   0.00058   0.00540  -0.00287   0.00253   1.89347
   A86        1.89190   0.00093   0.00584  -0.00406   0.00172   1.89362
   A87        1.78412  -0.00010   0.00221   0.00723   0.00897   1.79308
   A88        1.99297  -0.00037  -0.00126  -0.00849  -0.00964   1.98333
   A89        1.90936  -0.00172  -0.00990  -0.01380  -0.02374   1.88563
   A90        1.96000   0.00168   0.00815   0.00213   0.01038   1.97038
   A91        1.91112   0.00002   0.00009   0.00595   0.00629   1.91741
   A92        1.90271   0.00038   0.00051   0.00681   0.00691   1.90962
   A93        2.14005  -0.01247  -0.03592  -0.02199  -0.05793   2.08212
   A94        1.92092   0.00440   0.00977   0.01284   0.02258   1.94351
   A95        2.22221   0.00807   0.02615   0.00918   0.03531   2.25752
   A96        1.86597   0.00078   0.00315   0.00732   0.01015   1.87612
   A97        1.86961   0.00081   0.00142   0.00224   0.00378   1.87339
   A98        1.89077  -0.00153  -0.00707  -0.00779  -0.01470   1.87606
   A99        1.93654  -0.00139  -0.00266  -0.00990  -0.01259   1.92395
   A100       1.98660  -0.00041  -0.00033  -0.00803  -0.00819   1.97841
   A101       1.90972   0.00177   0.00535   0.01639   0.02172   1.93144
   A102       1.86697   0.00068   0.00202   0.00582   0.00761   1.87459
   A103       1.90322  -0.00241  -0.01202  -0.01601  -0.02784   1.87538
   A104       1.87684  -0.00070  -0.00446  -0.00501  -0.00948   1.86736
   A105       1.97131   0.00108   0.00733   0.00090   0.00829   1.97959
   A106       1.94311  -0.00026   0.00049  -0.00327  -0.00283   1.94028
   A107       1.89955   0.00141   0.00564   0.01644   0.02185   1.92140
   A108       2.09462   0.00030  -0.00007   0.00292   0.00286   2.09749
   A109       2.10294  -0.00121  -0.00344  -0.00555  -0.00898   2.09395
   A110       2.08562   0.00091   0.00350   0.00262   0.00612   2.09174
   A111       2.09483   0.00048   0.00049   0.00321   0.00371   2.09853
   A112       2.10419  -0.00135  -0.00390  -0.00584  -0.00975   2.09444
   A113       2.08417   0.00087   0.00341   0.00264   0.00604   2.09021
   A114       2.10234   0.00388   0.00834   0.01096   0.01931   2.12165
   A115       2.10606  -0.00409  -0.01120  -0.01380  -0.02504   2.08102
   A116       2.07479   0.00021   0.00286   0.00283   0.00565   2.08044
   A117       2.10255   0.00390   0.00852   0.01082   0.01935   2.12190
   A118       2.10666  -0.00393  -0.01082  -0.01288  -0.02374   2.08292
   A119       2.07397   0.00002   0.00230   0.00202   0.00428   2.07824
   A120       2.09537   0.00045   0.00110   0.00070   0.00180   2.09717
   A121       2.09345  -0.00040  -0.00112  -0.00105  -0.00217   2.09128
   A122       2.09436  -0.00005   0.00002   0.00035   0.00037   2.09473
   A123       2.09510   0.00034   0.00063   0.00058   0.00121   2.09631
   A124       2.09357  -0.00030  -0.00072  -0.00082  -0.00154   2.09204
   A125       2.09451  -0.00004   0.00009   0.00024   0.00033   2.09484
   A126       2.09140  -0.00004  -0.00315   0.00694   0.00379   2.09519
   A127       2.08272   0.00051   0.00040   0.00381   0.00420   2.08691
   A128       2.10907  -0.00047   0.00275  -0.01076  -0.00802   2.10105
   A129       2.09121  -0.00007  -0.00322   0.00688   0.00366   2.09487
   A130       2.08268   0.00055   0.00049   0.00401   0.00448   2.08716
   A131       2.10930  -0.00048   0.00273  -0.01090  -0.00819   2.10111
   A132       2.09398  -0.00004  -0.00039  -0.00105  -0.00144   2.09254
   A133       2.09467   0.00003   0.00026   0.00048   0.00074   2.09541
   A134       2.09453   0.00001   0.00013   0.00056   0.00070   2.09523
   A135       2.09828   0.00235   0.00412   0.00682   0.01095   2.10923
   A136       2.09821   0.00229   0.00400   0.00665   0.01066   2.10887
   A137       2.08669  -0.00464  -0.00812  -0.01348  -0.02161   2.06508
    D1       -2.90546   0.00372   0.01022   0.05031   0.05989  -2.84557
    D2        0.93395  -0.00108  -0.00323  -0.06434  -0.06688   0.86707
    D3       -0.60132   0.00026  -0.00197   0.02684   0.02430  -0.57701
    D4       -3.04509  -0.00454  -0.01542  -0.08782  -0.10247   3.13563
    D5        1.38510   0.00146   0.00153   0.03324   0.03398   1.41909
    D6       -1.05867  -0.00334  -0.01192  -0.08141  -0.09279  -1.15146
    D7       -0.43810  -0.00035   0.00478  -0.00531  -0.00047  -0.43856
    D8        2.69745  -0.00121  -0.00043  -0.02783  -0.02849   2.66895
    D9       -2.70585   0.00007  -0.00350   0.02105   0.01774  -2.68812
   D10        0.42969  -0.00079  -0.00870  -0.00147  -0.01029   0.41939
   D11        1.57775   0.00160   0.00720   0.01647   0.02387   1.60162
   D12       -1.56989   0.00074   0.00199  -0.00605  -0.00415  -1.57405
   D13        1.16110   0.00208   0.01586   0.03354   0.04938   1.21049
   D14        3.02466   0.00092   0.00610   0.03165   0.03743   3.06209
   D15       -1.02570   0.00417   0.02248   0.04101   0.06383  -0.96187
   D16       -3.03591  -0.00140  -0.00500   0.01549   0.01059  -3.02532
   D17        1.37337   0.00021   0.00146   0.01291   0.01470   1.38807
   D18       -0.81924   0.00414   0.01740   0.03066   0.04764  -0.77160
   D19        3.08149   0.00184   0.00798  -0.01634  -0.00843   3.07306
   D20       -1.34623   0.00056  -0.00050  -0.01273  -0.01330  -1.35953
   D21        0.83303  -0.00609  -0.02648  -0.03913  -0.06546   0.76757
   D22        1.41321   0.00917   0.07847   0.11572   0.19440   1.60761
   D23       -2.74261   0.00564   0.05191   0.11960   0.17139  -2.57121
   D24       -0.65710   0.00617   0.05220   0.12549   0.17760  -0.47950
   D25        2.71360   0.00074   0.00082  -0.00631  -0.00494   2.70867
   D26       -1.63575  -0.00178  -0.01004  -0.00719  -0.01732  -1.65308
   D27        0.55551  -0.00034  -0.00199  -0.01303  -0.01547   0.54004
   D28       -0.00200  -0.00053  -0.00192  -0.01599  -0.01771  -0.01971
   D29        3.13741  -0.00043  -0.00447  -0.00248  -0.00715   3.13026
   D30       -0.19290   0.00106   0.00615   0.02392   0.03027  -0.16263
   D31        1.88404   0.00025   0.00541   0.01733   0.02282   1.90686
   D32       -2.34069   0.00197   0.00878   0.03374   0.04263  -2.29806
   D33       -0.20798  -0.00007   0.00184   0.00221   0.00419  -0.20380
   D34       -2.34518  -0.00039  -0.00124   0.00693   0.00580  -2.33938
   D35        1.88098  -0.00037   0.00113  -0.00117  -0.00013   1.88085
   D36        1.52502  -0.00339  -0.01815  -0.09308  -0.11132   1.41370
   D37       -2.60941  -0.00220  -0.00601  -0.09988  -0.10583  -2.71524
   D38       -0.58973  -0.00035  -0.00005  -0.07526  -0.07558  -0.66531
   D39       -2.28802  -0.00144  -0.01620   0.01613   0.00004  -2.28798
   D40       -0.13927  -0.00025  -0.00406   0.00932   0.00553  -0.13374
   D41        1.88041   0.00159   0.00190   0.03394   0.03577   1.91618
   D42       -2.56423   0.00172   0.01538   0.09530   0.11188  -2.45235
   D43       -0.46869   0.00242   0.01731   0.09702   0.11520  -0.35349
   D44        1.57525   0.00169   0.01137   0.10126   0.11355   1.68880
   D45        1.25037   0.00137   0.01683  -0.00701   0.00903   1.25939
   D46       -2.93728   0.00207   0.01876  -0.00528   0.01235  -2.92493
   D47       -0.89334   0.00134   0.01282  -0.00105   0.01070  -0.88264
   D48       -2.06521  -0.00289  -0.02006   0.02548   0.00583  -2.05938
   D49        2.06087   0.00361   0.01395   0.01159   0.02508   2.08595
   D50        0.01932  -0.00139  -0.01021  -0.00075  -0.01090   0.00842
   D51        1.09147  -0.00282  -0.01757   0.01836   0.00120   1.09268
   D52       -1.06563   0.00368   0.01645   0.00446   0.02045  -1.04518
   D53       -3.10718  -0.00132  -0.00771  -0.00787  -0.01553  -3.12271
   D54       -3.14093  -0.00004   0.00068  -0.00528  -0.00469   3.13756
   D55       -0.00165   0.00003  -0.00201   0.00898   0.00706   0.00541
   D56       -0.01440  -0.00013  -0.00187   0.00184  -0.00012  -0.01452
   D57        3.12488  -0.00006  -0.00457   0.01611   0.01163   3.13651
   D58        3.14096  -0.00024  -0.00145  -0.00656  -0.00804   3.13292
   D59       -0.00005  -0.00016  -0.00090  -0.00436  -0.00522  -0.00527
   D60        0.00003   0.00015   0.00088   0.00427   0.00512   0.00514
   D61       -3.14099   0.00024   0.00143   0.00647   0.00793  -3.13305
   D62        1.05734  -0.00207   0.00403   0.00480   0.00858   1.06592
   D63       -3.07852   0.00152   0.00994   0.04457   0.05374  -3.02479
   D64       -1.01514  -0.00161  -0.00465   0.02117   0.01669  -0.99845
   D65       -1.04926   0.00130   0.01919   0.02310   0.04251  -1.00675
   D66        1.09806   0.00489   0.02510   0.06287   0.08767   1.18573
   D67       -3.12174   0.00176   0.01051   0.03947   0.05062  -3.07112
   D68        3.12028   0.00090   0.02164   0.01501   0.03678  -3.12613
   D69       -1.01559   0.00449   0.02755   0.05478   0.08193  -0.93365
   D70        1.04780   0.00135   0.01295   0.03138   0.04489   1.09268
   D71        1.35952   0.00031   0.00156   0.05774   0.05934   1.41886
   D72       -0.79795  -0.00106  -0.00738   0.04997   0.04271  -0.75524
   D73       -2.83001   0.00049  -0.00018   0.05241   0.05128  -2.77873
   D74       -2.79021   0.00237   0.01666   0.03446   0.05169  -2.73852
   D75        1.33551   0.00100   0.00772   0.02670   0.03505   1.37057
   D76       -0.69655   0.00255   0.01492   0.02914   0.04362  -0.65292
   D77       -0.69683   0.00137   0.01212   0.03720   0.04965  -0.64717
   D78       -2.85429   0.00001   0.00318   0.02944   0.03302  -2.82127
   D79        1.39683   0.00155   0.01038   0.03188   0.04159   1.43842
   D80       -1.31071  -0.00033  -0.00445  -0.00875  -0.01374  -1.32446
   D81        0.83211  -0.00085  -0.00690  -0.01260  -0.02009   0.81202
   D82        2.86434  -0.00056  -0.00292  -0.01153  -0.01526   2.84908
   D83        2.81095  -0.00137  -0.00616  -0.02848  -0.03410   2.77685
   D84       -1.32942  -0.00189  -0.00860  -0.03233  -0.04045  -1.36986
   D85        0.70281  -0.00160  -0.00462  -0.03127  -0.03561   0.66720
   D86        0.73313   0.00206   0.01254   0.00410   0.01696   0.75010
   D87        2.87595   0.00154   0.01009   0.00025   0.01061   2.88657
   D88       -1.37500   0.00183   0.01407   0.00131   0.01545  -1.35955
   D89        1.06708   0.00232   0.02069   0.05954   0.08007   1.14715
   D90       -3.05091  -0.00001  -0.00052   0.03624   0.03600  -3.01490
   D91       -1.00574   0.00048   0.00508   0.04468   0.04997  -0.95577
   D92       -1.03985   0.00257   0.02443   0.05634   0.08059  -0.95926
   D93        1.12535   0.00024   0.00323   0.03305   0.03653   1.16187
   D94       -3.11267   0.00073   0.00883   0.04149   0.05049  -3.06218
   D95       -3.08280   0.00339   0.02379   0.06968   0.09302  -2.98979
   D96       -0.91760   0.00107   0.00259   0.04639   0.04895  -0.86865
   D97        1.12756   0.00155   0.00819   0.05482   0.06292   1.19048
   D98       -1.56744   0.00068   0.00298   0.00904   0.01211  -1.55532
   D99        1.57654   0.00105   0.00589   0.01598   0.02201   1.59855
   D100       2.54904   0.00152   0.00784   0.01474   0.02276   2.57180
   D101      -0.59017   0.00189   0.01075   0.02168   0.03265  -0.55752
   D102       0.54522  -0.00186  -0.00907  -0.00344  -0.01285   0.53237
   D103      -2.59400  -0.00149  -0.00616   0.00350  -0.00296  -2.59695
   D104      -0.96941  -0.00177  -0.01210  -0.00649  -0.01867  -0.98808
   D105      -3.06853  -0.00181  -0.01181  -0.00816  -0.02007  -3.08861
   D106       1.12750  -0.00194  -0.01276  -0.00881  -0.02164   1.10586
   D107       3.14146   0.00285   0.01592   0.02977   0.04579  -3.09594
   D108       1.04233   0.00281   0.01621   0.02810   0.04439   1.08672
   D109      -1.04482   0.00268   0.01526   0.02745   0.04282  -1.00200
   D110       1.12704  -0.00053  -0.00086  -0.00695  -0.00782   1.11922
   D111      -0.97209  -0.00057  -0.00058  -0.00862  -0.00922  -0.98131
   D112      -3.05924  -0.00070  -0.00152  -0.00927  -0.01080  -3.07004
   D113       1.01485   0.00052   0.00677   0.00760   0.01403   1.02888
   D114       3.10429   0.00062   0.00695   0.00931   0.01591   3.12020
   D115      -1.08242   0.00024   0.00478   0.00589   0.01035  -1.07207
   D116      -3.08310  -0.00150  -0.01059  -0.02211  -0.03260  -3.11569
   D117      -0.99366  -0.00141  -0.01040  -0.02041  -0.03072  -1.02437
   D118       1.10282  -0.00179  -0.01258  -0.02382  -0.03628   1.06654
   D119      -1.06164   0.00116   0.00550   0.01450   0.02023  -1.04141
   D120       1.02780   0.00125   0.00569   0.01621   0.02211   1.04991
   D121       3.12427   0.00087   0.00351   0.01279   0.01655   3.14082
   D122      -3.13931   0.00031   0.00256   0.00506   0.00760  -3.13171
   D123       0.00548   0.00036   0.00284   0.00622   0.00903   0.01451
   D124      -0.00009  -0.00005  -0.00034  -0.00185  -0.00217  -0.00226
   D125      -3.13849  -0.00001  -0.00006  -0.00069  -0.00074  -3.13923
   D126       3.13931  -0.00032  -0.00261  -0.00515  -0.00776   3.13155
   D127      -0.00151  -0.00040  -0.00299  -0.00725  -0.01022  -0.01173
   D128       0.00009   0.00005   0.00030   0.00178   0.00206   0.00215
   D129      -3.14073  -0.00003  -0.00008  -0.00032  -0.00040  -3.14113
   D130       1.41308   0.00301   0.01874   0.02859   0.04747   1.46056
   D131      -0.70799   0.00121   0.00804   0.02572   0.03409  -0.67391
   D132      -2.84553   0.00227   0.01584   0.03326   0.04917  -2.79635
   D133      -0.60831   0.00281   0.01697   0.03951   0.05646  -0.55185
   D134      -2.72938   0.00102   0.00628   0.03664   0.04307  -2.68631
   D135       1.41627   0.00208   0.01408   0.04418   0.05816   1.47442
   D136      -2.72349   0.00135   0.00800   0.01976   0.02739  -2.69610
   D137       1.43862  -0.00044  -0.00269   0.01689   0.01400   1.45262
   D138      -0.69891   0.00062   0.00511   0.02443   0.02909  -0.66983
   D139      -1.50383   0.00202   0.00586  -0.01537  -0.00951  -1.51334
   D140       2.74635   0.00135   0.00374  -0.01703  -0.01314   2.73321
   D141       0.58323   0.00039  -0.00102  -0.02492  -0.02588   0.55736
   D142       0.50916  -0.00233  -0.01429  -0.04000  -0.05438   0.45478
   D143      -1.52385  -0.00301  -0.01640  -0.04166  -0.05801  -1.58185
   D144       2.59622  -0.00396  -0.02117  -0.04956  -0.07074   2.52548
   D145       2.61062   0.00130   0.00346  -0.00600  -0.00275   2.60787
   D146       0.57761   0.00063   0.00135  -0.00766  -0.00637   0.57124
   D147      -1.58550  -0.00032  -0.00342  -0.01555  -0.01911  -1.60461
   D148       3.13646  -0.00061  -0.00405  -0.01423  -0.01809   3.11837
   D149      -0.00380  -0.00013  -0.00082  -0.00522  -0.00600  -0.00980
   D150       0.00091   0.00023   0.00115   0.00813   0.00918   0.01009
   D151      -3.13935   0.00072   0.00437   0.01714   0.02127  -3.11808
   D152      -3.13652   0.00061   0.00401   0.01409   0.01791  -3.11862
   D153       0.00127   0.00010   0.00065   0.00427   0.00487   0.00614
   D154      -0.00097  -0.00024  -0.00118  -0.00828  -0.00936  -0.01034
   D155       3.13682  -0.00075  -0.00455  -0.01809  -0.02240   3.11442
   D156       0.52011  -0.00128  -0.00933  -0.02871  -0.03828   0.48184
   D157       2.61418  -0.00316  -0.01850  -0.04414  -0.06281   2.55137
   D158      -1.52570  -0.00071  -0.00542  -0.02437  -0.02984  -1.55554
   D159       2.66370  -0.00090  -0.00525  -0.03324  -0.03868   2.62502
   D160      -1.52542  -0.00279  -0.01443  -0.04868  -0.06321  -1.58863
   D161       0.61789  -0.00033  -0.00135  -0.02891  -0.03024   0.58765
   D162      -1.50319   0.00072   0.00081  -0.01906  -0.01831  -1.52150
   D163       0.59088  -0.00117  -0.00836  -0.03450  -0.04284   0.54804
   D164       2.73419   0.00129   0.00471  -0.01473  -0.00987   2.72432
   D165      -0.00016   0.00002   0.00010   0.00088   0.00098   0.00081
   D166      -3.13984   0.00011   0.00079   0.00209   0.00288  -3.13696
   D167       3.13827  -0.00003  -0.00019  -0.00028  -0.00048   3.13779
   D168      -0.00141   0.00006   0.00050   0.00093   0.00142   0.00001
   D169       0.00015  -0.00001  -0.00001  -0.00073  -0.00075  -0.00059
   D170       3.14048  -0.00010  -0.00067  -0.00204  -0.00271   3.13777
   D171       3.14098   0.00006   0.00036   0.00134   0.00170  -3.14050
   D172      -0.00188  -0.00002  -0.00030   0.00003  -0.00026  -0.00214
   D173      -0.00055  -0.00012  -0.00059  -0.00378  -0.00440  -0.00496
   D174      -3.14084   0.00016   0.00120   0.00205   0.00327  -3.13757
   D175       3.13973  -0.00059  -0.00374  -0.01264  -0.01651   3.12322
   D176      -0.00055  -0.00031  -0.00195  -0.00681  -0.00884  -0.00939
   D177       0.00068   0.00013   0.00066   0.00407   0.00476   0.00544
   D178       3.14030  -0.00017  -0.00126  -0.00240  -0.00368   3.13662
   D179      -3.13718   0.00064   0.00396   0.01374   0.01782  -3.11936
   D180       0.00244   0.00033   0.00205   0.00726   0.00938   0.01182
   D181       0.00041   0.00002   0.00018   0.00017   0.00035   0.00076
   D182      -3.14033   0.00009   0.00070   0.00129   0.00199  -3.13834
   D183       3.14008  -0.00007  -0.00050  -0.00105  -0.00156   3.13853
   D184      -0.00066   0.00000   0.00001   0.00007   0.00008  -0.00057
   D185      -0.00040  -0.00002  -0.00023  -0.00024  -0.00046  -0.00087
   D186       3.14033  -0.00010  -0.00075  -0.00136  -0.00211   3.13823
   D187      -3.14073   0.00007   0.00043   0.00107   0.00150  -3.13923
   D188       0.00001  -0.00001  -0.00009  -0.00005  -0.00014  -0.00013
   D189      -3.14076   0.00009   0.00061   0.00172   0.00231  -3.13845
   D190       0.00026   0.00000   0.00006  -0.00046  -0.00043  -0.00017
   D191      -0.00049  -0.00019  -0.00121  -0.00419  -0.00542  -0.00591
   D192       3.14053  -0.00028  -0.00176  -0.00637  -0.00816   3.13237
   D193       3.14070  -0.00009  -0.00064  -0.00186  -0.00248   3.13821
   D194      -0.00032  -0.00001  -0.00010   0.00031   0.00025  -0.00007
   D195       0.00110   0.00021   0.00130   0.00470   0.00601   0.00712
   D196      -3.13991   0.00030   0.00185   0.00687   0.00875  -3.13117
         Item               Value     Threshold  Converged?
 Maximum Force            0.036145     0.000450     NO 
 RMS     Force            0.004953     0.000300     NO 
 Maximum Displacement     0.730147     0.001800     NO 
 RMS     Displacement     0.170652     0.001200     NO 
 Predicted change in Energy=-2.494578D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        3.400097    0.051159   -0.821704
      2         15           0       -0.449323   -3.285918   -1.647573
      3          8           0       -0.201394   -2.256719   -0.449932
      4          8           0       -3.596138   -0.161286    1.768138
      5          8           0       -5.955588    1.299630    3.097961
      6          8           0        4.586625   -0.672687   -1.134387
      7          8           0        2.570598    0.481121   -1.902590
      8          8           0        1.016019   -3.471176   -2.241901
      9          8           0       -0.692259   -4.670363   -0.908032
     10          8           0       -3.880768   -0.848591   -0.371704
     11          8           0       -1.416899   -2.963538   -2.671211
     12          7           0        2.464571   -0.820849    0.212890
     13          7           0       -1.834215    0.078786    0.348357
     14          7           0        4.951953    4.820183    2.228641
     15          6           0        0.147047   -0.929669   -0.781098
     16          6           0       -1.110060   -0.003843   -0.888018
     17          6           0        1.085743   -0.419854    0.333640
     18          6           0        3.080354   -1.377100    1.393980
     19          6           0       -0.640992    1.366570   -1.415072
     20          6           0        2.631333   -2.783770    1.796699
     21          6           0       -1.758911    2.138251   -2.017204
     22          6           0       -4.950305   -0.565250    1.985580
     23          6           0        3.830003    1.404189    0.070843
     24          6           0        3.038930   -3.815303    0.768758
     25          6           0        3.242266   -3.122343    3.141355
     26          6           0       -5.072942   -0.882065    3.475882
     27          6           0       -3.131147   -0.345013    0.476787
     28          6           0       -5.886146    0.640615    1.828643
     29          6           0       -5.318275    0.491339    4.092564
     30          6           0       -2.060313    1.992252   -3.376190
     31          6           0       -2.509246    3.026179   -1.238148
     32          6           0        5.010104    1.420254    0.822599
     33          6           0        3.037468    2.557501    0.048605
     34          6           0       -3.100968    2.723995   -3.945577
     35          6           0       -3.549039    3.756300   -1.811038
     36          6           0        5.394328    2.536426    1.542846
     37          6           0        3.389699    3.691816    0.756535
     38          6           0       -3.846276    3.605770   -3.164486
     39          6           0        4.586430    3.707741    1.526547
     40          1           0        0.672664   -0.932121   -1.783260
     41          1           0       -1.808776   -0.453830   -1.663939
     42          1           0        0.664691   -0.744162    1.329190
     43          1           0        1.055055    0.712828    0.296453
     44          1           0        4.197684   -1.423759    1.214145
     45          1           0        2.893883   -0.679812    2.266115
     46          1           0       -0.167286    1.977090   -0.597038
     47          1           0        0.159369    1.182066   -2.189147
     48          1           0        1.505094   -2.800046    1.904480
     49          1           0       -1.379770    0.465814    1.137136
     50          1           0       -5.212464   -1.421215    1.312878
     51          1           0        2.636949   -3.557349   -0.239834
     52          1           0        2.648824   -4.820926    1.065090
     53          1           0        4.154246   -3.873295    0.695323
     54          1           0        2.925714   -2.380539    3.916533
     55          1           0        2.907231   -4.139275    3.463309
     56          1           0        4.359100   -3.118883    3.082331
     57          1           0       -4.179442   -1.392822    3.898309
     58          1           0       -5.974137   -1.529713    3.619442
     59          1           0       -6.922089    0.296773    1.573688
     60          1           0       -5.524218    1.387338    1.082376
     61          1           0       -5.991057    0.464142    4.983554
     62          1           0       -4.351560    0.996067    4.355039
     63          1           0       -1.477122    1.294375   -3.997244
     64          1           0       -2.280169    3.148758   -0.168635
     65          1           0        5.657261    0.523664    0.831053
     66          1           0        2.114884    2.569586   -0.561723
     67          1           0       -3.335771    2.601365   -5.013907
     68          1           0       -4.137527    4.450224   -1.191826
     69          1           0        6.330740    2.514442    2.119656
     70          1           0        2.744834    4.581948    0.711966
     71          1           0       -4.669627    4.180462   -3.615118
     72          1           0        1.112516   -3.976464   -3.040346
     73          1           0       -0.918089   -5.409861   -1.461436
     74          1           0        4.389460    5.626845    2.204278
     75          1           0        5.784961    4.822620    2.751835
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0903148      0.0564852      0.0496807
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2681.0368302791 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 EnCoef did     6 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did     2 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 SCF Done:  E(RAM1) = -0.662634917602     A.U. after   28 cycles
             Convg  =    0.6421D-08             -V/T =  0.9987
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.006784739    0.000495865    0.009603634
      2       15           0.006926881   -0.000907312   -0.007849012
      3        8          -0.006970911    0.002680449   -0.000369723
      4        8           0.003643815    0.000111814    0.001601541
      5        8          -0.002698739   -0.003444209   -0.000950580
      6        8          -0.007057505   -0.004560995   -0.001870020
      7        8           0.004251698    0.003412690   -0.000739930
      8        8           0.002174288    0.002898644   -0.000556068
      9        8           0.001836108    0.002388977   -0.001277095
     10        8          -0.001281953    0.000539675    0.003885589
     11        8          -0.005265569   -0.002353986    0.007286461
     12        7           0.000441459   -0.007837900   -0.010816933
     13        7           0.001447371   -0.002265735   -0.002161003
     14        7           0.000001477   -0.000306413   -0.001324335
     15        6           0.003683752   -0.001004280    0.003010232
     16        6          -0.000455625    0.000991876    0.001832012
     17        6           0.001136737    0.002029573   -0.001738039
     18        6          -0.000029612    0.001586848    0.002588762
     19        6           0.002107768   -0.002046813    0.001579673
     20        6          -0.004771710    0.002891082   -0.000514054
     21        6          -0.000229745    0.000121802   -0.000143389
     22        6          -0.005509166    0.003100531    0.000834249
     23        6          -0.004300939    0.006758934    0.005824518
     24        6           0.001779370    0.000820244    0.000134873
     25        6           0.000229777   -0.000135269   -0.002161032
     26        6          -0.000692187    0.003227837   -0.004750387
     27        6           0.003057952   -0.000255375    0.000463198
     28        6          -0.003086932   -0.003410624    0.002696482
     29        6           0.002562574    0.001356535   -0.004976077
     30        6          -0.000282666    0.000012859    0.000917965
     31        6           0.000102915   -0.000709116   -0.000578471
     32        6           0.003234266   -0.001917114   -0.003314413
     33        6           0.000362669   -0.004102181   -0.002870573
     34        6           0.000036582    0.000163398    0.001167898
     35        6          -0.000255214   -0.000341175   -0.001222069
     36        6           0.000090581    0.001194232    0.000815880
     37        6          -0.000994918    0.000453898    0.001008080
     38        6          -0.001231598   -0.001147747    0.000351356
     39        6          -0.000788650    0.001733336    0.002413301
     40        1          -0.001082009   -0.000709887   -0.000508753
     41        1           0.000060194   -0.000564304    0.000446529
     42        1           0.000579332    0.001525954    0.002089788
     43        1          -0.000357317    0.000781453   -0.001704285
     44        1          -0.000500757   -0.001264286    0.000376573
     45        1           0.000364577    0.001382787    0.000073649
     46        1          -0.001684302    0.000521235    0.000680396
     47        1          -0.000383525   -0.000418910   -0.000949487
     48        1           0.002444494   -0.000792462    0.001720620
     49        1           0.000862492   -0.000138510   -0.002141146
     50        1          -0.002060192    0.000146225   -0.000746661
     51        1           0.000133632    0.000226082    0.000075539
     52        1           0.000546003   -0.001072638    0.000344494
     53        1          -0.001214179    0.000135982   -0.000057168
     54        1           0.000296567    0.000945352    0.000987476
     55        1           0.000572363   -0.000912859   -0.000103100
     56        1          -0.001200066    0.000045441   -0.000138738
     57        1           0.001123720   -0.001398246    0.000662523
     58        1           0.001128843    0.002234476   -0.000400140
     59        1           0.000186233   -0.000691607    0.000980084
     60        1           0.001181540   -0.000225706   -0.000189837
     61        1          -0.001302813   -0.000368421    0.000522138
     62        1          -0.000054698    0.000793580   -0.000830887
     63        1          -0.000055989    0.000037830   -0.000521419
     64        1          -0.000022169    0.000167716    0.000551625
     65        1          -0.000218705    0.000069834    0.000547229
     66        1           0.000119532    0.000256150    0.000618908
     67        1           0.000158620    0.000137185   -0.000427650
     68        1           0.000254530    0.000277423    0.000353723
     69        1          -0.000227861   -0.000534657   -0.000197349
     70        1           0.000536244    0.000007744   -0.000325592
     71        1           0.000432695    0.000375604   -0.000131452
     72        1           0.000559390   -0.001610958    0.002264087
     73        1          -0.002818378    0.001251922    0.000642777
     74        1          -0.001186558   -0.002886481   -0.000854312
     75        1           0.002839373    0.000045102   -0.001542686
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010816933 RMS     0.002390007

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.012169618 RMS     0.001740423
 Search for a local minimum.
 Step number   3 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 DE= -2.37D-02 DEPred=-2.49D-02 R= 9.49D-01
 SS=  1.41D+00  RLast= 6.97D-01 DXNew= 8.4853D-01 2.0913D+00
 Trust test= 9.49D-01 RLast= 6.97D-01 DXMaxT set to 8.49D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00231   0.00323   0.00358   0.00378
     Eigenvalues ---    0.00378   0.00552   0.00615   0.00655   0.00727
     Eigenvalues ---    0.00754   0.00892   0.00950   0.01040   0.01156
     Eigenvalues ---    0.01315   0.01383   0.01426   0.01550   0.01554
     Eigenvalues ---    0.01554   0.01584   0.01968   0.02002   0.02041
     Eigenvalues ---    0.02135   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02981   0.03153   0.03187   0.03214
     Eigenvalues ---    0.03587   0.03748   0.03805   0.03883   0.03910
     Eigenvalues ---    0.04103   0.04474   0.04585   0.04876   0.04890
     Eigenvalues ---    0.04924   0.05017   0.05204   0.05388   0.05396
     Eigenvalues ---    0.05470   0.05581   0.05586   0.05588   0.05645
     Eigenvalues ---    0.05689   0.05695   0.05812   0.06016   0.06318
     Eigenvalues ---    0.06836   0.07107   0.07227   0.08092   0.09242
     Eigenvalues ---    0.09696   0.09842   0.09899   0.10346   0.10795
     Eigenvalues ---    0.11374   0.11443   0.11549   0.12281   0.12756
     Eigenvalues ---    0.12917   0.13119   0.13157   0.13317   0.13705
     Eigenvalues ---    0.15190   0.15896   0.15998   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16044   0.16139   0.16364   0.16384   0.16646
     Eigenvalues ---    0.18701   0.18940   0.19802   0.19979   0.21091
     Eigenvalues ---    0.21403   0.21511   0.21687   0.21871   0.21932
     Eigenvalues ---    0.21988   0.22000   0.22000   0.22001   0.22101
     Eigenvalues ---    0.22548   0.22887   0.23391   0.23561   0.24780
     Eigenvalues ---    0.24985   0.24998   0.25000   0.25000   0.25000
     Eigenvalues ---    0.25036   0.25597   0.27537   0.28261   0.28490
     Eigenvalues ---    0.28904   0.29119   0.29350   0.29487   0.29562
     Eigenvalues ---    0.30346   0.31503   0.31663   0.33234   0.33883
     Eigenvalues ---    0.33902   0.33956   0.33980   0.34096   0.34122
     Eigenvalues ---    0.34160   0.34182   0.34193   0.34209   0.34210
     Eigenvalues ---    0.34220   0.34230   0.34236   0.34247   0.34273
     Eigenvalues ---    0.34337   0.34376   0.34398   0.34420   0.34523
     Eigenvalues ---    0.34568   0.34690   0.35105   0.35160   0.35176
     Eigenvalues ---    0.35183   0.35207   0.35249   0.35255   0.35271
     Eigenvalues ---    0.35278   0.36537   0.38253   0.39145   0.40015
     Eigenvalues ---    0.41418   0.42100   0.42114   0.42322   0.42858
     Eigenvalues ---    0.43449   0.44715   0.45086   0.45752   0.45882
     Eigenvalues ---    0.46427   0.46469   0.46471   0.46479   0.46481
     Eigenvalues ---    0.46486   0.46496   0.47243   0.48052   0.48519
     Eigenvalues ---    0.48859   0.50717   0.51177   0.51295   0.52679
     Eigenvalues ---    0.75977   0.91988   0.94215   0.953821000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.08349447D-02 EMin= 2.30027125D-03
 Quartic linear search produced a step of  0.10233.
 Iteration  1 RMS(Cart)=  0.17152304 RMS(Int)=  0.00756154
 Iteration  2 RMS(Cart)=  0.01832887 RMS(Int)=  0.00037893
 Iteration  3 RMS(Cart)=  0.00022538 RMS(Int)=  0.00037022
 Iteration  4 RMS(Cart)=  0.00000010 RMS(Int)=  0.00037022
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.69216  -0.00845  -0.00350  -0.00880  -0.01230   2.67986
    R2        2.69990  -0.00475  -0.00290  -0.00489  -0.00779   2.69210
    R3        3.10858   0.00592  -0.00882   0.01871   0.00988   3.11846
    R4        3.16897  -0.00123  -0.01219  -0.00393  -0.01612   3.15285
    R5        3.02064   0.00033  -0.00196   0.00077  -0.00120   3.01945
    R6        3.00863   0.00329  -0.00259   0.00721   0.00462   3.01325
    R7        3.00141   0.00380  -0.00303   0.00832   0.00529   3.00670
    R8        2.73062   0.00889  -0.00633   0.01230   0.00596   2.73658
    R9        2.66722   0.00521  -0.00243   0.01231   0.00987   2.67709
   R10        2.70187   0.01018  -0.00056   0.02320   0.02264   2.72451
   R11        2.61682   0.00697   0.00141   0.01279   0.01419   2.63101
   R12        2.70587   0.00401  -0.00201   0.00883   0.00692   2.71279
   R13        2.70484   0.00534  -0.00134   0.01199   0.01079   2.71563
   R14        1.79488   0.00166  -0.00359   0.00356  -0.00003   1.79486
   R15        1.79684   0.00213  -0.00343   0.00448   0.00105   1.79789
   R16        2.34163   0.00375   0.00110   0.00372   0.00481   2.34644
   R17        2.72314   0.00126  -0.00438   0.00417  -0.00021   2.72293
   R18        2.72774  -0.00049  -0.00403  -0.00054  -0.00457   2.72318
   R19        2.71217   0.00544  -0.00318   0.01330   0.01012   2.72229
   R20        2.58977   0.00421  -0.00194   0.00778   0.00584   2.59562
   R21        1.86928   0.00226  -0.00299   0.00528   0.00229   1.87157
   R22        2.58006   0.00514  -0.00432   0.01250   0.00818   2.58824
   R23        1.85895   0.00319  -0.00285   0.00738   0.00454   1.86349
   R24        1.85890   0.00319  -0.00284   0.00737   0.00453   1.86343
   R25        2.95723   0.00443   0.00116   0.01460   0.01576   2.97299
   R26        2.91759   0.00333   0.00118   0.01079   0.01197   2.92956
   R27        2.13849  -0.00076   0.00364  -0.00282   0.00082   2.13931
   R28        2.91278   0.00250  -0.00015   0.00846   0.00831   2.92109
   R29        2.14860   0.00018   0.00452  -0.00038   0.00413   2.15273
   R30        2.13261  -0.00116   0.00361  -0.00380  -0.00018   2.13243
   R31        2.14240  -0.00041   0.00463  -0.00168   0.00295   2.14534
   R32        2.89228   0.00241  -0.00030   0.00814   0.00784   2.90012
   R33        2.14044  -0.00047   0.00419  -0.00174   0.00244   2.14288
   R34        2.13932  -0.00066   0.00400  -0.00231   0.00169   2.14101
   R35        2.80788   0.00145  -0.00225   0.00491   0.00266   2.81054
   R36        2.12652  -0.00155   0.00280  -0.00496  -0.00216   2.12436
   R37        2.13281  -0.00098   0.00326  -0.00328  -0.00002   2.13279
   R38        2.85771   0.00070  -0.00149   0.00273   0.00125   2.85896
   R39        2.86340   0.00103  -0.00090   0.00389   0.00299   2.86639
   R40        2.13823  -0.00267   0.00377  -0.00821  -0.00444   2.13378
   R41        2.64494   0.00066   0.00047   0.00127   0.00173   2.64668
   R42        2.64450   0.00054   0.00040   0.00097   0.00137   2.64587
   R43        2.88851   0.00670   0.00029   0.02076   0.02092   2.90943
   R44        2.89969   0.00472  -0.00015   0.01366   0.01343   2.91312
   R45        2.11610   0.00018   0.00202  -0.00013   0.00189   2.11799
   R46        2.64429   0.00392   0.00052   0.00858   0.00912   2.65340
   R47        2.64476   0.00377   0.00058   0.00827   0.00887   2.65363
   R48        2.10888  -0.00010   0.00239  -0.00071   0.00168   2.11056
   R49        2.11385  -0.00122   0.00232  -0.00392  -0.00160   2.11225
   R50        2.11505  -0.00119   0.00235  -0.00386  -0.00151   2.11354
   R51        2.11394  -0.00136   0.00237  -0.00431  -0.00194   2.11200
   R52        2.11282  -0.00104   0.00234  -0.00338  -0.00105   2.11178
   R53        2.11347  -0.00121   0.00231  -0.00387  -0.00156   2.11191
   R54        2.88251   0.00288  -0.00097   0.00801   0.00701   2.88953
   R55        2.10232  -0.00006   0.00157  -0.00068   0.00088   2.10321
   R56        2.11465   0.00029   0.00211   0.00035   0.00246   2.11710
   R57        2.11819  -0.00008   0.00235  -0.00083   0.00151   2.11970
   R58        2.10897   0.00048   0.00200   0.00086   0.00287   2.11184
   R59        2.11044   0.00023   0.00215   0.00017   0.00233   2.11277
   R60        2.11968  -0.00008   0.00249  -0.00079   0.00170   2.12138
   R61        2.63386   0.00040  -0.00039   0.00072   0.00033   2.63419
   R62        2.08115  -0.00039   0.00150  -0.00133   0.00017   2.08132
   R63        2.63374   0.00041  -0.00041   0.00074   0.00034   2.63408
   R64        2.07987  -0.00051   0.00141  -0.00165  -0.00023   2.07963
   R65        2.61317   0.00013  -0.00185   0.00017  -0.00168   2.61149
   R66        2.08963   0.00007   0.00216  -0.00005   0.00211   2.09174
   R67        2.61295   0.00016  -0.00188   0.00023  -0.00165   2.61130
   R68        2.09053   0.00014   0.00226   0.00016   0.00242   2.09294
   R69        2.63420   0.00098  -0.00033   0.00203   0.00169   2.63589
   R70        2.07999  -0.00047   0.00153  -0.00154  -0.00001   2.07997
   R71        2.63400   0.00095  -0.00034   0.00196   0.00162   2.63562
   R72        2.07979  -0.00052   0.00150  -0.00167  -0.00017   2.07962
   R73        2.68909   0.00043   0.00251  -0.00006   0.00243   2.69152
   R74        2.07875  -0.00022   0.00118  -0.00090   0.00028   2.07903
   R75        2.68935   0.00050   0.00255   0.00009   0.00262   2.69197
   R76        2.07885  -0.00022   0.00119  -0.00092   0.00027   2.07912
   R77        2.07977  -0.00059   0.00150  -0.00188  -0.00037   2.07940
    A1        2.06055  -0.00203  -0.00236  -0.01728  -0.01962   2.04093
    A2        1.92023  -0.00015   0.00091  -0.00117  -0.00033   1.91989
    A3        1.88941   0.00039   0.00102   0.00194   0.00293   1.89234
    A4        1.88090   0.00083  -0.00165   0.00622   0.00449   1.88539
    A5        1.88462   0.00072   0.00057   0.00603   0.00656   1.89118
    A6        1.81188   0.00057   0.00217   0.00745   0.00955   1.82143
    A7        1.78427   0.00013  -0.00013   0.00171   0.00158   1.78586
    A8        1.80914  -0.00058  -0.00006  -0.00183  -0.00191   1.80724
    A9        2.08402   0.00194   0.00478   0.01079   0.01557   2.09959
   A10        1.78561   0.00049  -0.00109   0.00045  -0.00068   1.78494
   A11        1.95823  -0.00113  -0.00340  -0.00610  -0.00955   1.94868
   A12        2.00634  -0.00090  -0.00058  -0.00546  -0.00614   2.00020
   A13        2.05768   0.00241  -0.00035   0.00935   0.00901   2.06668
   A14        2.00686   0.01217  -0.00178   0.04689   0.04511   2.05197
   A15        1.91186   0.00082   0.00063   0.00726   0.00765   1.91950
   A16        2.05920   0.00129  -0.00053   0.00788   0.00735   2.06655
   A17        2.03001   0.00124  -0.00244   0.00768   0.00524   2.03525
   A18        2.03684   0.00454  -0.00069   0.04225   0.03786   2.07470
   A19        2.06722   0.00156   0.00203   0.02900   0.02712   2.09434
   A20        2.03405  -0.00441   0.00560   0.00131   0.00237   2.03642
   A21        2.14173  -0.00018  -0.00235  -0.00137  -0.00373   2.13801
   A22        2.06878   0.00051   0.00079   0.00329   0.00407   2.07285
   A23        2.07263  -0.00033   0.00157  -0.00188  -0.00031   2.07232
   A24        2.09708   0.00030   0.00032   0.00178   0.00206   2.09914
   A25        2.09698   0.00030   0.00030   0.00180   0.00207   2.09905
   A26        2.08904  -0.00060  -0.00063  -0.00373  -0.00439   2.08465
   A27        1.95408  -0.00167   0.00140  -0.01051  -0.00910   1.94498
   A28        1.86623  -0.00115  -0.00294  -0.00605  -0.00893   1.85730
   A29        1.89696   0.00116   0.00176   0.00543   0.00717   1.90413
   A30        1.92025   0.00333  -0.00104   0.01697   0.01592   1.93617
   A31        1.89009  -0.00073  -0.00019  -0.00209  -0.00230   1.88779
   A32        1.93663  -0.00099   0.00109  -0.00400  -0.00291   1.93372
   A33        1.96116  -0.00008   0.00164   0.00523   0.00692   1.96808
   A34        1.97896  -0.00135   0.00599  -0.00410   0.00183   1.98079
   A35        1.87612   0.00111  -0.00046   0.00738   0.00691   1.88303
   A36        1.88063   0.00224  -0.00582   0.01369   0.00775   1.88838
   A37        1.88194  -0.00090  -0.00194  -0.00779  -0.00977   1.87216
   A38        1.88130  -0.00111   0.00044  -0.01592  -0.01562   1.86568
   A39        2.01459  -0.00087   0.00548  -0.00549  -0.00008   2.01450
   A40        1.92938   0.00010  -0.00023  -0.00812  -0.00845   1.92093
   A41        1.87672   0.00017  -0.00043   0.00813   0.00774   1.88446
   A42        1.89147  -0.00077  -0.00251  -0.01295  -0.01558   1.87588
   A43        1.86478   0.00146  -0.00539   0.01726   0.01184   1.87662
   A44        1.88173   0.00002   0.00289   0.00296   0.00586   1.88759
   A45        2.03121  -0.00193   0.00491  -0.00913  -0.00422   2.02699
   A46        1.88261   0.00034  -0.00182   0.00189   0.00008   1.88269
   A47        1.89941   0.00080  -0.00001   0.00291   0.00290   1.90231
   A48        1.86849   0.00098  -0.00120   0.00644   0.00525   1.87374
   A49        1.89132   0.00021  -0.00277  -0.00119  -0.00398   1.88734
   A50        1.88617  -0.00034   0.00071  -0.00042   0.00027   1.88644
   A51        1.95126   0.00017  -0.00236   0.00030  -0.00207   1.94919
   A52        1.94110  -0.00026  -0.00006  -0.00279  -0.00285   1.93825
   A53        1.88071   0.00027  -0.00217   0.00356   0.00142   1.88213
   A54        1.90661  -0.00016   0.00085  -0.00305  -0.00223   1.90438
   A55        1.91825  -0.00021   0.00249  -0.00059   0.00186   1.92011
   A56        1.86372   0.00020   0.00151   0.00278   0.00427   1.86799
   A57        1.94872  -0.00050  -0.00122  -0.00459  -0.00588   1.94284
   A58        1.89713   0.00018  -0.00419   0.00011  -0.00411   1.89302
   A59        1.90741  -0.00024  -0.00019  -0.00476  -0.00487   1.90254
   A60        1.91998   0.00019  -0.00053   0.00178   0.00110   1.92108
   A61        1.89992   0.00028   0.00318   0.00339   0.00652   1.90644
   A62        1.88975   0.00011   0.00329   0.00427   0.00752   1.89726
   A63        2.09591   0.00006   0.00018   0.00036   0.00054   2.09645
   A64        2.10288   0.00025   0.00064   0.00109   0.00173   2.10461
   A65        2.08433  -0.00031  -0.00083  -0.00147  -0.00231   2.08202
   A66        1.85754  -0.00017  -0.00450  -0.00128  -0.00560   1.85194
   A67        1.91776   0.00033   0.00048   0.00098   0.00156   1.91932
   A68        1.92447  -0.00001  -0.00107  -0.00034  -0.00148   1.92299
   A69        1.78612  -0.00010   0.00065   0.00707   0.00720   1.79332
   A70        1.99160   0.00018   0.00383  -0.00183   0.00211   1.99371
   A71        1.97848  -0.00021   0.00047  -0.00401  -0.00342   1.97506
   A72        2.10762   0.00137   0.00125   0.00494   0.00611   2.11374
   A73        2.10744   0.00184   0.00121   0.00676   0.00790   2.11534
   A74        2.06763  -0.00322  -0.00251  -0.01213  -0.01465   2.05298
   A75        1.93862   0.00027  -0.00105   0.00189   0.00083   1.93945
   A76        1.91682   0.00029  -0.00070   0.00169   0.00098   1.91780
   A77        1.92680   0.00022  -0.00025   0.00140   0.00115   1.92795
   A78        1.89822  -0.00029   0.00103  -0.00188  -0.00085   1.89737
   A79        1.88770  -0.00022   0.00044  -0.00112  -0.00069   1.88701
   A80        1.89476  -0.00030   0.00062  -0.00216  -0.00154   1.89322
   A81        1.93123   0.00040   0.00024   0.00283   0.00307   1.93430
   A82        1.91554   0.00031  -0.00105   0.00176   0.00071   1.91624
   A83        1.93382  -0.00008  -0.00017  -0.00050  -0.00067   1.93315
   A84        1.89527  -0.00034   0.00057  -0.00194  -0.00137   1.89390
   A85        1.89347  -0.00011   0.00026  -0.00033  -0.00007   1.89340
   A86        1.89362  -0.00020   0.00018  -0.00197  -0.00179   1.89183
   A87        1.79308   0.00048   0.00092   0.00999   0.01039   1.80347
   A88        1.98333  -0.00041  -0.00099  -0.00756  -0.00840   1.97493
   A89        1.88563  -0.00006  -0.00243   0.00119  -0.00117   1.88446
   A90        1.97038   0.00010   0.00106  -0.00021   0.00109   1.97147
   A91        1.91741   0.00008   0.00064   0.00175   0.00247   1.91988
   A92        1.90962  -0.00015   0.00071  -0.00421  -0.00364   1.90598
   A93        2.08212   0.00197  -0.00593   0.00799   0.00205   2.08417
   A94        1.94351   0.00006   0.00231   0.00026   0.00256   1.94607
   A95        2.25752  -0.00203   0.00361  -0.00818  -0.00457   2.25294
   A96        1.87612  -0.00034   0.00104   0.00362   0.00425   1.88037
   A97        1.87339  -0.00014   0.00039  -0.00149  -0.00095   1.87243
   A98        1.87606   0.00065  -0.00150   0.00308   0.00170   1.87777
   A99        1.92395   0.00035  -0.00129   0.00075  -0.00051   1.92344
   A100       1.97841  -0.00051  -0.00084  -0.00494  -0.00564   1.97277
   A101       1.93144   0.00000   0.00222  -0.00067   0.00151   1.93295
   A102       1.87459  -0.00033   0.00078   0.00242   0.00293   1.87752
   A103       1.87538   0.00005  -0.00285  -0.00356  -0.00630   1.86908
   A104       1.86736   0.00012  -0.00097   0.00160   0.00070   1.86806
   A105       1.97959   0.00009   0.00085  -0.00048   0.00045   1.98005
   A106       1.94028  -0.00001  -0.00029  -0.00092  -0.00118   1.93910
   A107       1.92140   0.00007   0.00224   0.00100   0.00319   1.92459
   A108       2.09749   0.00027   0.00029   0.00110   0.00139   2.09888
   A109       2.09395  -0.00048  -0.00092  -0.00261  -0.00353   2.09042
   A110       2.09174   0.00021   0.00063   0.00151   0.00213   2.09387
   A111       2.09853   0.00032   0.00038   0.00128   0.00166   2.10020
   A112       2.09444  -0.00043  -0.00100  -0.00224  -0.00324   2.09120
   A113       2.09021   0.00011   0.00062   0.00096   0.00157   2.09179
   A114       2.12165   0.00120   0.00198   0.00553   0.00753   2.12918
   A115       2.08102  -0.00115  -0.00256  -0.00607  -0.00865   2.07237
   A116       2.08044  -0.00004   0.00058   0.00050   0.00106   2.08151
   A117       2.12190   0.00116   0.00198   0.00537   0.00736   2.12926
   A118       2.08292  -0.00116  -0.00243  -0.00612  -0.00857   2.07435
   A119       2.07824  -0.00001   0.00044   0.00068   0.00110   2.07934
   A120       2.09717  -0.00002   0.00018   0.00002   0.00020   2.09737
   A121       2.09128  -0.00007  -0.00022  -0.00045  -0.00067   2.09061
   A122       2.09473   0.00008   0.00004   0.00043   0.00047   2.09520
   A123       2.09631  -0.00004   0.00012  -0.00010   0.00003   2.09634
   A124       2.09204  -0.00002  -0.00016  -0.00019  -0.00035   2.09169
   A125       2.09484   0.00006   0.00003   0.00028   0.00032   2.09515
   A126       2.09519   0.00070   0.00039   0.00232   0.00270   2.09788
   A127       2.08691   0.00025   0.00043   0.00248   0.00291   2.08982
   A128       2.10105  -0.00095  -0.00082  -0.00481  -0.00562   2.09542
   A129       2.09487   0.00074   0.00037   0.00249   0.00286   2.09772
   A130       2.08716   0.00024   0.00046   0.00247   0.00293   2.09009
   A131       2.10111  -0.00098  -0.00084  -0.00497  -0.00581   2.09530
   A132       2.09254  -0.00023  -0.00015  -0.00083  -0.00098   2.09156
   A133       2.09541   0.00012   0.00008   0.00045   0.00053   2.09594
   A134       2.09523   0.00011   0.00007   0.00038   0.00045   2.09568
   A135       2.10923   0.00029   0.00112   0.00183   0.00296   2.11219
   A136       2.10887   0.00029   0.00109   0.00181   0.00291   2.11178
   A137       2.06508  -0.00058  -0.00221  -0.00364  -0.00587   2.05921
    D1       -2.84557   0.00126   0.00613   0.05104   0.05803  -2.78755
    D2        0.86707  -0.00031  -0.00684  -0.07857  -0.08626   0.78081
    D3       -0.57701  -0.00084   0.00249   0.03258   0.03591  -0.54110
    D4        3.13563  -0.00241  -0.01048  -0.09702  -0.10837   3.02726
    D5        1.41909   0.00058   0.00348   0.04543   0.04976   1.46885
    D6       -1.15146  -0.00098  -0.00949  -0.08418  -0.09452  -1.24598
    D7       -0.43856  -0.00055  -0.00005  -0.00390  -0.00391  -0.44247
    D8        2.66895  -0.00101  -0.00292  -0.01899  -0.02200   2.64695
    D9       -2.68812   0.00123   0.00181   0.01232   0.01424  -2.67388
   D10        0.41939   0.00078  -0.00105  -0.00277  -0.00385   0.41554
   D11        1.60162  -0.00027   0.00244  -0.00069   0.00181   1.60344
   D12       -1.57405  -0.00073  -0.00042  -0.01578  -0.01628  -1.59033
   D13        1.21049   0.00146   0.00505   0.03811   0.04318   1.25367
   D14        3.06209   0.00186   0.00383   0.03859   0.04239   3.10448
   D15       -0.96187   0.00157   0.00653   0.03772   0.04427  -0.91760
   D16       -3.02532   0.00040   0.00108   0.02312   0.02422  -3.00110
   D17        1.38807   0.00084   0.00150   0.02443   0.02599   1.41406
   D18       -0.77160   0.00222   0.00487   0.03399   0.03879  -0.73281
   D19        3.07306  -0.00076  -0.00086  -0.02568  -0.02655   3.04651
   D20       -1.35953  -0.00063  -0.00136  -0.02425  -0.02563  -1.38516
   D21        0.76757  -0.00218  -0.00670  -0.03442  -0.04109   0.72648
   D22        1.60761   0.00318   0.01989   0.17665   0.19652   1.80413
   D23       -2.57121   0.00555   0.01754   0.18739   0.20497  -2.36625
   D24       -0.47950   0.00435   0.01817   0.18218   0.20034  -0.27916
   D25        2.70867   0.00019  -0.00051   0.00187   0.00161   2.71028
   D26       -1.65308   0.00013  -0.00177   0.00983   0.00784  -1.64524
   D27        0.54004   0.00008  -0.00158   0.00515   0.00353   0.54357
   D28       -0.01971  -0.00006  -0.00181  -0.00136  -0.00313  -0.02284
   D29        3.13026  -0.00027  -0.00073  -0.00891  -0.00967   3.12059
   D30       -0.16263   0.00027   0.00310   0.02009   0.02331  -0.13932
   D31        1.90686   0.00042   0.00234   0.02209   0.02445   1.93131
   D32       -2.29806   0.00070   0.00436   0.02216   0.02663  -2.27144
   D33       -0.20380   0.00007   0.00043   0.00882   0.00931  -0.19449
   D34       -2.33938   0.00012   0.00059   0.01004   0.01069  -2.32869
   D35        1.88085  -0.00005  -0.00001   0.00987   0.00984   1.89069
   D36        1.41370  -0.00087  -0.01139  -0.05895  -0.07032   1.34339
   D37       -2.71524  -0.00248  -0.01083  -0.08718  -0.09793  -2.81318
   D38       -0.66531  -0.00230  -0.00773  -0.08332  -0.09105  -0.75636
   D39       -2.28798   0.00257   0.00000   0.07700   0.07696  -2.21103
   D40       -0.13374   0.00096   0.00057   0.04877   0.04934  -0.08441
   D41        1.91618   0.00114   0.00366   0.05263   0.05622   1.97241
   D42       -2.45235   0.00297   0.01145   0.12772   0.13886  -2.31349
   D43       -0.35349   0.00322   0.01179   0.13147   0.14293  -0.21056
   D44        1.68880   0.00343   0.01162   0.13356   0.14485   1.83365
   D45        1.25939  -0.00148   0.00092  -0.01484  -0.01358   1.24581
   D46       -2.92493  -0.00123   0.00126  -0.01109  -0.00951  -2.93444
   D47       -0.88264  -0.00101   0.00109  -0.00900  -0.00759  -0.89023
   D48       -2.05938   0.00108   0.00060   0.02066   0.02129  -2.03810
   D49        2.08595  -0.00080   0.00257   0.00153   0.00405   2.08999
   D50        0.00842   0.00065  -0.00112   0.01885   0.01776   0.02618
   D51        1.09268   0.00094   0.00012   0.01520   0.01535   1.10803
   D52       -1.04518  -0.00094   0.00209  -0.00393  -0.00189  -1.04706
   D53       -3.12271   0.00051  -0.00159   0.01340   0.01183  -3.11088
   D54        3.13756   0.00033  -0.00048   0.01026   0.00976  -3.13586
   D55        0.00541   0.00007   0.00072   0.00164   0.00238   0.00779
   D56       -0.01452   0.00047  -0.00001   0.01575   0.01572   0.00120
   D57        3.13651   0.00021   0.00119   0.00713   0.00834  -3.13834
   D58        3.13292  -0.00017  -0.00082  -0.00649  -0.00732   3.12560
   D59       -0.00527  -0.00018  -0.00053  -0.00686  -0.00739  -0.01266
   D60        0.00514   0.00018   0.00052   0.00674   0.00726   0.01240
   D61       -3.13305   0.00017   0.00081   0.00637   0.00719  -3.12586
   D62        1.06592   0.00097   0.00088   0.05628   0.05711   1.12302
   D63       -3.02479   0.00083   0.00550   0.06469   0.07014  -2.95465
   D64       -0.99845   0.00022   0.00171   0.04911   0.05085  -0.94760
   D65       -1.00675   0.00127   0.00435   0.05935   0.06369  -0.94306
   D66        1.18573   0.00113   0.00897   0.06775   0.07672   1.26245
   D67       -3.07112   0.00052   0.00518   0.05218   0.05744  -3.01369
   D68       -3.12613   0.00091   0.00376   0.05521   0.05894  -3.06719
   D69       -0.93365   0.00077   0.00838   0.06362   0.07197  -0.86168
   D70        1.09268   0.00017   0.00459   0.04804   0.05269   1.14537
   D71        1.41886   0.00036   0.00607   0.03208   0.03819   1.45705
   D72       -0.75524   0.00148   0.00437   0.05730   0.06167  -0.69358
   D73       -2.77873   0.00109   0.00525   0.05138   0.05662  -2.72212
   D74       -2.73852  -0.00043   0.00529   0.02550   0.03082  -2.70770
   D75        1.37057   0.00070   0.00359   0.05072   0.05430   1.42486
   D76       -0.65292   0.00030   0.00446   0.04480   0.04925  -0.60368
   D77       -0.64717   0.00020   0.00508   0.03138   0.03649  -0.61069
   D78       -2.82127   0.00132   0.00338   0.05660   0.05996  -2.76131
   D79        1.43842   0.00092   0.00426   0.05068   0.05491   1.49333
   D80       -1.32446   0.00014  -0.00141  -0.00835  -0.00980  -1.33426
   D81        0.81202  -0.00013  -0.00206  -0.01409  -0.01619   0.79583
   D82        2.84908   0.00012  -0.00156  -0.01014  -0.01177   2.83731
   D83        2.77685  -0.00051  -0.00349  -0.02255  -0.02601   2.75084
   D84       -1.36986  -0.00078  -0.00414  -0.02829  -0.03239  -1.40225
   D85        0.66720  -0.00052  -0.00364  -0.02435  -0.02797   0.63923
   D86        0.75010  -0.00004   0.00174  -0.01231  -0.01055   0.73955
   D87        2.88657  -0.00031   0.00109  -0.01804  -0.01693   2.86964
   D88       -1.35955  -0.00006   0.00158  -0.01410  -0.01251  -1.37206
   D89        1.14715   0.00080   0.00819   0.05936   0.06753   1.21467
   D90       -3.01490   0.00084   0.00368   0.05873   0.06244  -2.95247
   D91       -0.95577   0.00094   0.00511   0.06122   0.06635  -0.88942
   D92       -0.95926   0.00088   0.00825   0.05798   0.06620  -0.89306
   D93        1.16187   0.00091   0.00374   0.05734   0.06111   1.22299
   D94       -3.06218   0.00101   0.00517   0.05984   0.06502  -2.99716
   D95       -2.98979   0.00066   0.00952   0.05570   0.06518  -2.92461
   D96       -0.86865   0.00069   0.00501   0.05507   0.06009  -0.80856
   D97        1.19048   0.00079   0.00644   0.05757   0.06400   1.25448
   D98       -1.55532   0.00003   0.00124   0.01109   0.01234  -1.54298
   D99        1.59855   0.00010   0.00225   0.01367   0.01593   1.61448
   D100       2.57180   0.00036   0.00233   0.01661   0.01895   2.59074
   D101      -0.55752   0.00043   0.00334   0.01918   0.02254  -0.53498
   D102       0.53237   0.00034  -0.00131   0.01536   0.01402   0.54638
   D103      -2.59695   0.00041  -0.00030   0.01794   0.01761  -2.57934
   D104      -0.98808   0.00018  -0.00191   0.00414   0.00223  -0.98585
   D105      -3.08861   0.00018  -0.00205   0.00417   0.00211  -3.08649
   D106       1.10586   0.00023  -0.00221   0.00489   0.00267   1.10853
   D107      -3.09594   0.00016   0.00469   0.00582   0.01052  -3.08542
   D108       1.08672   0.00016   0.00454   0.00584   0.01040   1.09712
   D109      -1.00200   0.00021   0.00438   0.00656   0.01096  -0.99104
   D110       1.11922  -0.00026  -0.00080  -0.00245  -0.00327   1.11595
   D111      -0.98131  -0.00026  -0.00094  -0.00243  -0.00338  -0.98470
   D112      -3.07004  -0.00021  -0.00110  -0.00171  -0.00282  -3.07286
   D113       1.02888   0.00013   0.00144   0.00277   0.00417   1.03305
   D114       3.12020   0.00016   0.00163   0.00327   0.00486   3.12506
   D115      -1.07207   0.00006   0.00106   0.00164   0.00266  -1.06941
   D116      -3.11569  -0.00026  -0.00334  -0.00172  -0.00505  -3.12075
   D117      -1.02437  -0.00022  -0.00314  -0.00121  -0.00436  -1.02873
   D118       1.06654  -0.00033  -0.00371  -0.00285  -0.00656   1.05998
   D119      -1.04141   0.00026   0.00207   0.00597   0.00807  -1.03334
   D120       1.04991   0.00029   0.00226   0.00647   0.00876   1.05867
   D121       3.14082   0.00018   0.00169   0.00484   0.00657  -3.13580
   D122      -3.13171   0.00005   0.00078   0.00190   0.00268  -3.12903
   D123       0.01451   0.00010   0.00092   0.00351   0.00443   0.01894
   D124      -0.00226  -0.00001  -0.00022  -0.00063  -0.00085  -0.00311
   D125      -3.13923   0.00004  -0.00008   0.00098   0.00091  -3.13832
   D126       3.13155  -0.00006  -0.00079  -0.00210  -0.00290   3.12865
   D127      -0.01173  -0.00009  -0.00105  -0.00320  -0.00425  -0.01598
   D128       0.00215   0.00001   0.00021   0.00044   0.00065   0.00280
   D129      -3.14113  -0.00003  -0.00004  -0.00066  -0.00070   3.14136
   D130       1.46056   0.00087   0.00486   0.04771   0.05260   1.51316
   D131      -0.67391   0.00066   0.00349   0.04548   0.04903  -0.62488
   D132      -2.79635   0.00116   0.00503   0.05490   0.05986  -2.73649
   D133      -0.55185   0.00062   0.00578   0.04407   0.04994  -0.50191
   D134      -2.68631   0.00040   0.00441   0.04184   0.04637  -2.63995
   D135       1.47442   0.00090   0.00595   0.05126   0.05720   1.53162
   D136      -2.69610   0.00085   0.00280   0.04523   0.04809  -2.64801
   D137       1.45262   0.00063   0.00143   0.04300   0.04451   1.49714
   D138      -0.66983   0.00113   0.00298   0.05242   0.05535  -0.61448
   D139      -1.51334  -0.00085  -0.00097  -0.04444  -0.04537  -1.55871
   D140       2.73321  -0.00068  -0.00134  -0.04513  -0.04639   2.68682
   D141       0.55736  -0.00057  -0.00265  -0.04115  -0.04380   0.51356
   D142       0.45478  -0.00097  -0.00556  -0.04208  -0.04761   0.40717
   D143      -1.58185  -0.00079  -0.00594  -0.04277  -0.04863  -1.63048
   D144       2.52548  -0.00069  -0.00724  -0.03879  -0.04604   2.47944
   D145       2.60787  -0.00093  -0.00028  -0.04183  -0.04215   2.56572
   D146       0.57124  -0.00075  -0.00065  -0.04252  -0.04317   0.52807
   D147      -1.60461  -0.00065  -0.00196  -0.03854  -0.04058  -1.64520
   D148       3.11837  -0.00021  -0.00185  -0.00856  -0.01033   3.10803
   D149      -0.00980  -0.00010  -0.00061  -0.00522  -0.00579  -0.01560
   D150       0.01009   0.00014   0.00094   0.00583   0.00672   0.01681
   D151      -3.11808   0.00024   0.00218   0.00917   0.01126  -3.10682
   D152      -3.11862   0.00022   0.00183   0.00872   0.01049  -3.10813
   D153       0.00614   0.00005   0.00050   0.00337   0.00384   0.00998
   D154      -0.01034  -0.00013  -0.00096  -0.00571  -0.00662  -0.01695
   D155       3.11442  -0.00031  -0.00229  -0.01106  -0.01326   3.10116
   D156       0.48184  -0.00070  -0.00392  -0.03489  -0.03887   0.44297
   D157       2.55137  -0.00079  -0.00643  -0.03798  -0.04447   2.50690
   D158      -1.55554  -0.00064  -0.00305  -0.03775  -0.04080  -1.59634
   D159       2.62502  -0.00083  -0.00396  -0.03769  -0.04171   2.58331
   D160      -1.58863  -0.00092  -0.00647  -0.04079  -0.04731  -1.63594
   D161       0.58765  -0.00077  -0.00309  -0.04055  -0.04364   0.54401
   D162      -1.52150  -0.00089  -0.00187  -0.04199  -0.04385  -1.56535
   D163       0.54804  -0.00099  -0.00438  -0.04508  -0.04945   0.49859
   D164       2.72432  -0.00083  -0.00101  -0.04485  -0.04578   2.67854
   D165       0.00081   0.00002   0.00010   0.00075   0.00085   0.00167
   D166      -3.13696   0.00003   0.00029   0.00097   0.00127  -3.13569
   D167       3.13779  -0.00003  -0.00005  -0.00087  -0.00092   3.13687
   D168       0.00001  -0.00002   0.00015  -0.00065  -0.00051  -0.00050
   D169      -0.00059  -0.00001  -0.00008  -0.00038  -0.00045  -0.00105
   D170       3.13777  -0.00001  -0.00028  -0.00042  -0.00069   3.13707
   D171      -3.14050   0.00003   0.00017   0.00072   0.00090  -3.13961
   D172      -0.00214   0.00002  -0.00003   0.00068   0.00066  -0.00149
   D173      -0.00496  -0.00006  -0.00045  -0.00224  -0.00271  -0.00766
   D174      -3.13757  -0.00002   0.00033  -0.00100  -0.00067  -3.13823
   D175       3.12322  -0.00018  -0.00169  -0.00563  -0.00735   3.11587
   D176      -0.00939  -0.00014  -0.00090  -0.00439  -0.00531  -0.01470
   D177       0.00544   0.00005   0.00049   0.00200   0.00251   0.00795
   D178       3.13662   0.00000  -0.00038   0.00033  -0.00005   3.13657
   D179      -3.11936   0.00024   0.00182   0.00740   0.00926  -3.11010
   D180       0.01182   0.00018   0.00096   0.00573   0.00671   0.01853
   D181       0.00076  -0.00002   0.00004  -0.00068  -0.00064   0.00011
   D182      -3.13834   0.00000   0.00020  -0.00011   0.00009  -3.13824
   D183       3.13853  -0.00003  -0.00016  -0.00090  -0.00106   3.13746
   D184      -0.00057  -0.00001   0.00001  -0.00033  -0.00032  -0.00089
   D185      -0.00087   0.00002  -0.00005   0.00049   0.00045  -0.00042
   D186       3.13823   0.00000  -0.00022  -0.00008  -0.00029   3.13794
   D187      -3.13923   0.00002   0.00015   0.00053   0.00069  -3.13854
   D188      -0.00013   0.00000  -0.00001  -0.00004  -0.00005  -0.00018
   D189      -3.13845  -0.00007   0.00024  -0.00203  -0.00180  -3.14025
   D190      -0.00017  -0.00005  -0.00004  -0.00166  -0.00172  -0.00189
   D191      -0.00591  -0.00010  -0.00055  -0.00325  -0.00380  -0.00972
   D192       3.13237  -0.00008  -0.00083  -0.00287  -0.00372   3.12865
   D193       3.13821   0.00007  -0.00025   0.00215   0.00190   3.14012
   D194      -0.00007   0.00005   0.00003   0.00178   0.00182   0.00175
   D195       0.00712   0.00012   0.00062   0.00379   0.00441   0.01153
   D196      -3.13117   0.00010   0.00090   0.00342   0.00433  -3.12684
         Item               Value     Threshold  Converged?
 Maximum Force            0.012170     0.000450     NO 
 RMS     Force            0.001740     0.000300     NO 
 Maximum Displacement     1.143937     0.001800     NO 
 RMS     Displacement     0.181907     0.001200     NO 
 Predicted change in Energy=-7.852777D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        3.360875    0.171861   -0.737538
      2         15           0       -0.078311   -3.350544   -1.552546
      3          8           0       -0.177356   -2.246799   -0.401471
      4          8           0       -3.679114   -0.156742    1.771214
      5          8           0       -6.138191    1.294213    3.042382
      6          8           0        4.539841   -0.554352   -1.043683
      7          8           0        2.540021    0.561941   -1.834590
      8          8           0        1.496962   -3.486656   -1.758839
      9          8           0       -0.439298   -4.705875   -0.801352
     10          8           0       -3.886013   -1.005857   -0.329844
     11          8           0       -0.767295   -3.157041   -2.811497
     12          7           0        2.427576   -0.686327    0.318725
     13          7           0       -1.905666    0.087740    0.349251
     14          7           0        4.947745    5.044651    2.145687
     15          6           0        0.134735   -0.903775   -0.726744
     16          6           0       -1.165975   -0.032333   -0.881074
     17          6           0        1.025772   -0.369989    0.424093
     18          6           0        3.033293   -1.328630    1.457655
     19          6           0       -0.765142    1.328778   -1.494367
     20          6           0        2.630272   -2.788820    1.703933
     21          6           0       -1.917649    1.991948   -2.160642
     22          6           0       -5.021877   -0.595857    2.058985
     23          6           0        3.791290    1.542876    0.110211
     24          6           0        3.193714   -3.702203    0.637576
     25          6           0        3.142842   -3.204814    3.069578
     26          6           0       -5.090485   -0.788581    3.584937
     27          6           0       -3.179831   -0.403986    0.495283
     28          6           0       -6.016113    0.557034    1.816633
     29          6           0       -5.452305    0.604783    4.100379
     30          6           0       -2.198493    1.727301   -3.506991
     31          6           0       -2.720725    2.899104   -1.458847
     32          6           0        4.978871    1.590579    0.857828
     33          6           0        3.011512    2.709232    0.051471
     34          6           0       -3.268894    2.358634   -4.138470
     35          6           0       -3.790230    3.529281   -2.092868
     36          6           0        5.372538    2.729124    1.534956
     37          6           0        3.372970    3.865893    0.715530
     38          6           0       -4.066213    3.260035   -3.433226
     39          6           0        4.572811    3.906528    1.482353
     40          1           0        0.693410   -0.881291   -1.711106
     41          1           0       -1.834369   -0.554234   -1.641728
     42          1           0        0.609121   -0.775323    1.391287
     43          1           0        0.922049    0.760410    0.440524
     44          1           0        4.157620   -1.308034    1.311592
     45          1           0        2.788794   -0.733225    2.390041
     46          1           0       -0.347038    2.017517   -0.710424
     47          1           0        0.058406    1.141548   -2.243032
     48          1           0        1.503686   -2.864814    1.701421
     49          1           0       -1.480948    0.545517    1.117973
     50          1           0       -5.262456   -1.517100    1.467710
     51          1           0        2.873732   -3.376322   -0.381633
     52          1           0        2.839211   -4.748587    0.807229
     53          1           0        4.311690   -3.697255    0.669295
     54          1           0        2.717007   -2.551166    3.869882
     55          1           0        2.846135   -4.261596    3.279329
     56          1           0        4.257514   -3.136436    3.112042
     57          1           0       -4.143596   -1.179891    4.019653
     58          1           0       -5.921687   -1.506574    3.805644
     59          1           0       -7.031329    0.147966    1.571265
     60          1           0       -5.674882    1.269819    1.026451
     61          1           0       -6.139952    0.588386    4.981777
     62          1           0       -4.530489    1.200043    4.337290
     63          1           0       -1.573798    1.012753   -4.065763
     64          1           0       -2.507975    3.113309   -0.400575
     65          1           0        5.624453    0.691987    0.889206
     66          1           0        2.090798    2.706110   -0.564091
     67          1           0       -3.485972    2.140669   -5.195283
     68          1           0       -4.418838    4.237683   -1.532428
     69          1           0        6.312251    2.726342    2.107074
     70          1           0        2.736703    4.760305    0.640143
     71          1           0       -4.912756    3.755248   -3.932169
     72          1           0        1.813953   -4.010436   -2.484984
     73          1           0       -0.513775   -5.485630   -1.341356
     74          1           0        4.392577    5.857788    2.090737
     75          1           0        5.787259    5.064947    2.662570
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0892921      0.0553602      0.0488137
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2672.1050014410 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.665153740430     A.U. after   14 cycles
             Convg  =    0.5792D-08             -V/T =  0.9987
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001231625    0.003757334    0.005861357
      2       15           0.001861096   -0.003166807   -0.005843206
      3        8          -0.006419973   -0.002311639    0.001030348
      4        8          -0.000743964    0.001123384    0.003642038
      5        8           0.000224552    0.001960496    0.001157937
      6        8          -0.003340285   -0.001801724   -0.001656398
      7        8           0.001160220    0.002417590   -0.001347732
      8        8          -0.007474976    0.000029297    0.005601848
      9        8           0.002030403    0.000318878   -0.001598351
     10        8           0.001114568    0.000250937   -0.002939061
     11        8          -0.002222801   -0.000990892    0.004227855
     12        7           0.000196938   -0.010181616   -0.005440384
     13        7           0.001217834   -0.001382366    0.001726808
     14        7          -0.001545880    0.002296709    0.001426439
     15        6           0.002330432   -0.001662574    0.000122302
     16        6           0.001169315    0.006525649    0.002608628
     17        6           0.000724609   -0.000772651    0.000165480
     18        6           0.001153624    0.001435590    0.001598375
     19        6           0.001620783    0.001268770   -0.000897550
     20        6          -0.000668093    0.001457757   -0.000890995
     21        6          -0.000442494   -0.000238083    0.000387893
     22        6           0.003497984   -0.002148007    0.001712160
     23        6          -0.000615535   -0.000340656   -0.001247909
     24        6           0.002806241    0.001837332   -0.002982538
     25        6          -0.000892377    0.000094132   -0.000637196
     26        6          -0.002308336   -0.002541114    0.001748096
     27        6          -0.005826504    0.001891849   -0.004310868
     28        6           0.001748468    0.001920543   -0.001342123
     29        6           0.001091037    0.000163903    0.002670139
     30        6          -0.000022276    0.000500597   -0.000045652
     31        6           0.000574677    0.000054558   -0.000055035
     32        6          -0.000235991   -0.000130772   -0.000205783
     33        6           0.000116879    0.000098820   -0.000040062
     34        6          -0.000034472    0.000045702    0.000254626
     35        6          -0.000146752   -0.000115185   -0.000212806
     36        6          -0.000381790   -0.000932893   -0.000157297
     37        6           0.000960547    0.000093659   -0.000360394
     38        6          -0.000295206   -0.000212331    0.000073227
     39        6           0.000075361   -0.000085790    0.000288191
     40        1          -0.002415063   -0.000175881   -0.000954288
     41        1           0.000656676   -0.000272491   -0.002373823
     42        1           0.000217344    0.000122224    0.000892514
     43        1          -0.000942185    0.001881800    0.000794813
     44        1          -0.001639991   -0.001049809   -0.000254639
     45        1           0.000453247    0.000892540    0.001243258
     46        1          -0.000145522    0.001446014    0.000396867
     47        1          -0.000850815   -0.000390186   -0.001315293
     48        1           0.001580477    0.000031695    0.000906692
     49        1           0.000411571    0.000053374   -0.000676477
     50        1           0.000212619   -0.001528987   -0.001554677
     51        1           0.008147113    0.001407811   -0.005670577
     52        1           0.000285742   -0.000723420    0.000042674
     53        1          -0.000637351    0.000195257   -0.000225016
     54        1           0.000073902    0.000388851    0.000670704
     55        1           0.000270532   -0.000578688   -0.000065159
     56        1          -0.000665774   -0.000129325    0.000083392
     57        1           0.000758438   -0.002012592    0.000672828
     58        1           0.001961545    0.000830841   -0.000209526
     59        1           0.001133368   -0.000809428    0.000433080
     60        1           0.000714687    0.000594543   -0.001172624
     61        1          -0.000439226   -0.000196960    0.001367686
     62        1          -0.001258179    0.000802771   -0.000428279
     63        1          -0.000148361   -0.000148128   -0.000256598
     64        1          -0.000131149   -0.000029792    0.000358230
     65        1          -0.000400676   -0.000398624   -0.000104894
     66        1           0.000455171    0.000603780   -0.000413823
     67        1           0.000156998    0.000028971   -0.000466720
     68        1           0.000253346    0.000238602    0.000369730
     69        1          -0.000247647   -0.000123743    0.000060859
     70        1           0.000193257    0.000228211   -0.000020370
     71        1           0.000446948    0.000320382   -0.000133127
     72        1           0.000226796   -0.001651207    0.002830297
     73        1          -0.002436245    0.000225756    0.001145664
     74        1          -0.000437703   -0.000814649    0.000074633
     75        1           0.000896623    0.000212102   -0.000140422
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.010181616 RMS     0.001955774

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.056028886 RMS     0.005636113
 Search for a local minimum.
 Step number   4 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -2.52D-03 DEPred=-7.85D-03 R= 3.21D-01
 Trust test= 3.21D-01 RLast= 6.65D-01 DXMaxT set to 8.49D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00173   0.00230   0.00245   0.00360   0.00378
     Eigenvalues ---    0.00379   0.00449   0.00588   0.00655   0.00715
     Eigenvalues ---    0.00754   0.00889   0.00946   0.01039   0.01064
     Eigenvalues ---    0.01383   0.01424   0.01549   0.01554   0.01556
     Eigenvalues ---    0.01576   0.01967   0.01999   0.02041   0.02134
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02811   0.02985   0.03011   0.03187   0.03402
     Eigenvalues ---    0.03557   0.03759   0.03791   0.03859   0.04127
     Eigenvalues ---    0.04375   0.04532   0.04656   0.04853   0.04896
     Eigenvalues ---    0.04969   0.05066   0.05191   0.05392   0.05416
     Eigenvalues ---    0.05551   0.05571   0.05574   0.05608   0.05676
     Eigenvalues ---    0.05687   0.05809   0.05846   0.06005   0.06364
     Eigenvalues ---    0.06921   0.07126   0.08153   0.08168   0.09211
     Eigenvalues ---    0.09676   0.09736   0.09806   0.09996   0.10845
     Eigenvalues ---    0.11372   0.11463   0.11583   0.12183   0.12737
     Eigenvalues ---    0.13076   0.13122   0.13294   0.13376   0.13644
     Eigenvalues ---    0.15275   0.15767   0.15996   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16051   0.16092   0.16524   0.16552   0.17040
     Eigenvalues ---    0.18865   0.19067   0.19193   0.20049   0.20872
     Eigenvalues ---    0.21414   0.21683   0.21944   0.21999   0.22000
     Eigenvalues ---    0.22000   0.22057   0.22076   0.22252   0.22908
     Eigenvalues ---    0.22966   0.23347   0.23519   0.24424   0.24941
     Eigenvalues ---    0.24965   0.24978   0.24997   0.25000   0.25000
     Eigenvalues ---    0.25036   0.27529   0.28101   0.28408   0.28950
     Eigenvalues ---    0.29057   0.29192   0.29467   0.29492   0.30351
     Eigenvalues ---    0.30870   0.31576   0.32767   0.33779   0.33883
     Eigenvalues ---    0.33949   0.33954   0.34091   0.34098   0.34130
     Eigenvalues ---    0.34174   0.34188   0.34199   0.34209   0.34210
     Eigenvalues ---    0.34223   0.34236   0.34241   0.34250   0.34318
     Eigenvalues ---    0.34342   0.34380   0.34398   0.34504   0.34541
     Eigenvalues ---    0.34660   0.35095   0.35160   0.35174   0.35183
     Eigenvalues ---    0.35207   0.35249   0.35255   0.35271   0.35278
     Eigenvalues ---    0.35792   0.38263   0.38972   0.39315   0.40539
     Eigenvalues ---    0.41434   0.42072   0.42112   0.42346   0.43010
     Eigenvalues ---    0.44685   0.44978   0.45748   0.45769   0.45920
     Eigenvalues ---    0.46467   0.46470   0.46473   0.46480   0.46485
     Eigenvalues ---    0.46487   0.47127   0.47953   0.48090   0.48506
     Eigenvalues ---    0.50579   0.51009   0.51180   0.51497   0.74837
     Eigenvalues ---    0.84548   0.91469   0.94253   0.953631000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.16442269D-02 EMin= 1.72701018D-03
 Quartic linear search produced a step of -0.33570.
 Iteration  1 RMS(Cart)=  0.18276351 RMS(Int)=  0.00836580
 Iteration  2 RMS(Cart)=  0.02643085 RMS(Int)=  0.00019830
 Iteration  3 RMS(Cart)=  0.00043171 RMS(Int)=  0.00012157
 Iteration  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.00012157
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.67986  -0.00413   0.00413  -0.01910  -0.01497   2.66489
    R2        2.69210  -0.00278   0.00262  -0.01163  -0.00902   2.68309
    R3        3.11846  -0.00337  -0.00332   0.01943   0.01611   3.13458
    R4        3.15285  -0.00029   0.00541  -0.01758  -0.01217   3.14069
    R5        3.01945   0.00361   0.00040   0.00157   0.00197   3.02142
    R6        3.01325  -0.00524  -0.00155   0.00634   0.00479   3.01804
    R7        3.00670   0.00073  -0.00178   0.01124   0.00946   3.01616
    R8        2.73658   0.00474  -0.00200   0.01629   0.01429   2.75087
    R9        2.67709  -0.00270  -0.00331   0.01646   0.01314   2.69024
   R10        2.72451  -0.00868  -0.00760   0.03258   0.02498   2.74950
   R11        2.63101  -0.01030  -0.00476   0.01724   0.01247   2.64348
   R12        2.71279  -0.00276  -0.00232   0.01176   0.00947   2.72226
   R13        2.71563  -0.00220  -0.00362   0.01808   0.01451   2.73014
   R14        1.79486   0.00207   0.00001   0.00367   0.00368   1.79854
   R15        1.79789   0.00149  -0.00035   0.00500   0.00465   1.80254
   R16        2.34644  -0.00279  -0.00162   0.00655   0.00493   2.35137
   R17        2.72293   0.00584   0.00007   0.00731   0.00738   2.73031
   R18        2.72318   0.01160   0.00153   0.00441   0.00594   2.72912
   R19        2.72229  -0.00391  -0.00340   0.01675   0.01335   2.73565
   R20        2.59562  -0.00182  -0.00196   0.01057   0.00861   2.60423
   R21        1.87157   0.00077  -0.00077   0.00638   0.00561   1.87719
   R22        2.58824  -0.00241  -0.00275   0.01473   0.01199   2.60023
   R23        1.86349   0.00089  -0.00152   0.00995   0.00842   1.87191
   R24        1.86343   0.00089  -0.00152   0.00994   0.00842   1.87185
   R25        2.97299  -0.00990  -0.00529   0.01580   0.01051   2.98349
   R26        2.92956   0.01118  -0.00402   0.02926   0.02525   2.95481
   R27        2.13931  -0.00185  -0.00028  -0.00251  -0.00279   2.13652
   R28        2.92109  -0.00256  -0.00279   0.01131   0.00852   2.92961
   R29        2.15273  -0.00219  -0.00139   0.00218   0.00080   2.15353
   R30        2.13243  -0.00068   0.00006  -0.00330  -0.00324   2.12919
   R31        2.14534  -0.00204  -0.00099   0.00002  -0.00097   2.14437
   R32        2.90012  -0.00059  -0.00263   0.01246   0.00983   2.90994
   R33        2.14288  -0.00168  -0.00082  -0.00028  -0.00110   2.14177
   R34        2.14101  -0.00149  -0.00057  -0.00123  -0.00179   2.13922
   R35        2.81054  -0.00037  -0.00089   0.00549   0.00460   2.81514
   R36        2.12436  -0.00091   0.00073  -0.00612  -0.00539   2.11896
   R37        2.13279  -0.00156   0.00001  -0.00349  -0.00349   2.12930
   R38        2.85896  -0.00376  -0.00042  -0.00058  -0.00100   2.85796
   R39        2.86639  -0.00060  -0.00100   0.00469   0.00369   2.87008
   R40        2.13378  -0.00164   0.00149  -0.01116  -0.00967   2.12411
   R41        2.64668  -0.00046  -0.00058   0.00228   0.00170   2.64838
   R42        2.64587  -0.00059  -0.00046   0.00168   0.00122   2.64709
   R43        2.90943  -0.00459  -0.00702   0.03017   0.02311   2.93254
   R44        2.91312  -0.00360  -0.00451   0.01965   0.01510   2.92823
   R45        2.11799  -0.00213  -0.00063   0.00028  -0.00035   2.11763
   R46        2.65340  -0.00089  -0.00306   0.01419   0.01114   2.66454
   R47        2.65363  -0.00115  -0.00298   0.01356   0.01060   2.66423
   R48        2.11056  -0.00768  -0.00056  -0.00490  -0.00546   2.10509
   R49        2.11225  -0.00077   0.00054  -0.00475  -0.00421   2.10804
   R50        2.11354  -0.00063   0.00051  -0.00450  -0.00399   2.10955
   R51        2.11200  -0.00076   0.00065  -0.00534  -0.00469   2.10731
   R52        2.11178  -0.00064   0.00035  -0.00377  -0.00341   2.10836
   R53        2.11191  -0.00067   0.00052  -0.00459  -0.00407   2.10784
   R54        2.88953  -0.00295  -0.00235   0.01038   0.00802   2.89754
   R55        2.10321  -0.00054  -0.00030   0.00016  -0.00014   2.10307
   R56        2.11710  -0.00103  -0.00083   0.00192   0.00110   2.11820
   R57        2.11970  -0.00115  -0.00051   0.00016  -0.00035   2.11936
   R58        2.11184  -0.00085  -0.00096   0.00282   0.00186   2.11370
   R59        2.11277  -0.00089  -0.00078   0.00179   0.00101   2.11378
   R60        2.12138  -0.00130  -0.00057   0.00022  -0.00036   2.12103
   R61        2.63419  -0.00029  -0.00011   0.00076   0.00065   2.63483
   R62        2.08132  -0.00033  -0.00006  -0.00097  -0.00103   2.08029
   R63        2.63408  -0.00021  -0.00011   0.00083   0.00072   2.63480
   R64        2.07963  -0.00038   0.00008  -0.00161  -0.00153   2.07810
   R65        2.61149  -0.00075   0.00057  -0.00171  -0.00115   2.61034
   R66        2.09174  -0.00056  -0.00071   0.00154   0.00083   2.09257
   R67        2.61130  -0.00078   0.00055  -0.00166  -0.00111   2.61019
   R68        2.09294  -0.00071  -0.00081   0.00184   0.00102   2.09397
   R69        2.63589  -0.00016  -0.00057   0.00305   0.00248   2.63837
   R70        2.07997  -0.00049   0.00000  -0.00142  -0.00142   2.07855
   R71        2.63562  -0.00017  -0.00054   0.00292   0.00238   2.63800
   R72        2.07962  -0.00051   0.00006  -0.00167  -0.00161   2.07801
   R73        2.69152  -0.00162  -0.00082   0.00156   0.00073   2.69225
   R74        2.07903  -0.00027  -0.00009  -0.00046  -0.00056   2.07847
   R75        2.69197  -0.00165  -0.00088   0.00181   0.00092   2.69290
   R76        2.07912  -0.00028  -0.00009  -0.00049  -0.00059   2.07853
   R77        2.07940  -0.00056   0.00012  -0.00205  -0.00192   2.07748
    A1        2.04093  -0.00046   0.00659  -0.02874  -0.02215   2.01878
    A2        1.91989   0.00074   0.00011  -0.00054  -0.00045   1.91944
    A3        1.89234   0.00144  -0.00098   0.00618   0.00520   1.89754
    A4        1.88539  -0.00033  -0.00151   0.00666   0.00510   1.89049
    A5        1.89118   0.00131  -0.00220   0.01131   0.00908   1.90025
    A6        1.82143  -0.00303  -0.00321   0.00949   0.00625   1.82768
    A7        1.78586   0.01404  -0.00053   0.02311   0.02255   1.80841
    A8        1.80724  -0.00226   0.00064  -0.00474  -0.00415   1.80309
    A9        2.09959  -0.00400  -0.00523   0.01517   0.00997   2.10956
   A10        1.78494   0.00234   0.00023   0.00476   0.00494   1.78988
   A11        1.94868  -0.00806   0.00321  -0.02364  -0.02052   1.92816
   A12        2.00020   0.00035   0.00206  -0.01195  -0.00992   1.99029
   A13        2.06668  -0.01055  -0.00302   0.00355   0.00053   2.06721
   A14        2.05197  -0.01341  -0.01515   0.06050   0.04536   2.09733
   A15        1.91950  -0.00087  -0.00257   0.00958   0.00694   1.92644
   A16        2.06655  -0.00065  -0.00247   0.01088   0.00841   2.07496
   A17        2.03525  -0.00008  -0.00176   0.00975   0.00799   2.04324
   A18        2.07470   0.00191  -0.01271   0.04325   0.03135   2.10605
   A19        2.09434   0.00010  -0.00911   0.02208   0.01372   2.10806
   A20        2.03642  -0.00466  -0.00080  -0.02448  -0.02471   2.01171
   A21        2.13801  -0.00211   0.00125  -0.00645  -0.00521   2.13279
   A22        2.07285   0.00111  -0.00137   0.00705   0.00567   2.07852
   A23        2.07232   0.00100   0.00010  -0.00055  -0.00046   2.07186
   A24        2.09914  -0.00011  -0.00069   0.00282   0.00211   2.10124
   A25        2.09905  -0.00011  -0.00069   0.00284   0.00213   2.10118
   A26        2.08465   0.00021   0.00147  -0.00615  -0.00469   2.07996
   A27        1.94498  -0.01105   0.00306  -0.03919  -0.03594   1.90904
   A28        1.85730   0.02923   0.00300   0.03490   0.03735   1.89465
   A29        1.90413  -0.00556  -0.00241   0.01085   0.00738   1.91151
   A30        1.93617  -0.02612  -0.00534  -0.01125  -0.01624   1.91993
   A31        1.88779   0.00588   0.00077  -0.01240  -0.01157   1.87622
   A32        1.93372   0.00785   0.00098   0.01801   0.01851   1.95223
   A33        1.96808  -0.00002  -0.00232   0.00678   0.00446   1.97254
   A34        1.98079   0.00033  -0.00061  -0.00325  -0.00390   1.97689
   A35        1.88303  -0.00047  -0.00232   0.01100   0.00866   1.89169
   A36        1.88838  -0.00150  -0.00260   0.01283   0.01024   1.89863
   A37        1.87216   0.00078   0.00328  -0.01061  -0.00731   1.86485
   A38        1.86568   0.00100   0.00524  -0.01893  -0.01367   1.85202
   A39        2.01450   0.05603   0.00003   0.06837   0.06844   2.08294
   A40        1.92093  -0.01734   0.00284  -0.01905  -0.01666   1.90427
   A41        1.88446  -0.01505  -0.00260  -0.01567  -0.01793   1.86653
   A42        1.87588  -0.00852   0.00523  -0.01382  -0.00889   1.86699
   A43        1.87662  -0.02418  -0.00397  -0.02315  -0.02694   1.84968
   A44        1.88759   0.00697  -0.00197   0.00015  -0.00229   1.88530
   A45        2.02699   0.02862   0.00142   0.02649   0.02784   2.05483
   A46        1.88269  -0.00248  -0.00003   0.00764   0.00744   1.89013
   A47        1.90231  -0.01484  -0.00097  -0.01997  -0.02084   1.88147
   A48        1.87374  -0.01153  -0.00176  -0.00304  -0.00508   1.86866
   A49        1.88734  -0.00403   0.00134  -0.00822  -0.00675   1.88059
   A50        1.88644   0.00325  -0.00009  -0.00428  -0.00439   1.88205
   A51        1.94919   0.00011   0.00070  -0.00132  -0.00063   1.94856
   A52        1.93825  -0.00090   0.00096  -0.00599  -0.00504   1.93322
   A53        1.88213   0.00022  -0.00048   0.00355   0.00308   1.88520
   A54        1.90438   0.00084   0.00075  -0.00153  -0.00078   1.90359
   A55        1.92011  -0.00025  -0.00062   0.00067   0.00005   1.92016
   A56        1.86799  -0.00004  -0.00143   0.00497   0.00355   1.87153
   A57        1.94284  -0.00116   0.00197  -0.01204  -0.01014   1.93269
   A58        1.89302   0.00342   0.00138  -0.00339  -0.00216   1.89087
   A59        1.90254  -0.00112   0.00164  -0.00484  -0.00316   1.89938
   A60        1.92108  -0.00582  -0.00037  -0.01092  -0.01135   1.90973
   A61        1.90644   0.00540  -0.00219   0.02468   0.02254   1.92899
   A62        1.89726  -0.00073  -0.00252   0.00672   0.00424   1.90151
   A63        2.09645  -0.00026  -0.00018   0.00044   0.00026   2.09671
   A64        2.10461  -0.00005  -0.00058   0.00227   0.00169   2.10630
   A65        2.08202   0.00031   0.00077  -0.00277  -0.00199   2.08003
   A66        1.85194  -0.00004   0.00188  -0.00593  -0.00398   1.84796
   A67        1.91932  -0.00020  -0.00052   0.00193   0.00142   1.92074
   A68        1.92299  -0.00038   0.00050  -0.00306  -0.00260   1.92039
   A69        1.79332   0.00068  -0.00242   0.00837   0.00579   1.79911
   A70        1.99371  -0.00001  -0.00071   0.00296   0.00229   1.99600
   A71        1.97506   0.00000   0.00115  -0.00372  -0.00251   1.97256
   A72        2.11374   0.00030  -0.00205   0.00926   0.00718   2.12092
   A73        2.11534  -0.00043  -0.00265   0.01141   0.00873   2.12407
   A74        2.05298   0.00014   0.00492  -0.02151  -0.01658   2.03640
   A75        1.93945   0.00098  -0.00028   0.00371   0.00341   1.94286
   A76        1.91780   0.00087  -0.00033   0.00528   0.00494   1.92274
   A77        1.92795  -0.00121  -0.00039  -0.00207  -0.00245   1.92550
   A78        1.89737   0.00136   0.00029   0.00413   0.00438   1.90175
   A79        1.88701  -0.00196   0.00023  -0.00810  -0.00787   1.87914
   A80        1.89322  -0.00006   0.00052  -0.00322  -0.00270   1.89052
   A81        1.93430   0.00002  -0.00103   0.00461   0.00358   1.93788
   A82        1.91624   0.00010  -0.00024   0.00196   0.00172   1.91797
   A83        1.93315  -0.00022   0.00023  -0.00134  -0.00111   1.93204
   A84        1.89390  -0.00007   0.00046  -0.00266  -0.00221   1.89169
   A85        1.89340   0.00012   0.00002  -0.00010  -0.00007   1.89333
   A86        1.89183   0.00005   0.00060  -0.00269  -0.00209   1.88974
   A87        1.80347  -0.00017  -0.00349   0.01168   0.00803   1.81150
   A88        1.97493  -0.00029   0.00282  -0.01199  -0.00912   1.96581
   A89        1.88446   0.00018   0.00039   0.00014   0.00055   1.88501
   A90        1.97147  -0.00003  -0.00037   0.00177   0.00150   1.97297
   A91        1.91988   0.00032  -0.00083   0.00413   0.00330   1.92317
   A92        1.90598   0.00001   0.00122  -0.00481  -0.00362   1.90236
   A93        2.08417  -0.00195  -0.00069   0.00544   0.00476   2.08893
   A94        1.94607   0.00081  -0.00086   0.00329   0.00243   1.94850
   A95        2.25294   0.00113   0.00154  -0.00872  -0.00719   2.24576
   A96        1.88037   0.00030  -0.00143   0.00378   0.00220   1.88258
   A97        1.87243  -0.00012   0.00032  -0.00207  -0.00168   1.87075
   A98        1.87777  -0.00013  -0.00057   0.00430   0.00376   1.88153
   A99        1.92344   0.00012   0.00017   0.00126   0.00144   1.92488
   A100       1.97277  -0.00028   0.00189  -0.00846  -0.00651   1.96626
   A101       1.93295   0.00013  -0.00051   0.00162   0.00110   1.93405
   A102       1.87752   0.00042  -0.00098   0.00270   0.00162   1.87914
   A103       1.86908  -0.00010   0.00211  -0.00705  -0.00490   1.86418
   A104       1.86806  -0.00028  -0.00023   0.00111   0.00090   1.86897
   A105       1.98005  -0.00036  -0.00015  -0.00008  -0.00020   1.97984
   A106       1.93910   0.00021   0.00040  -0.00074  -0.00033   1.93876
   A107       1.92459   0.00011  -0.00107   0.00384   0.00276   1.92734
   A108       2.09888  -0.00010  -0.00047   0.00188   0.00142   2.10029
   A109       2.09042   0.00002   0.00119  -0.00496  -0.00377   2.08665
   A110       2.09387   0.00008  -0.00072   0.00306   0.00235   2.09622
   A111       2.10020  -0.00013  -0.00056   0.00223   0.00167   2.10186
   A112       2.09120   0.00008   0.00109  -0.00435  -0.00326   2.08794
   A113       2.09179   0.00005  -0.00053   0.00212   0.00159   2.09337
   A114       2.12918  -0.00018  -0.00253   0.01056   0.00804   2.13722
   A115       2.07237  -0.00004   0.00290  -0.01215  -0.00925   2.06311
   A116       2.08151   0.00022  -0.00036   0.00151   0.00115   2.08265
   A117       2.12926  -0.00007  -0.00247   0.01040   0.00794   2.13721
   A118       2.07435  -0.00031   0.00288  -0.01251  -0.00964   2.06471
   A119       2.07934   0.00038  -0.00037   0.00197   0.00159   2.08093
   A120       2.09737  -0.00005  -0.00007   0.00016   0.00009   2.09746
   A121       2.09061   0.00002   0.00023  -0.00090  -0.00068   2.08993
   A122       2.09520   0.00003  -0.00016   0.00074   0.00059   2.09578
   A123       2.09634  -0.00002  -0.00001  -0.00005  -0.00006   2.09628
   A124       2.09169   0.00002   0.00012  -0.00042  -0.00030   2.09139
   A125       2.09515   0.00000  -0.00011   0.00047   0.00037   2.09552
   A126       2.09788  -0.00026  -0.00091   0.00369   0.00278   2.10066
   A127       2.08982   0.00022  -0.00098   0.00457   0.00360   2.09342
   A128       2.09542   0.00004   0.00189  -0.00828  -0.00639   2.08904
   A129       2.09772  -0.00028  -0.00096   0.00391   0.00294   2.10066
   A130       2.09009   0.00024  -0.00098   0.00461   0.00363   2.09372
   A131       2.09530   0.00005   0.00195  -0.00854  -0.00659   2.08871
   A132       2.09156  -0.00001   0.00033  -0.00145  -0.00112   2.09044
   A133       2.09594   0.00000  -0.00018   0.00078   0.00061   2.09654
   A134       2.09568   0.00000  -0.00015   0.00066   0.00051   2.09620
   A135       2.11219  -0.00033  -0.00099   0.00361   0.00263   2.11482
   A136       2.11178  -0.00033  -0.00098   0.00355   0.00258   2.11436
   A137       2.05921   0.00066   0.00197  -0.00716  -0.00521   2.05400
    D1       -2.78755  -0.00434  -0.01948   0.03320   0.01393  -2.77362
    D2        0.78081   0.00370   0.02896  -0.06734  -0.03860   0.74222
    D3       -0.54110  -0.00465  -0.01206   0.00090  -0.01095  -0.55204
    D4        3.02726   0.00339   0.03638  -0.09963  -0.06347   2.96379
    D5        1.46885  -0.00475  -0.01670   0.02123   0.00475   1.47359
    D6       -1.24598   0.00329   0.03173  -0.07930  -0.04778  -1.29375
    D7       -0.44247   0.00050   0.00131  -0.00426  -0.00293  -0.44540
    D8        2.64695   0.00063   0.00739  -0.02459  -0.01724   2.62971
    D9       -2.67388  -0.00079  -0.00478   0.01989   0.01516  -2.65872
   D10        0.41554  -0.00066   0.00129  -0.00044   0.00085   0.41639
   D11        1.60344   0.00049  -0.00061   0.00276   0.00217   1.60561
   D12       -1.59033   0.00062   0.00547  -0.01757  -0.01214  -1.60247
   D13        1.25367  -0.00779  -0.01450   0.02360   0.00917   1.26284
   D14        3.10448  -0.00156  -0.01423   0.03453   0.02033   3.12481
   D15       -0.91760  -0.00641  -0.01486   0.02527   0.01031  -0.90729
   D16       -3.00110   0.00217  -0.00813   0.04056   0.03255  -2.96855
   D17        1.41406  -0.00025  -0.00872   0.03740   0.02866   1.44272
   D18       -0.73281   0.00207  -0.01302   0.06097   0.04784  -0.68497
   D19        3.04651  -0.00857   0.00891  -0.05323  -0.04429   3.00222
   D20       -1.38516   0.00652   0.00860  -0.02840  -0.01981  -1.40498
   D21        0.72648  -0.00158   0.01379  -0.06041  -0.04663   0.67985
   D22        1.80413  -0.01400  -0.06597   0.06083  -0.00490   1.79923
   D23       -2.36625  -0.03372  -0.06881   0.04654  -0.02264  -2.38888
   D24       -0.27916  -0.01086  -0.06725   0.09343   0.02632  -0.25285
   D25        2.71028  -0.00059  -0.00054   0.00005  -0.00041   2.70987
   D26       -1.64524   0.00009  -0.00263   0.00762   0.00491  -1.64033
   D27        0.54357  -0.00032  -0.00118   0.00206   0.00088   0.54445
   D28       -0.02284  -0.00045   0.00105  -0.00649  -0.00543  -0.02827
   D29        3.12059  -0.00009   0.00325  -0.01257  -0.00933   3.11125
   D30       -0.13932   0.00051  -0.00782   0.02883   0.02104  -0.11828
   D31        1.93131   0.00075  -0.00821   0.03120   0.02300   1.95431
   D32       -2.27144   0.00076  -0.00894   0.03430   0.02540  -2.24603
   D33       -0.19449  -0.00004  -0.00312   0.00965   0.00654  -0.18795
   D34       -2.32869   0.00021  -0.00359   0.01223   0.00865  -2.32003
   D35        1.89069   0.00028  -0.00330   0.01080   0.00749   1.89819
   D36        1.34339  -0.01209   0.02361  -0.15897  -0.13525   1.20814
   D37       -2.81318   0.00364   0.03288  -0.14265  -0.10977  -2.92295
   D38       -0.75636  -0.00648   0.03057  -0.16229  -0.13152  -0.88788
   D39       -2.21103  -0.01878  -0.02583  -0.05116  -0.07709  -2.28812
   D40       -0.08441  -0.00306  -0.01656  -0.03484  -0.05162  -0.13603
   D41        1.97241  -0.01317  -0.01887  -0.05448  -0.07336   1.89905
   D42       -2.31349   0.00268  -0.04662   0.17393   0.12697  -2.18652
   D43       -0.21056   0.00483  -0.04798   0.19336   0.14528  -0.06528
   D44        1.83365  -0.00068  -0.04863   0.18174   0.13297   1.96662
   D45        1.24581   0.00902   0.00456   0.05976   0.06437   1.31018
   D46       -2.93444   0.01117   0.00319   0.07919   0.08268  -2.85176
   D47       -0.89023   0.00566   0.00255   0.06757   0.07036  -0.81987
   D48       -2.03810  -0.00019  -0.00715   0.02917   0.02201  -2.01608
   D49        2.08999   0.00158  -0.00136   0.00906   0.00770   2.09769
   D50        0.02618   0.00046  -0.00596   0.02723   0.02129   0.04747
   D51        1.10803  -0.00063  -0.00515   0.01860   0.01342   1.12145
   D52       -1.04706   0.00115   0.00063  -0.00152  -0.00089  -1.04796
   D53       -3.11088   0.00002  -0.00397   0.01665   0.01270  -3.09818
   D54       -3.13586  -0.00022  -0.00328   0.01089   0.00761  -3.12825
   D55        0.00779   0.00019  -0.00080   0.00403   0.00324   0.01104
   D56        0.00120   0.00022  -0.00528   0.02148   0.01619   0.01739
   D57       -3.13834   0.00063  -0.00280   0.01462   0.01182  -3.12652
   D58        3.12560  -0.00013   0.00246  -0.00962  -0.00716   3.11844
   D59       -0.01266  -0.00023   0.00248  -0.01056  -0.00808  -0.02075
   D60        0.01240   0.00023  -0.00244   0.01040   0.00796   0.02036
   D61       -3.12586   0.00013  -0.00241   0.00945   0.00703  -3.11883
   D62        1.12302   0.00760  -0.01917   0.06783   0.04868   1.17170
   D63       -2.95465   0.00687  -0.02355   0.07825   0.05476  -2.89989
   D64       -0.94760   0.00768  -0.01707   0.05720   0.04017  -0.90743
   D65       -0.94306  -0.00486  -0.02138   0.05676   0.03526  -0.90780
   D66        1.26245  -0.00559  -0.02576   0.06718   0.04134   1.30379
   D67       -3.01369  -0.00478  -0.01928   0.04613   0.02676  -2.98693
   D68       -3.06719  -0.00217  -0.01979   0.04955   0.02981  -3.03738
   D69       -0.86168  -0.00290  -0.02416   0.05998   0.03589  -0.82579
   D70        1.14537  -0.00209  -0.01769   0.03893   0.02130   1.16667
   D71        1.45705   0.01174  -0.01282   0.07437   0.06204   1.51909
   D72       -0.69358   0.00240  -0.02070   0.06287   0.04244  -0.65113
   D73       -2.72212   0.01085  -0.01901   0.08143   0.06254  -2.65957
   D74       -2.70770   0.00154  -0.01035   0.04208   0.03188  -2.67582
   D75        1.42486  -0.00780  -0.01823   0.03058   0.01229   1.43715
   D76       -0.60368   0.00065  -0.01653   0.04915   0.03239  -0.57129
   D77       -0.61069  -0.00314  -0.01225   0.03097   0.01867  -0.59202
   D78       -2.76131  -0.01248  -0.02013   0.01947  -0.00093  -2.76224
   D79        1.49333  -0.00403  -0.01844   0.03803   0.01917   1.51251
   D80       -1.33426  -0.00061   0.00329  -0.00830  -0.00503  -1.33929
   D81        0.79583  -0.00009   0.00543  -0.01544  -0.01003   0.78580
   D82        2.83731  -0.00052   0.00395  -0.01066  -0.00673   2.83058
   D83        2.75084   0.00034   0.00873  -0.02476  -0.01604   2.73480
   D84       -1.40225   0.00086   0.01087  -0.03190  -0.02103  -1.42329
   D85        0.63923   0.00044   0.00939  -0.02712  -0.01774   0.62150
   D86        0.73955  -0.00033   0.00354  -0.00914  -0.00558   0.73397
   D87        2.86964   0.00018   0.00568  -0.01628  -0.01057   2.85907
   D88       -1.37206  -0.00024   0.00420  -0.01150  -0.00728  -1.37934
   D89        1.21467   0.01222  -0.02267   0.15346   0.13080   1.34548
   D90       -2.95247   0.00651  -0.02096   0.13011   0.10917  -2.84330
   D91       -0.88942   0.00696  -0.02227   0.13351   0.11125  -0.77818
   D92       -0.89306   0.00539  -0.02222   0.12851   0.10629  -0.78677
   D93        1.22299  -0.00032  -0.02052   0.10516   0.08465   1.30764
   D94       -2.99716   0.00013  -0.02183   0.10856   0.08673  -2.91043
   D95       -2.92461   0.00965  -0.02188   0.13930   0.11740  -2.80721
   D96       -0.80856   0.00395  -0.02017   0.11595   0.09577  -0.71280
   D97        1.25448   0.00439  -0.02148   0.11935   0.09785   1.35233
   D98       -1.54298   0.00005  -0.00414   0.01389   0.00974  -1.53324
   D99        1.61448   0.00004  -0.00535   0.01792   0.01257   1.62705
   D100       2.59074   0.00053  -0.00636   0.02345   0.01709   2.60784
   D101      -0.53498   0.00053  -0.00757   0.02748   0.01992  -0.51506
   D102       0.54638   0.00023  -0.00471   0.01794   0.01323   0.55962
   D103      -2.57934   0.00023  -0.00591   0.02197   0.01606  -2.56328
   D104      -0.98585   0.00275  -0.00075   0.01974   0.01905  -0.96680
   D105      -3.08649  -0.00016  -0.00071   0.00869   0.00802  -3.07848
   D106       1.10853   0.00012  -0.00090   0.01063   0.00978   1.11831
   D107      -3.08542   0.00308  -0.00353   0.03910   0.03553  -3.04989
   D108       1.09712   0.00017  -0.00349   0.02805   0.02450   1.12162
   D109      -0.99104   0.00045  -0.00368   0.02998   0.02626  -0.96478
   D110       1.11595   0.00417   0.00110   0.02230   0.02341   1.13936
   D111      -0.98470   0.00126   0.00114   0.01125   0.01238  -0.97232
   D112      -3.07286   0.00154   0.00095   0.01319   0.01414  -3.05872
   D113       1.03305   0.00107  -0.00140   0.00966   0.00825   1.04130
   D114       3.12506   0.00106  -0.00163   0.01054   0.00890   3.13396
   D115      -1.06941   0.00105  -0.00089   0.00761   0.00671  -1.06270
   D116      -3.12075  -0.00179   0.00170  -0.01414  -0.01243  -3.13317
   D117      -1.02873  -0.00179   0.00146  -0.01326  -0.01178  -1.04052
   D118       1.05998  -0.00181   0.00220  -0.01619  -0.01397   1.04601
   D119      -1.03334   0.00089  -0.00271   0.01359   0.01087  -1.02247
   D120       1.05867   0.00088  -0.00294   0.01446   0.01152   1.07019
   D121      -3.13580   0.00087  -0.00220   0.01154   0.00933  -3.12647
   D122      -3.12903   0.00003  -0.00090   0.00324   0.00234  -3.12669
   D123       0.01894   0.00001  -0.00149   0.00527   0.00378   0.02273
   D124      -0.00311   0.00003   0.00028  -0.00070  -0.00041  -0.00352
   D125      -3.13832   0.00001  -0.00030   0.00134   0.00103  -3.13728
   D126       3.12865  -0.00003   0.00097  -0.00351  -0.00254   3.12611
   D127      -0.01598  -0.00002   0.00143  -0.00503  -0.00360  -0.01958
   D128       0.00280  -0.00003  -0.00022   0.00046   0.00024   0.00304
   D129       3.14136  -0.00002   0.00023  -0.00106  -0.00082   3.14054
   D130       1.51316   0.00063  -0.01766   0.06208   0.04443   1.55759
   D131      -0.62488   0.00093  -0.01646   0.05886   0.04241  -0.58246
   D132      -2.73649   0.00098  -0.02010   0.07243   0.05231  -2.68418
   D133      -0.50191   0.00057  -0.01676   0.05866   0.04194  -0.45997
   D134      -2.63995   0.00088  -0.01557   0.05544   0.03992  -2.60002
   D135       1.53162   0.00092  -0.01920   0.06902   0.04982   1.58144
   D136      -2.64801   0.00011  -0.01614   0.05586   0.03976  -2.60825
   D137       1.49714   0.00042  -0.01494   0.05265   0.03774   1.53488
   D138      -0.61448   0.00046  -0.01858   0.06622   0.04764  -0.56684
   D139      -1.55871  -0.00069   0.01523  -0.05504  -0.03978  -1.59849
   D140       2.68682  -0.00078   0.01557  -0.05541  -0.03981   2.64701
   D141       0.51356  -0.00083   0.01470  -0.05226  -0.03756   0.47600
   D142       0.40717  -0.00048   0.01598  -0.05692  -0.04090   0.36627
   D143      -1.63048  -0.00057   0.01632  -0.05730  -0.04094  -1.67142
   D144       2.47944  -0.00063   0.01545  -0.05415  -0.03869   2.44075
   D145       2.56572  -0.00005   0.01415  -0.04981  -0.03565   2.53007
   D146       0.52807  -0.00014   0.01449  -0.05018  -0.03569   0.49238
   D147      -1.64520  -0.00019   0.01362  -0.04703  -0.03343  -1.67863
   D148       3.10803   0.00001   0.00347  -0.01170  -0.00820   3.09983
   D149      -0.01560   0.00002   0.00194  -0.00631  -0.00434  -0.01994
   D150       0.01681  -0.00010  -0.00226   0.00700   0.00473   0.02153
   D151      -3.10682  -0.00009  -0.00378   0.01240   0.00859  -3.09823
   D152      -3.10813  -0.00004  -0.00352   0.01184   0.00829  -3.09983
   D153       0.00998   0.00011  -0.00129   0.00485   0.00355   0.01353
   D154      -0.01695   0.00009   0.00222  -0.00695  -0.00471  -0.02166
   D155       3.10116   0.00024   0.00445  -0.01394  -0.00945   3.09170
   D156       0.44297  -0.00033   0.01305  -0.04522  -0.03217   0.41079
   D157       2.50690  -0.00039   0.01493  -0.05222  -0.03730   2.46960
   D158      -1.59634  -0.00036   0.01370  -0.04775  -0.03404  -1.63038
   D159       2.58331  -0.00082   0.01400  -0.05120  -0.03720   2.54611
   D160      -1.63594  -0.00087   0.01588  -0.05820  -0.04233  -1.67827
   D161       0.54401  -0.00084   0.01465  -0.05373  -0.03907   0.50494
   D162      -1.56535  -0.00059   0.01472  -0.05315  -0.03842  -1.60376
   D163       0.49859  -0.00064   0.01660  -0.06015  -0.04355   0.45504
   D164       2.67854  -0.00061   0.01537  -0.05568  -0.04029   2.63825
   D165       0.00167  -0.00001  -0.00029   0.00095   0.00066   0.00233
   D166      -3.13569  -0.00003  -0.00042   0.00125   0.00083  -3.13487
   D167       3.13687   0.00001   0.00031  -0.00112  -0.00081   3.13605
   D168      -0.00050  -0.00001   0.00017  -0.00082  -0.00065  -0.00114
   D169      -0.00105   0.00001   0.00015  -0.00047  -0.00032  -0.00137
   D170       3.13707   0.00003   0.00023  -0.00055  -0.00031   3.13676
   D171      -3.13961  -0.00001  -0.00030   0.00105   0.00075  -3.13885
   D172      -0.00149   0.00002  -0.00022   0.00098   0.00076  -0.00072
   D173      -0.00766   0.00007   0.00091  -0.00261  -0.00170  -0.00936
   D174      -3.13823   0.00000   0.00022  -0.00089  -0.00066  -3.13890
   D175       3.11587   0.00006   0.00247  -0.00817  -0.00571   3.11017
   D176      -0.01470  -0.00001   0.00178  -0.00645  -0.00467  -0.01937
   D177       0.00795  -0.00005  -0.00084   0.00251   0.00167   0.00962
   D178       3.13657   0.00006   0.00002   0.00033   0.00034   3.13692
   D179      -3.11010  -0.00020  -0.00311   0.00970   0.00660  -3.10349
   D180       0.01853  -0.00009  -0.00225   0.00752   0.00528   0.02381
   D181       0.00011  -0.00001   0.00022  -0.00095  -0.00073  -0.00062
   D182      -3.13824  -0.00003  -0.00003  -0.00015  -0.00018  -3.13843
   D183       3.13746   0.00001   0.00036  -0.00126  -0.00090   3.13656
   D184      -0.00089  -0.00001   0.00011  -0.00046  -0.00035  -0.00125
   D185      -0.00042   0.00002  -0.00015   0.00071   0.00056   0.00014
   D186       3.13794   0.00003   0.00010  -0.00009   0.00001   3.13795
   D187      -3.13854  -0.00001  -0.00023   0.00079   0.00056  -3.13798
   D188      -0.00018   0.00001   0.00002  -0.00001   0.00001  -0.00017
   D189      -3.14025  -0.00012   0.00061  -0.00325  -0.00265   3.14028
   D190      -0.00189  -0.00003   0.00058  -0.00232  -0.00174  -0.00363
   D191      -0.00972  -0.00004   0.00128  -0.00490  -0.00362  -0.01334
   D192       3.12865   0.00005   0.00125  -0.00396  -0.00271   3.12594
   D193       3.14012   0.00011  -0.00064   0.00330   0.00266  -3.14041
   D194       0.00175   0.00002  -0.00061   0.00236   0.00176   0.00351
   D195       0.01153   0.00000  -0.00148   0.00539   0.00391   0.01544
   D196      -3.12684  -0.00009  -0.00145   0.00445   0.00300  -3.12383
         Item               Value     Threshold  Converged?
 Maximum Force            0.056029     0.000450     NO 
 RMS     Force            0.005636     0.000300     NO 
 Maximum Displacement     1.164823     0.001800     NO 
 RMS     Displacement     0.199173     0.001200     NO 
 Predicted change in Energy=-1.552508D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        3.433332    0.078731   -0.634030
      2         15           0       -0.170771   -3.330927   -1.768747
      3          8           0       -0.243118   -2.304288   -0.545166
      4          8           0       -3.667599   -0.200835    1.761529
      5          8           0       -6.118173    1.285886    3.117125
      6          8           0        4.637234   -0.633955   -0.811139
      7          8           0        2.695201    0.342920   -1.817787
      8          8           0        1.395696   -3.573135   -1.964130
      9          8           0       -0.656674   -4.707219   -1.122835
     10          8           0       -3.855287   -1.022915   -0.364067
     11          8           0       -0.800740   -3.019197   -3.043512
     12          7           0        2.446641   -0.730168    0.425952
     13          7           0       -1.875836    0.057161    0.347001
     14          7           0        4.732179    5.230920    1.920143
     15          6           0        0.150998   -0.954636   -0.768284
     16          6           0       -1.134884   -0.047038   -0.892272
     17          6           0        1.022959   -0.484431    0.441464
     18          6           0        2.982679   -1.324241    1.628209
     19          6           0       -0.720786    1.328288   -1.475690
     20          6           0        2.714893   -2.821486    1.868562
     21          6           0       -1.868423    2.014715   -2.132181
     22          6           0       -5.023317   -0.611434    2.093764
     23          6           0        3.772714    1.519925    0.120924
     24          6           0        3.621121   -3.672522    1.007320
     25          6           0        2.978905   -3.125069    3.333084
     26          6           0       -5.043768   -0.802586    3.633641
     27          6           0       -3.156149   -0.434850    0.480711
     28          6           0       -6.004478    0.567538    1.873639
     29          6           0       -5.419572    0.584154    4.169155
     30          6           0       -2.153918    1.772594   -3.482723
     31          6           0       -2.660414    2.923813   -1.419107
     32          6           0        4.910094    1.673034    0.940111
     33          6           0        2.983832    2.669547   -0.088140
     34          6           0       -3.216099    2.426159   -4.106167
     35          6           0       -3.721937    3.577140   -2.043882
     36          6           0        5.236819    2.874779    1.537724
     37          6           0        3.279589    3.887158    0.493081
     38          6           0       -4.002230    3.329921   -3.388892
     39          6           0        4.423191    4.026016    1.331874
     40          1           0        0.713857   -0.882151   -1.746134
     41          1           0       -1.807668   -0.532410   -1.673592
     42          1           0        0.578672   -0.948421    1.367108
     43          1           0        0.882074    0.639458    0.509926
     44          1           0        4.107345   -1.184063    1.623434
     45          1           0        2.565850   -0.752861    2.512097
     46          1           0       -0.307362    1.992628   -0.672533
     47          1           0        0.104235    1.155479   -2.223420
     48          1           0        1.636006   -3.038337    1.639589
     49          1           0       -1.448484    0.494409    1.129917
     50          1           0       -5.300813   -1.527197    1.510561
     51          1           0        3.521165   -3.408188   -0.070204
     52          1           0        3.374847   -4.752403    1.139994
     53          1           0        4.688195   -3.517903    1.296509
     54          1           0        2.317306   -2.516998    3.993443
     55          1           0        2.784592   -4.204429    3.538038
     56          1           0        4.040167   -2.904614    3.596300
     57          1           0       -4.073627   -1.175115    4.031871
     58          1           0       -5.848002   -1.543455    3.880114
     59          1           0       -7.026161    0.180949    1.619652
     60          1           0       -5.646600    1.286310    1.094933
     61          1           0       -6.109900    0.549379    5.048602
     62          1           0       -4.503269    1.184393    4.413867
     63          1           0       -1.538074    1.056311   -4.047986
     64          1           0       -2.443650    3.118672   -0.358757
     65          1           0        5.570853    0.796729    1.087381
     66          1           0        2.110865    2.591433   -0.766127
     67          1           0       -3.435393    2.224021   -5.164884
     68          1           0       -4.340109    4.285456   -1.473490
     69          1           0        6.135777    2.948419    2.167161
     70          1           0        2.638076    4.759117    0.298255
     71          1           0       -4.841355    3.842512   -3.880519
     72          1           0        1.695407   -4.045044   -2.734385
     73          1           0       -0.800656   -5.438910   -1.717607
     74          1           0        4.169437    6.028905    1.753479
     75          1           0        5.540529    5.319726    2.485697
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0867952      0.0551873      0.0488345
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2655.9576067274 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.664989782172     A.U. after   14 cycles
             Convg  =    0.9716D-08             -V/T =  0.9987
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.004892072    0.007431158    0.004365193
      2       15           0.003097094   -0.000038305    0.003269515
      3        8           0.003491163   -0.008486067   -0.001135947
      4        8          -0.004916392    0.001781433    0.003633443
      5        8           0.003752180    0.008052090    0.003458119
      6        8           0.001172915    0.001886084   -0.001940794
      7        8          -0.002144651   -0.000002274   -0.002776077
      8        8          -0.001099110    0.002444656   -0.004270358
      9        8           0.003399625   -0.001911694   -0.000649913
     10        8           0.004206776   -0.000575222   -0.010113292
     11        8           0.001787347    0.002399248   -0.004276558
     12        7          -0.005913271   -0.005780960    0.002677376
     13        7          -0.000448949   -0.000639341    0.004935307
     14        7          -0.002995584    0.005501955    0.004221859
     15        6           0.002869230    0.000514073   -0.003852518
     16        6          -0.000129638    0.003244530   -0.001886451
     17        6          -0.001672595   -0.001008056    0.004427700
     18        6           0.002004196   -0.001078162    0.000229018
     19        6          -0.001107168    0.003591245   -0.001679315
     20        6           0.002132874   -0.003740857   -0.000986934
     21        6          -0.000224106   -0.000256093    0.000754392
     22        6           0.010962889   -0.007252147    0.001545882
     23        6           0.003129264   -0.008284784   -0.008479539
     24        6          -0.000588723   -0.000030342    0.000139933
     25        6          -0.001793614   -0.000474006    0.000851123
     26        6          -0.003810572   -0.009001428    0.008257774
     27        6          -0.012686682    0.003369063   -0.006284997
     28        6           0.007408358    0.007414958   -0.006276455
     29        6          -0.001528332   -0.001249294    0.011306210
     30        6           0.000092868    0.000583125   -0.001295058
     31        6           0.000902665    0.000662187    0.000919324
     32        6          -0.004496529    0.001461495    0.003485528
     33        6           0.000822614    0.005190053    0.002350449
     34        6           0.000016221   -0.000187374   -0.001507441
     35        6           0.000250872    0.000461715    0.001554363
     36        6          -0.000926797   -0.002400383   -0.000481277
     37        6           0.002320587   -0.000025512   -0.001385146
     38        6           0.001419509    0.001332658   -0.000464400
     39        6           0.002038102   -0.004214303   -0.003625019
     40        1           0.000043178    0.001930437   -0.002151798
     41        1          -0.000013630    0.000439710   -0.003924969
     42        1          -0.001529253    0.001061914    0.000972971
     43        1          -0.000791052    0.000846704    0.000703651
     44        1          -0.001795491   -0.001622742    0.000911634
     45        1           0.001275822    0.001109369   -0.000456087
     46        1           0.000900336    0.000698906   -0.000818470
     47        1          -0.000883947    0.000042735   -0.000768309
     48        1          -0.000152057    0.001074239    0.001789115
     49        1          -0.000958410    0.000391463    0.002151501
     50        1           0.001767314   -0.002339650   -0.002178471
     51        1          -0.002353811   -0.001219664    0.001631604
     52        1          -0.000663798    0.000432827    0.000327724
     53        1           0.001161935    0.000349448   -0.000429912
     54        1          -0.000700814   -0.000495911   -0.000411059
     55        1          -0.000297873    0.000585814    0.000381013
     56        1           0.000875573   -0.000341062   -0.000072755
     57        1           0.000724172   -0.002468203    0.000463374
     58        1           0.002265892   -0.000376454    0.000215718
     59        1           0.001653740   -0.000636660    0.000035987
     60        1           0.000377930    0.001199784   -0.002223410
     61        1           0.000037212   -0.000276580    0.002001825
     62        1          -0.001949351    0.000600206   -0.000020701
     63        1          -0.000168158   -0.000042464    0.000328004
     64        1          -0.000163808   -0.000168145   -0.000298597
     65        1          -0.000331753   -0.000626082   -0.000551366
     66        1           0.000312062    0.000371419   -0.001089136
     67        1          -0.000020400   -0.000065788   -0.000043991
     68        1          -0.000015135   -0.000044927    0.000041471
     69        1           0.000055422    0.000505419    0.000228822
     70        1          -0.000425059    0.000163561    0.000341238
     71        1           0.000033782   -0.000024582    0.000013688
     72        1          -0.001294295   -0.002564582    0.000663981
     73        1          -0.001402976   -0.002348253   -0.000134452
     74        1           0.001105074    0.002981692    0.001165587
     75        1          -0.002580936    0.000190980    0.002189558
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012686682 RMS     0.003037503

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.033050289 RMS     0.004002694
 Search for a local minimum.
 Step number   5 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    4
 DE=  1.64D-04 DEPred=-1.55D-02 R=-1.06D-02
 Trust test=-1.06D-02 RLast= 5.99D-01 DXMaxT set to 4.24D-01
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.61537.
 Iteration  1 RMS(Cart)=  0.11851013 RMS(Int)=  0.00359921
 Iteration  2 RMS(Cart)=  0.00910722 RMS(Int)=  0.00003494
 Iteration  3 RMS(Cart)=  0.00003394 RMS(Int)=  0.00003290
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003290
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66489   0.00123   0.00921   0.00000   0.00921   2.67410
    R2        2.68309  -0.00075   0.00555   0.00000   0.00555   2.68864
    R3        3.13458  -0.01183  -0.00992   0.00000  -0.00992   3.12466
    R4        3.14069  -0.00012   0.00749   0.00000   0.00749   3.14817
    R5        3.02142  -0.00608  -0.00121   0.00000  -0.00121   3.02021
    R6        3.01804  -0.00320  -0.00295   0.00000  -0.00295   3.01509
    R7        3.01616  -0.00449  -0.00582   0.00000  -0.00582   3.01034
    R8        2.75087  -0.00516  -0.00879   0.00000  -0.00879   2.74208
    R9        2.69024  -0.01326  -0.00809   0.00000  -0.00809   2.68215
   R10        2.74950  -0.02573  -0.01537   0.00000  -0.01537   2.73412
   R11        2.64348  -0.02443  -0.00768   0.00000  -0.00768   2.63581
   R12        2.72226  -0.01031  -0.00583   0.00000  -0.00584   2.71642
   R13        2.73014  -0.01086  -0.00893   0.00000  -0.00895   2.72119
   R14        1.79854  -0.00032  -0.00226   0.00000  -0.00226   1.79627
   R15        1.80254  -0.00098  -0.00286   0.00000  -0.00286   1.79968
   R16        2.35137  -0.01024  -0.00303   0.00000  -0.00303   2.34834
   R17        2.73031  -0.01360  -0.00454   0.00000  -0.00454   2.72577
   R18        2.72912  -0.00648  -0.00366   0.00000  -0.00366   2.72546
   R19        2.73565  -0.01298  -0.00822   0.00000  -0.00822   2.72743
   R20        2.60423  -0.00870  -0.00530   0.00000  -0.00530   2.59893
   R21        1.87719  -0.00236  -0.00346   0.00000  -0.00346   1.87373
   R22        2.60023  -0.01235  -0.00738   0.00000  -0.00738   2.59285
   R23        1.87191  -0.00326  -0.00518   0.00000  -0.00518   1.86673
   R24        1.87185  -0.00326  -0.00518   0.00000  -0.00518   1.86667
   R25        2.98349  -0.01141  -0.00647   0.00000  -0.00647   2.97703
   R26        2.95481  -0.02012  -0.01554   0.00000  -0.01554   2.93927
   R27        2.13652  -0.00234   0.00172   0.00000   0.00172   2.13824
   R28        2.92961  -0.00622  -0.00524   0.00000  -0.00524   2.92437
   R29        2.15353  -0.00275  -0.00049   0.00000  -0.00049   2.15304
   R30        2.12919   0.00053   0.00199   0.00000   0.00199   2.13118
   R31        2.14437  -0.00103   0.00060   0.00000   0.00060   2.14497
   R32        2.90994  -0.00270  -0.00605   0.00000  -0.00605   2.90390
   R33        2.14177  -0.00168   0.00068   0.00000   0.00068   2.14245
   R34        2.13922  -0.00023   0.00110   0.00000   0.00110   2.14032
   R35        2.81514  -0.00300  -0.00283   0.00000  -0.00283   2.81231
   R36        2.11896   0.00087   0.00332   0.00000   0.00332   2.12228
   R37        2.12930  -0.00116   0.00215   0.00000   0.00215   2.13144
   R38        2.85796  -0.00014   0.00062   0.00000   0.00062   2.85857
   R39        2.87008  -0.00140  -0.00227   0.00000  -0.00227   2.86781
   R40        2.12411   0.00048   0.00595   0.00000   0.00595   2.13006
   R41        2.64838  -0.00170  -0.00105   0.00000  -0.00105   2.64733
   R42        2.64709  -0.00179  -0.00075   0.00000  -0.00075   2.64634
   R43        2.93254  -0.01628  -0.01422   0.00000  -0.01420   2.91834
   R44        2.92823  -0.01227  -0.00929   0.00000  -0.00928   2.91895
   R45        2.11763  -0.00361   0.00022   0.00000   0.00022   2.11785
   R46        2.66454  -0.00670  -0.00685   0.00000  -0.00686   2.65768
   R47        2.66423  -0.00674  -0.00652   0.00000  -0.00652   2.65770
   R48        2.10509   0.00231   0.00336   0.00000   0.00336   2.10846
   R49        2.10804   0.00066   0.00259   0.00000   0.00259   2.11063
   R50        2.10955   0.00123   0.00246   0.00000   0.00246   2.11200
   R51        2.10731   0.00086   0.00289   0.00000   0.00289   2.11019
   R52        2.10836   0.00067   0.00210   0.00000   0.00210   2.11047
   R53        2.10784   0.00089   0.00251   0.00000   0.00251   2.11034
   R54        2.89754  -0.00890  -0.00493   0.00000  -0.00493   2.89261
   R55        2.10307  -0.00069   0.00009   0.00000   0.00009   2.10315
   R56        2.11820  -0.00200  -0.00068   0.00000  -0.00068   2.11753
   R57        2.11936  -0.00169   0.00021   0.00000   0.00021   2.11957
   R58        2.11370  -0.00196  -0.00115   0.00000  -0.00115   2.11255
   R59        2.11378  -0.00168  -0.00062   0.00000  -0.00062   2.11316
   R60        2.12103  -0.00194   0.00022   0.00000   0.00022   2.12125
   R61        2.63483  -0.00120  -0.00040   0.00000  -0.00040   2.63444
   R62        2.08029   0.00014   0.00063   0.00000   0.00063   2.08092
   R63        2.63480  -0.00107  -0.00044   0.00000  -0.00044   2.63436
   R64        2.07810   0.00022   0.00094   0.00000   0.00094   2.07904
   R65        2.61034  -0.00198   0.00071   0.00000   0.00071   2.61105
   R66        2.09257  -0.00078  -0.00051   0.00000  -0.00051   2.09206
   R67        2.61019  -0.00206   0.00068   0.00000   0.00068   2.61088
   R68        2.09397  -0.00090  -0.00063   0.00000  -0.00063   2.09334
   R69        2.63837  -0.00174  -0.00152   0.00000  -0.00152   2.63684
   R70        2.07855  -0.00003   0.00087   0.00000   0.00087   2.07943
   R71        2.63800  -0.00172  -0.00146   0.00000  -0.00146   2.63654
   R72        2.07801   0.00000   0.00099   0.00000   0.00099   2.07900
   R73        2.69225  -0.00294  -0.00045   0.00000  -0.00045   2.69181
   R74        2.07847   0.00002   0.00034   0.00000   0.00034   2.07882
   R75        2.69290  -0.00312  -0.00057   0.00000  -0.00056   2.69233
   R76        2.07853   0.00004   0.00036   0.00000   0.00036   2.07889
   R77        2.07748  -0.00001   0.00118   0.00000   0.00118   2.07866
    A1        2.01878   0.00220   0.01363   0.00000   0.01363   2.03241
    A2        1.91944   0.00062   0.00028   0.00000   0.00029   1.91973
    A3        1.89754   0.00179  -0.00320   0.00000  -0.00320   1.89434
    A4        1.89049  -0.00090  -0.00314   0.00000  -0.00312   1.88737
    A5        1.90025   0.00076  -0.00559   0.00000  -0.00557   1.89468
    A6        1.82768  -0.00523  -0.00385   0.00000  -0.00383   1.82384
    A7        1.80841  -0.00120  -0.01388   0.00000  -0.01387   1.79454
    A8        1.80309  -0.00009   0.00255   0.00000   0.00256   1.80565
    A9        2.10956  -0.00099  -0.00614   0.00000  -0.00614   2.10342
   A10        1.78988   0.00058  -0.00304   0.00000  -0.00303   1.78685
   A11        1.92816   0.00169   0.01263   0.00000   0.01265   1.94081
   A12        1.99029   0.00008   0.00610   0.00000   0.00611   1.99640
   A13        2.06721  -0.00613  -0.00033   0.00000  -0.00033   2.06689
   A14        2.09733  -0.03305  -0.02791   0.00000  -0.02791   2.06942
   A15        1.92644  -0.00246  -0.00427   0.00000  -0.00424   1.92221
   A16        2.07496  -0.00288  -0.00518   0.00000  -0.00518   2.06979
   A17        2.04324  -0.00234  -0.00492   0.00000  -0.00492   2.03832
   A18        2.10605  -0.00380  -0.01929   0.00000  -0.01923   2.08682
   A19        2.10806  -0.00024  -0.00844   0.00000  -0.00834   2.09972
   A20        2.01171   0.00482   0.01521   0.00000   0.01541   2.02712
   A21        2.13279  -0.00250   0.00321   0.00000   0.00321   2.13600
   A22        2.07852   0.00095  -0.00349   0.00000  -0.00349   2.07503
   A23        2.07186   0.00155   0.00028   0.00000   0.00028   2.07215
   A24        2.10124  -0.00056  -0.00130   0.00000  -0.00129   2.09995
   A25        2.10118  -0.00056  -0.00131   0.00000  -0.00130   2.09988
   A26        2.07996   0.00110   0.00289   0.00000   0.00290   2.08286
   A27        1.90904   0.00351   0.02212   0.00000   0.02207   1.93111
   A28        1.89465  -0.00566  -0.02298   0.00000  -0.02286   1.87179
   A29        1.91151   0.00072  -0.00454   0.00000  -0.00429   1.90722
   A30        1.91993   0.00224   0.01000   0.00000   0.00992   1.92984
   A31        1.87622   0.00014   0.00712   0.00000   0.00711   1.88333
   A32        1.95223  -0.00074  -0.01139   0.00000  -0.01128   1.94095
   A33        1.97254   0.00055  -0.00275   0.00000  -0.00274   1.96980
   A34        1.97689   0.00107   0.00240   0.00000   0.00241   1.97930
   A35        1.89169  -0.00168  -0.00533   0.00000  -0.00532   1.88636
   A36        1.89863  -0.00328  -0.00630   0.00000  -0.00631   1.89232
   A37        1.86485   0.00148   0.00450   0.00000   0.00449   1.86935
   A38        1.85202   0.00205   0.00841   0.00000   0.00840   1.86042
   A39        2.08294  -0.02339  -0.04211   0.00000  -0.04212   2.04082
   A40        1.90427   0.00818   0.01025   0.00000   0.01037   1.91464
   A41        1.86653   0.00728   0.01103   0.00000   0.01096   1.87749
   A42        1.86699   0.00492   0.00547   0.00000   0.00555   1.87254
   A43        1.84968   0.00630   0.01658   0.00000   0.01654   1.86622
   A44        1.88530  -0.00216   0.00141   0.00000   0.00152   1.88681
   A45        2.05483  -0.01181  -0.01713   0.00000  -0.01712   2.03772
   A46        1.89013   0.00105  -0.00458   0.00000  -0.00453   1.88559
   A47        1.88147   0.00563   0.01282   0.00000   0.01280   1.89427
   A48        1.86866   0.00515   0.00312   0.00000   0.00319   1.87185
   A49        1.88059   0.00211   0.00415   0.00000   0.00412   1.88471
   A50        1.88205  -0.00165   0.00270   0.00000   0.00271   1.88475
   A51        1.94856  -0.00027   0.00038   0.00000   0.00039   1.94895
   A52        1.93322  -0.00041   0.00310   0.00000   0.00310   1.93631
   A53        1.88520  -0.00017  -0.00189   0.00000  -0.00189   1.88331
   A54        1.90359   0.00092   0.00048   0.00000   0.00049   1.90408
   A55        1.92016  -0.00006  -0.00003   0.00000  -0.00003   1.92013
   A56        1.87153  -0.00001  -0.00218   0.00000  -0.00218   1.86935
   A57        1.93269  -0.00058   0.00624   0.00000   0.00626   1.93895
   A58        1.89087  -0.00025   0.00133   0.00000   0.00136   1.89223
   A59        1.89938   0.00078   0.00194   0.00000   0.00193   1.90131
   A60        1.90973   0.00242   0.00699   0.00000   0.00701   1.91674
   A61        1.92899  -0.00191  -0.01387   0.00000  -0.01388   1.91510
   A62        1.90151  -0.00043  -0.00261   0.00000  -0.00262   1.89889
   A63        2.09671  -0.00046  -0.00016   0.00000  -0.00016   2.09655
   A64        2.10630  -0.00046  -0.00104   0.00000  -0.00104   2.10526
   A65        2.08003   0.00093   0.00123   0.00000   0.00123   2.08125
   A66        1.84796  -0.00032   0.00245   0.00000   0.00242   1.85038
   A67        1.92074  -0.00081  -0.00087   0.00000  -0.00088   1.91986
   A68        1.92039  -0.00030   0.00160   0.00000   0.00162   1.92201
   A69        1.79911   0.00132  -0.00356   0.00000  -0.00349   1.79562
   A70        1.99600  -0.00019  -0.00141   0.00000  -0.00142   1.99457
   A71        1.97256   0.00030   0.00154   0.00000   0.00151   1.97407
   A72        2.12092  -0.00147  -0.00442   0.00000  -0.00441   2.11651
   A73        2.12407  -0.00252  -0.00537   0.00000  -0.00536   2.11871
   A74        2.03640   0.00401   0.01020   0.00000   0.01020   2.04660
   A75        1.94286  -0.00210  -0.00210   0.00000  -0.00210   1.94077
   A76        1.92274  -0.00010  -0.00304   0.00000  -0.00303   1.91970
   A77        1.92550   0.00065   0.00151   0.00000   0.00151   1.92701
   A78        1.90175   0.00025  -0.00270   0.00000  -0.00269   1.89906
   A79        1.87914   0.00128   0.00484   0.00000   0.00484   1.88399
   A80        1.89052   0.00009   0.00166   0.00000   0.00166   1.89218
   A81        1.93788  -0.00045  -0.00220   0.00000  -0.00220   1.93568
   A82        1.91797  -0.00037  -0.00106   0.00000  -0.00106   1.91691
   A83        1.93204  -0.00016   0.00068   0.00000   0.00068   1.93272
   A84        1.89169   0.00034   0.00136   0.00000   0.00136   1.89305
   A85        1.89333   0.00032   0.00004   0.00000   0.00004   1.89337
   A86        1.88974   0.00037   0.00129   0.00000   0.00129   1.89103
   A87        1.81150  -0.00093  -0.00494   0.00000  -0.00487   1.80664
   A88        1.96581  -0.00002   0.00562   0.00000   0.00559   1.97140
   A89        1.88501   0.00030  -0.00034   0.00000  -0.00035   1.88466
   A90        1.97297  -0.00007  -0.00092   0.00000  -0.00096   1.97201
   A91        1.92317   0.00052  -0.00203   0.00000  -0.00203   1.92114
   A92        1.90236   0.00020   0.00223   0.00000   0.00224   1.90460
   A93        2.08893  -0.00468  -0.00293   0.00000  -0.00293   2.08600
   A94        1.94850   0.00029  -0.00150   0.00000  -0.00149   1.94700
   A95        2.24576   0.00440   0.00442   0.00000   0.00442   2.25018
   A96        1.88258   0.00109  -0.00136   0.00000  -0.00129   1.88129
   A97        1.87075  -0.00011   0.00104   0.00000   0.00101   1.87176
   A98        1.88153  -0.00108  -0.00232   0.00000  -0.00233   1.87920
   A99        1.92488  -0.00031  -0.00089   0.00000  -0.00089   1.92399
   A100       1.96626   0.00005   0.00401   0.00000   0.00399   1.97024
   A101       1.93405   0.00035  -0.00068   0.00000  -0.00067   1.93338
   A102       1.87914   0.00130  -0.00100   0.00000  -0.00096   1.87818
   A103       1.86418  -0.00043   0.00302   0.00000   0.00300   1.86718
   A104       1.86897  -0.00078  -0.00056   0.00000  -0.00057   1.86840
   A105       1.97984  -0.00068   0.00013   0.00000   0.00011   1.97996
   A106       1.93876   0.00035   0.00021   0.00000   0.00020   1.93896
   A107       1.92734   0.00023  -0.00170   0.00000  -0.00169   1.92565
   A108       2.10029  -0.00057  -0.00087   0.00000  -0.00087   2.09942
   A109       2.08665   0.00064   0.00232   0.00000   0.00232   2.08897
   A110       2.09622  -0.00007  -0.00144   0.00000  -0.00144   2.09477
   A111       2.10186  -0.00066  -0.00103   0.00000  -0.00103   2.10084
   A112       2.08794   0.00066   0.00201   0.00000   0.00201   2.08995
   A113       2.09337   0.00001  -0.00098   0.00000  -0.00098   2.09240
   A114       2.13722  -0.00151  -0.00495   0.00000  -0.00495   2.13227
   A115       2.06311   0.00109   0.00569   0.00000   0.00570   2.06881
   A116       2.08265   0.00042  -0.00071   0.00000  -0.00070   2.08195
   A117       2.13721  -0.00133  -0.00489   0.00000  -0.00489   2.13231
   A118       2.06471   0.00079   0.00593   0.00000   0.00594   2.07064
   A119       2.08093   0.00055  -0.00098   0.00000  -0.00098   2.07996
   A120       2.09746  -0.00003  -0.00006   0.00000  -0.00006   2.09741
   A121       2.08993   0.00009   0.00042   0.00000   0.00042   2.09035
   A122       2.09578  -0.00006  -0.00036   0.00000  -0.00036   2.09542
   A123       2.09628   0.00002   0.00004   0.00000   0.00004   2.09631
   A124       2.09139   0.00005   0.00019   0.00000   0.00019   2.09157
   A125       2.09552  -0.00007  -0.00023   0.00000  -0.00023   2.09529
   A126       2.10066  -0.00136  -0.00171   0.00000  -0.00171   2.09896
   A127       2.09342   0.00010  -0.00221   0.00000  -0.00221   2.09121
   A128       2.08904   0.00126   0.00393   0.00000   0.00393   2.09297
   A129       2.10066  -0.00146  -0.00181   0.00000  -0.00181   2.09886
   A130       2.09372   0.00014  -0.00224   0.00000  -0.00224   2.09148
   A131       2.08871   0.00132   0.00405   0.00000   0.00405   2.09277
   A132       2.09044   0.00031   0.00069   0.00000   0.00069   2.09113
   A133       2.09654  -0.00017  -0.00037   0.00000  -0.00037   2.09617
   A134       2.09620  -0.00015  -0.00032   0.00000  -0.00032   2.09588
   A135       2.11482  -0.00082  -0.00162   0.00000  -0.00162   2.11320
   A136       2.11436  -0.00084  -0.00159   0.00000  -0.00159   2.11277
   A137       2.05400   0.00166   0.00320   0.00000   0.00321   2.05721
    D1       -2.77362   0.00042  -0.00857   0.00000  -0.00869  -2.78231
    D2        0.74222  -0.00304   0.02375   0.00000   0.02388   0.76609
    D3       -0.55204   0.00300   0.00674   0.00000   0.00661  -0.54543
    D4        2.96379  -0.00047   0.03906   0.00000   0.03918   3.00298
    D5        1.47359   0.00086  -0.00292   0.00000  -0.00305   1.47055
    D6       -1.29375  -0.00261   0.02940   0.00000   0.02952  -1.26423
    D7       -0.44540   0.00181   0.00181   0.00000   0.00180  -0.44360
    D8        2.62971   0.00234   0.01061   0.00000   0.01063   2.64033
    D9       -2.65872  -0.00268  -0.00933   0.00000  -0.00935  -2.66807
   D10        0.41639  -0.00215  -0.00052   0.00000  -0.00052   0.41587
   D11        1.60561   0.00066  -0.00134   0.00000  -0.00134   1.60426
   D12       -1.60247   0.00119   0.00747   0.00000   0.00748  -1.59498
   D13        1.26284   0.00065  -0.00564   0.00000  -0.00566   1.25718
   D14        3.12481   0.00086  -0.01251   0.00000  -0.01252   3.11230
   D15       -0.90729   0.00012  -0.00634   0.00000  -0.00632  -0.91361
   D16       -2.96855   0.00153  -0.02003   0.00000  -0.02006  -2.98861
   D17        1.44272   0.00180  -0.01764   0.00000  -0.01764   1.42508
   D18       -0.68497   0.00053  -0.02944   0.00000  -0.02941  -0.71438
   D19        3.00222  -0.00124   0.02725   0.00000   0.02725   3.02947
   D20       -1.40498  -0.00237   0.01219   0.00000   0.01220  -1.39278
   D21        0.67985   0.00008   0.02869   0.00000   0.02870   0.70855
   D22        1.79923   0.00364   0.00302   0.00000   0.00297   1.80219
   D23       -2.38888   0.00504   0.01393   0.00000   0.01402  -2.37487
   D24       -0.25285   0.00099  -0.01619   0.00000  -0.01623  -0.26907
   D25        2.70987  -0.00098   0.00026   0.00000   0.00022   2.71009
   D26       -1.64033   0.00003  -0.00302   0.00000  -0.00299  -1.64331
   D27        0.54445  -0.00036  -0.00054   0.00000  -0.00054   0.54391
   D28       -0.02827  -0.00060   0.00334   0.00000   0.00334  -0.02493
   D29        3.11125   0.00005   0.00574   0.00000   0.00575   3.11700
   D30       -0.11828   0.00080  -0.01295   0.00000  -0.01297  -0.13125
   D31        1.95431   0.00095  -0.01415   0.00000  -0.01416   1.94016
   D32       -2.24603   0.00073  -0.01563   0.00000  -0.01565  -2.26168
   D33       -0.18795  -0.00013  -0.00402   0.00000  -0.00403  -0.19198
   D34       -2.32003   0.00020  -0.00532   0.00000  -0.00533  -2.32537
   D35        1.89819   0.00056  -0.00461   0.00000  -0.00461   1.89358
   D36        1.20814   0.00004   0.08323   0.00000   0.08320   1.29134
   D37       -2.92295  -0.00410   0.06755   0.00000   0.06755  -2.85541
   D38       -0.88788   0.00150   0.08093   0.00000   0.08088  -0.80700
   D39       -2.28812   0.00241   0.04744   0.00000   0.04747  -2.24065
   D40       -0.13603  -0.00173   0.03176   0.00000   0.03182  -0.10421
   D41        1.89905   0.00387   0.04514   0.00000   0.04515   1.94420
   D42       -2.18652   0.00029  -0.07814   0.00000  -0.07802  -2.26453
   D43       -0.06528  -0.00037  -0.08940   0.00000  -0.08934  -0.15462
   D44        1.96662   0.00121  -0.08182   0.00000  -0.08175   1.88487
   D45        1.31018  -0.00130  -0.03961   0.00000  -0.03966   1.27052
   D46       -2.85176  -0.00196  -0.05088   0.00000  -0.05098  -2.90275
   D47       -0.81987  -0.00038  -0.04330   0.00000  -0.04339  -0.86326
   D48       -2.01608  -0.00077  -0.01355   0.00000  -0.01354  -2.02963
   D49        2.09769   0.00237  -0.00474   0.00000  -0.00474   2.09295
   D50        0.04747   0.00029  -0.01310   0.00000  -0.01311   0.03436
   D51        1.12145  -0.00126  -0.00826   0.00000  -0.00825   1.11320
   D52       -1.04796   0.00189   0.00055   0.00000   0.00055  -1.04740
   D53       -3.09818  -0.00019  -0.00782   0.00000  -0.00782  -3.10600
   D54       -3.12825  -0.00052  -0.00468   0.00000  -0.00468  -3.13293
   D55        0.01104   0.00019  -0.00200   0.00000  -0.00200   0.00904
   D56        0.01739  -0.00004  -0.00996   0.00000  -0.00996   0.00743
   D57       -3.12652   0.00067  -0.00727   0.00000  -0.00727  -3.13379
   D58        3.11844  -0.00015   0.00440   0.00000   0.00441   3.12285
   D59       -0.02075  -0.00028   0.00497   0.00000   0.00497  -0.01577
   D60        0.02036   0.00028  -0.00490   0.00000  -0.00490   0.01547
   D61       -3.11883   0.00015  -0.00433   0.00000  -0.00433  -3.12316
   D62        1.17170  -0.00232  -0.02996   0.00000  -0.02996   1.14174
   D63       -2.89989  -0.00308  -0.03370   0.00000  -0.03371  -2.93360
   D64       -0.90743  -0.00153  -0.02472   0.00000  -0.02473  -0.93216
   D65       -0.90780   0.00111  -0.02170   0.00000  -0.02167  -0.92947
   D66        1.30379   0.00034  -0.02544   0.00000  -0.02542   1.27837
   D67       -2.98693   0.00189  -0.01646   0.00000  -0.01644  -3.00337
   D68       -3.03738   0.00057  -0.01834   0.00000  -0.01835  -3.05573
   D69       -0.82579  -0.00019  -0.02208   0.00000  -0.02210  -0.84789
   D70        1.16667   0.00135  -0.01311   0.00000  -0.01312   1.15355
   D71        1.51909  -0.00221  -0.03818   0.00000  -0.03830   1.48079
   D72       -0.65113  -0.00019  -0.02612   0.00000  -0.02618  -0.67731
   D73       -2.65957  -0.00294  -0.03849   0.00000  -0.03852  -2.69809
   D74       -2.67582  -0.00005  -0.01962   0.00000  -0.01966  -2.69547
   D75        1.43715   0.00197  -0.00756   0.00000  -0.00754   1.42961
   D76       -0.57129  -0.00078  -0.01993   0.00000  -0.01988  -0.59117
   D77       -0.59202   0.00114  -0.01149   0.00000  -0.01148  -0.60349
   D78       -2.76224   0.00317   0.00057   0.00000   0.00064  -2.76160
   D79        1.51251   0.00042  -0.01180   0.00000  -0.01170   1.50081
   D80       -1.33929  -0.00061   0.00310   0.00000   0.00310  -1.33619
   D81        0.78580   0.00010   0.00617   0.00000   0.00617   0.79198
   D82        2.83058  -0.00025   0.00414   0.00000   0.00415   2.83473
   D83        2.73480   0.00046   0.00987   0.00000   0.00987   2.74468
   D84       -1.42329   0.00117   0.01294   0.00000   0.01294  -1.41034
   D85        0.62150   0.00083   0.01091   0.00000   0.01092   0.63241
   D86        0.73397  -0.00074   0.00343   0.00000   0.00343   0.73740
   D87        2.85907  -0.00003   0.00651   0.00000   0.00650   2.86556
   D88       -1.37934  -0.00037   0.00448   0.00000   0.00447  -1.37487
   D89        1.34548  -0.00307  -0.08049   0.00000  -0.08050   1.26498
   D90       -2.84330  -0.00061  -0.06718   0.00000  -0.06718  -2.91048
   D91       -0.77818  -0.00083  -0.06846   0.00000  -0.06846  -0.84664
   D92       -0.78677  -0.00047  -0.06541   0.00000  -0.06541  -0.85218
   D93        1.30764   0.00200  -0.05209   0.00000  -0.05209   1.25554
   D94       -2.91043   0.00177  -0.05337   0.00000  -0.05337  -2.96380
   D95       -2.80721  -0.00218  -0.07225   0.00000  -0.07224  -2.87945
   D96       -0.71280   0.00028  -0.05893   0.00000  -0.05893  -0.77173
   D97        1.35233   0.00006  -0.06021   0.00000  -0.06021   1.29212
   D98       -1.53324   0.00045  -0.00600   0.00000  -0.00600  -1.53924
   D99        1.62705   0.00037  -0.00773   0.00000  -0.00773   1.61931
   D100       2.60784   0.00051  -0.01052   0.00000  -0.01052   2.59732
   D101      -0.51506   0.00043  -0.01226   0.00000  -0.01226  -0.52732
   D102       0.55962   0.00002  -0.00814   0.00000  -0.00814   0.55147
   D103      -2.56328  -0.00007  -0.00988   0.00000  -0.00988  -2.57316
   D104      -0.96680  -0.00024  -0.01172   0.00000  -0.01174  -0.97853
   D105      -3.07848   0.00090  -0.00493   0.00000  -0.00494  -3.08342
   D106       1.11831   0.00044  -0.00602   0.00000  -0.00603   1.11228
   D107      -3.04989  -0.00110  -0.02187   0.00000  -0.02186  -3.07175
   D108       1.12162   0.00004  -0.01508   0.00000  -0.01506   1.10655
   D109      -0.96478  -0.00042  -0.01616   0.00000  -0.01615  -0.98093
   D110       1.13936  -0.00091  -0.01440   0.00000  -0.01441   1.12495
   D111      -0.97232   0.00023  -0.00762   0.00000  -0.00761  -0.97993
   D112      -3.05872  -0.00024  -0.00870   0.00000  -0.00870  -3.06742
   D113       1.04130   0.00010  -0.00508   0.00000  -0.00508   1.03622
   D114       3.13396  -0.00001  -0.00547   0.00000  -0.00547   3.12848
   D115      -1.06270   0.00011  -0.00413   0.00000  -0.00412  -1.06683
   D116      -3.13317   0.00068   0.00765   0.00000   0.00765  -3.12553
   D117      -1.04052   0.00058   0.00725   0.00000   0.00725  -1.03327
   D118       1.04601   0.00069   0.00860   0.00000   0.00860   1.05460
   D119      -1.02247  -0.00045  -0.00669   0.00000  -0.00669  -1.02916
   D120       1.07019  -0.00055  -0.00709   0.00000  -0.00709   1.06310
   D121      -3.12647  -0.00044  -0.00574   0.00000  -0.00574  -3.13221
   D122      -3.12669  -0.00001  -0.00144   0.00000  -0.00144  -3.12813
   D123       0.02273  -0.00001  -0.00233   0.00000  -0.00233   0.02040
   D124      -0.00352   0.00006   0.00025   0.00000   0.00025  -0.00326
   D125      -3.13728   0.00006  -0.00064   0.00000  -0.00064  -3.13792
   D126       3.12611   0.00001   0.00156   0.00000   0.00156   3.12767
   D127      -0.01958   0.00003   0.00222   0.00000   0.00222  -0.01736
   D128       0.00304  -0.00006  -0.00015   0.00000  -0.00015   0.00289
   D129       3.14054  -0.00004   0.00051   0.00000   0.00051   3.14104
   D130       1.55759   0.00034  -0.02734   0.00000  -0.02735   1.53024
   D131      -0.58246   0.00104  -0.02610   0.00000  -0.02611  -0.60857
   D132      -2.68418   0.00061  -0.03219   0.00000  -0.03218  -2.71636
   D133      -0.45997   0.00080  -0.02581   0.00000  -0.02583  -0.48580
   D134      -2.60002   0.00151  -0.02457   0.00000  -0.02459  -2.62461
   D135       1.58144   0.00107  -0.03066   0.00000  -0.03066   1.55078
   D136      -2.60825  -0.00037  -0.02447   0.00000  -0.02448  -2.63274
   D137       1.53488   0.00033  -0.02322   0.00000  -0.02324   1.51164
   D138      -0.56684  -0.00011  -0.02932   0.00000  -0.02932  -0.59616
   D139      -1.59849  -0.00021   0.02448   0.00000   0.02447  -1.57402
   D140       2.64701  -0.00055   0.02450   0.00000   0.02449   2.67149
   D141       0.47600  -0.00081   0.02311   0.00000   0.02311   0.49911
   D142       0.36627  -0.00026   0.02517   0.00000   0.02516   0.39143
   D143      -1.67142  -0.00059   0.02519   0.00000   0.02518  -1.64624
   D144       2.44075  -0.00086   0.02381   0.00000   0.02380   2.46456
   D145       2.53007   0.00056   0.02194   0.00000   0.02194   2.55201
   D146       0.49238   0.00023   0.02196   0.00000   0.02196   0.51434
   D147      -1.67863  -0.00004   0.02057   0.00000   0.02058  -1.65805
   D148       3.09983   0.00010   0.00505   0.00000   0.00504   3.10486
   D149      -0.01994   0.00003   0.00267   0.00000   0.00266  -0.01727
   D150       0.02153  -0.00018  -0.00291   0.00000  -0.00290   0.01863
   D151      -3.09823  -0.00025  -0.00529   0.00000  -0.00527  -3.10350
   D152      -3.09983  -0.00016  -0.00510   0.00000  -0.00509  -3.10493
   D153       0.01353   0.00018  -0.00218   0.00000  -0.00218   0.01135
   D154      -0.02166   0.00016   0.00290   0.00000   0.00289  -0.01877
   D155       3.09170   0.00050   0.00582   0.00000   0.00581   3.09751
   D156       0.41079  -0.00015   0.01980   0.00000   0.01980   0.43060
   D157       2.46960  -0.00023   0.02296   0.00000   0.02296   2.49256
   D158      -1.63038  -0.00018   0.02095   0.00000   0.02095  -1.60943
   D159       2.54611  -0.00082   0.02289   0.00000   0.02290   2.56901
   D160      -1.67827  -0.00090   0.02605   0.00000   0.02606  -1.65221
   D161       0.50494  -0.00085   0.02404   0.00000   0.02404   0.52898
   D162      -1.60376  -0.00024   0.02364   0.00000   0.02363  -1.58013
   D163       0.45504  -0.00032   0.02680   0.00000   0.02679   0.48184
   D164       2.63825  -0.00026   0.02479   0.00000   0.02478   2.66303
   D165       0.00233  -0.00003  -0.00041   0.00000  -0.00041   0.00192
   D166      -3.13487  -0.00004  -0.00051   0.00000  -0.00051  -3.13538
   D167       3.13605  -0.00002   0.00050   0.00000   0.00050   3.13655
   D168      -0.00114  -0.00003   0.00040   0.00000   0.00040  -0.00074
   D169      -0.00137   0.00002   0.00020   0.00000   0.00020  -0.00117
   D170       3.13676   0.00004   0.00019   0.00000   0.00019   3.13695
   D171      -3.13885   0.00000  -0.00046   0.00000  -0.00046  -3.13932
   D172      -0.00072   0.00002  -0.00047   0.00000  -0.00047  -0.00119
   D173      -0.00936   0.00014   0.00105   0.00000   0.00105  -0.00832
   D174      -3.13890   0.00001   0.00041   0.00000   0.00041  -3.13849
   D175       3.11017   0.00022   0.00351   0.00000   0.00351   3.11368
   D176      -0.01937   0.00009   0.00287   0.00000   0.00288  -0.01649
   D177       0.00962  -0.00011  -0.00103   0.00000  -0.00103   0.00859
   D178       3.13692   0.00008  -0.00021   0.00000  -0.00021   3.13670
   D179      -3.10349  -0.00046  -0.00406   0.00000  -0.00407  -3.10756
   D180       0.02381  -0.00026  -0.00325   0.00000  -0.00325   0.02056
   D181      -0.00062  -0.00001   0.00045   0.00000   0.00045  -0.00017
   D182      -3.13843  -0.00002   0.00011   0.00000   0.00011  -3.13832
   D183       3.13656   0.00000   0.00056   0.00000   0.00056   3.13712
   D184      -0.00125  -0.00001   0.00022   0.00000   0.00022  -0.00103
   D185       0.00014   0.00001  -0.00035   0.00000  -0.00035  -0.00021
   D186       3.13795   0.00003  -0.00001   0.00000  -0.00001   3.13794
   D187      -3.13798   0.00000  -0.00034   0.00000  -0.00034  -3.13832
   D188      -0.00017   0.00001   0.00000   0.00000   0.00000  -0.00018
   D189       3.14028  -0.00013   0.00163   0.00000   0.00163  -3.14127
   D190      -0.00363  -0.00001   0.00107   0.00000   0.00107  -0.00256
   D191      -0.01334  -0.00001   0.00223   0.00000   0.00223  -0.01111
   D192       3.12594   0.00012   0.00167   0.00000   0.00167   3.12761
   D193      -3.14041   0.00012  -0.00164   0.00000  -0.00164   3.14114
   D194       0.00351   0.00000  -0.00108   0.00000  -0.00108   0.00242
   D195       0.01544  -0.00006  -0.00241   0.00000  -0.00241   0.01303
   D196      -3.12383  -0.00018  -0.00185   0.00000  -0.00185  -3.12568
         Item               Value     Threshold  Converged?
 Maximum Force            0.033050     0.000450     NO 
 RMS     Force            0.004003     0.000300     NO 
 Maximum Displacement     0.713004     0.001800     NO 
 RMS     Displacement     0.122545     0.001200     NO 
 Predicted change in Energy=-6.078322D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        3.387894    0.136240   -0.697901
      2         15           0       -0.113978   -3.348573   -1.630144
      3          8           0       -0.202858   -2.272065   -0.452200
      4          8           0       -3.675864   -0.171766    1.766517
      5          8           0       -6.132681    1.295313    3.066284
      6          8           0        4.578185   -0.584792   -0.954333
      7          8           0        2.596271    0.475796   -1.830286
      8          8           0        1.459047   -3.526058   -1.829571
      9          8           0       -0.523913   -4.712880   -0.917208
     10          8           0       -3.874204   -1.013338   -0.343040
     11          8           0       -0.780059   -3.111041   -2.897206
     12          7           0        2.436187   -0.702545    0.362644
     13          7           0       -1.894436    0.075744    0.348172
     14          7           0        4.857935    5.126686    2.055115
     15          6           0        0.141376   -0.925555   -0.740151
     16          6           0       -1.153493   -0.040035   -0.884992
     17          6           0        1.024651   -0.414296    0.433603
     18          6           0        3.017250   -1.324048    1.527202
     19          6           0       -0.746953    1.325748   -1.488435
     20          6           0        2.667174   -2.800381    1.770642
     21          6           0       -1.897070    1.997184   -2.152647
     22          6           0       -5.024148   -0.599281    2.070973
     23          6           0        3.781573    1.537179    0.113115
     24          6           0        3.368940   -3.697589    0.775263
     25          6           0        3.089961   -3.167072    3.181257
     26          6           0       -5.075387   -0.789114    3.602721
     27          6           0       -3.171138   -0.415724    0.489322
     28          6           0       -6.013090    0.563533    1.834819
     29          6           0       -5.442754    0.602603    4.123510
     30          6           0       -2.178900    1.739409   -3.500484
     31          6           0       -2.696190    2.906214   -1.448272
     32          6           0        4.951322    1.627536    0.888644
     33          6           0        2.995423    2.697384   -0.004535
     34          6           0       -3.245649    2.378652   -4.130472
     35          6           0       -3.762136    3.544654   -2.080338
     36          6           0        5.317763    2.792881    1.534249
     37          6           0        3.330079    3.879934    0.626691
     38          6           0       -4.038978    3.282095   -3.422349
     39          6           0        4.509746    3.960542    1.421497
     40          1           0        0.702102   -0.885172   -1.722121
     41          1           0       -1.823243   -0.548900   -1.653488
     42          1           0        0.596812   -0.841315    1.385696
     43          1           0        0.906666    0.714075    0.468813
     44          1           0        4.145231   -1.256796    1.435017
     45          1           0        2.705415   -0.735068    2.442987
     46          1           0       -0.331005    2.006151   -0.697670
     47          1           0        0.077594    1.142928   -2.236020
     48          1           0        1.551292   -2.931437    1.680262
     49          1           0       -1.469106    0.526645    1.122076
     50          1           0       -5.278766   -1.519291    1.483809
     51          1           0        3.130094   -3.401077   -0.273509
     52          1           0        3.055220   -4.758307    0.929904
     53          1           0        4.476955   -3.634344    0.907130
     54          1           0        2.569239   -2.525871    3.932693
     55          1           0        2.833419   -4.234103    3.388369
     56          1           0        4.191904   -3.039156    3.309630
     57          1           0       -4.119702   -1.172807    4.024721
     58          1           0       -5.896690   -1.515466    3.834018
     59          1           0       -7.030730    0.162878    1.585958
     60          1           0       -5.664814    1.277523    1.048270
     61          1           0       -6.132063    0.580566    5.003747
     62          1           0       -4.523132    1.200027    4.363141
     63          1           0       -1.557360    1.023308   -4.060372
     64          1           0       -2.482520    3.114384   -0.389306
     65          1           0        5.604957    0.737332    0.965468
     66          1           0        2.091797    2.663799   -0.644405
     67          1           0       -3.462945    2.165378   -5.187896
     68          1           0       -4.386975    4.253929   -1.517438
     69          1           0        6.242954    2.821181    2.128689
     70          1           0        2.689491    4.765892    0.504404
     71          1           0       -4.882280    3.783492   -3.919737
     72          1           0        1.769209   -4.031724   -2.572294
     73          1           0       -0.625261   -5.476329   -1.477427
     74          1           0        4.297728    5.934298    1.956429
     75          1           0        5.686442    5.174852    2.590841
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0882775      0.0553236      0.0488034
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2665.4847341129 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.668969332436     A.U. after   14 cycles
             Convg  =    0.7098D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.001178120    0.005245376    0.005275145
      2       15           0.003657323   -0.001520252   -0.002533953
      3        8          -0.002543219   -0.004997760    0.000221201
      4        8          -0.002538536    0.001444406    0.003726310
      5        8           0.001616570    0.004363072    0.001998132
      6        8          -0.001647738   -0.000428553   -0.001691682
      7        8          -0.000054178    0.001505325   -0.002022046
      8        8          -0.000818826    0.002100113   -0.002157017
      9        8           0.002504236   -0.000542001   -0.001194511
     10        8           0.002257739   -0.000091546   -0.005805509
     11        8          -0.000570894    0.000144967    0.000858378
     12        7          -0.002532374   -0.008381016   -0.002366040
     13        7           0.000607380   -0.001071493    0.002961969
     14        7          -0.002155786    0.003498222    0.002550406
     15        6           0.002733179   -0.000680423   -0.001513754
     16        6           0.000661658    0.005254611    0.000913957
     17        6          -0.000127889   -0.000674098    0.002011681
     18        6           0.001488172    0.000413735    0.001109144
     19        6           0.000573793    0.002183462   -0.001216684
     20        6           0.000470142   -0.000595007   -0.000692792
     21        6          -0.000355628   -0.000242586    0.000520871
     22        6           0.006557034   -0.004222201    0.001696846
     23        6           0.000924474   -0.003244939   -0.004130687
     24        6           0.000827347    0.000483809   -0.000874256
     25        6          -0.001277796   -0.000154073   -0.000086550
     26        6          -0.002832456   -0.005083023    0.004369052
     27        6          -0.008590437    0.002519931   -0.005174551
     28        6           0.003970241    0.004039816   -0.003333068
     29        6           0.000097762   -0.000343943    0.006072857
     30        6           0.000018974    0.000525203   -0.000527672
     31        6           0.000705834    0.000292112    0.000316730
     32        6          -0.001946075    0.000394385    0.001192412
     33        6           0.000368199    0.002031024    0.000982406
     34        6          -0.000021460   -0.000054968   -0.000424023
     35        6           0.000013109    0.000114318    0.000462578
     36        6          -0.000591780   -0.001489339   -0.000314254
     37        6           0.001504100    0.000070843   -0.000738306
     38        6           0.000370286    0.000370516   -0.000147265
     39        6           0.000894389   -0.001620074   -0.001286335
     40        1          -0.001439645    0.000630272   -0.001479495
     41        1           0.000391374   -0.000030573   -0.002984063
     42        1          -0.000409752    0.000474767    0.000894520
     43        1          -0.000903859    0.001482132    0.000773097
     44        1          -0.001730013   -0.001250622    0.000181090
     45        1           0.000785910    0.000990585    0.000630461
     46        1           0.000244804    0.001142274   -0.000068724
     47        1          -0.000834876   -0.000197335   -0.001099029
     48        1           0.000817727    0.000371886    0.001217263
     49        1          -0.000111678    0.000214561    0.000422045
     50        1           0.000852625   -0.001887463   -0.001773354
     51        1          -0.000772079   -0.000425185    0.000405211
     52        1          -0.000113827   -0.000290236    0.000111037
     53        1           0.000062366    0.000244880   -0.000151232
     54        1          -0.000149034    0.000046968    0.000214126
     55        1           0.000009019   -0.000144046    0.000084382
     56        1          -0.000063304   -0.000186356    0.000103383
     57        1           0.000746124   -0.002186299    0.000595536
     58        1           0.002090033    0.000367755   -0.000041483
     59        1           0.001335263   -0.000746292    0.000279312
     60        1           0.000584765    0.000823267   -0.001580883
     61        1          -0.000253888   -0.000222544    0.001611061
     62        1          -0.001525997    0.000726122   -0.000269153
     63        1          -0.000151736   -0.000103020   -0.000032634
     64        1          -0.000147341   -0.000086471    0.000107717
     65        1          -0.000366564   -0.000479777   -0.000279088
     66        1           0.000403400    0.000538528   -0.000676842
     67        1           0.000089359   -0.000004067   -0.000303559
     68        1           0.000147920    0.000129549    0.000246657
     69        1          -0.000134387    0.000114680    0.000141583
     70        1          -0.000048590    0.000196583    0.000109576
     71        1           0.000287141    0.000191351   -0.000074008
     72        1          -0.000304309   -0.001970970    0.001686521
     73        1          -0.002092213   -0.000818737    0.000681550
     74        1           0.000146027    0.000632055    0.000591358
     75        1          -0.000479514    0.000153828    0.000716940
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008590437 RMS     0.001926673

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.021608077 RMS     0.002224187
 Search for a local minimum.
 Step number   6 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    4    6
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00228   0.00230   0.00261   0.00360   0.00378
     Eigenvalues ---    0.00379   0.00469   0.00589   0.00655   0.00709
     Eigenvalues ---    0.00754   0.00888   0.00946   0.01038   0.01042
     Eigenvalues ---    0.01383   0.01423   0.01549   0.01554   0.01557
     Eigenvalues ---    0.01576   0.01967   0.02000   0.02041   0.02134
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02158
     Eigenvalues ---    0.02814   0.02986   0.03022   0.03187   0.03366
     Eigenvalues ---    0.03546   0.03719   0.03763   0.03880   0.04135
     Eigenvalues ---    0.04392   0.04531   0.04629   0.04846   0.04909
     Eigenvalues ---    0.05026   0.05089   0.05189   0.05394   0.05400
     Eigenvalues ---    0.05538   0.05565   0.05579   0.05596   0.05671
     Eigenvalues ---    0.05683   0.05811   0.05894   0.06003   0.06380
     Eigenvalues ---    0.06956   0.07099   0.08189   0.08397   0.09207
     Eigenvalues ---    0.09701   0.09892   0.09902   0.10129   0.10860
     Eigenvalues ---    0.11375   0.11468   0.11593   0.12161   0.12729
     Eigenvalues ---    0.13124   0.13223   0.13347   0.13437   0.13802
     Eigenvalues ---    0.15236   0.15864   0.15995   0.15998   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16007   0.16082   0.16456   0.16598   0.17165
     Eigenvalues ---    0.18877   0.19111   0.19769   0.20086   0.21094
     Eigenvalues ---    0.21403   0.21884   0.21998   0.21999   0.22000
     Eigenvalues ---    0.22027   0.22091   0.22111   0.22731   0.23066
     Eigenvalues ---    0.23143   0.23382   0.23548   0.24778   0.24957
     Eigenvalues ---    0.24957   0.24988   0.24996   0.25000   0.25032
     Eigenvalues ---    0.25496   0.27530   0.28254   0.28486   0.28989
     Eigenvalues ---    0.29048   0.29151   0.29487   0.29550   0.30465
     Eigenvalues ---    0.31424   0.31599   0.33175   0.33601   0.33881
     Eigenvalues ---    0.33947   0.33966   0.34095   0.34105   0.34130
     Eigenvalues ---    0.34180   0.34188   0.34205   0.34210   0.34210
     Eigenvalues ---    0.34224   0.34233   0.34236   0.34252   0.34272
     Eigenvalues ---    0.34365   0.34384   0.34397   0.34520   0.34536
     Eigenvalues ---    0.34674   0.35097   0.35160   0.35174   0.35183
     Eigenvalues ---    0.35206   0.35249   0.35255   0.35271   0.35278
     Eigenvalues ---    0.36195   0.38273   0.39170   0.39953   0.41402
     Eigenvalues ---    0.42060   0.42111   0.42323   0.42518   0.43225
     Eigenvalues ---    0.44717   0.45017   0.45752   0.45844   0.46077
     Eigenvalues ---    0.46468   0.46470   0.46474   0.46480   0.46486
     Eigenvalues ---    0.46487   0.47231   0.47979   0.48254   0.48415
     Eigenvalues ---    0.50676   0.51149   0.51235   0.52318   0.75080
     Eigenvalues ---    0.90923   0.93314   0.95350   1.449641000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.10456526D-03 EMin= 2.27651321D-03
 Quartic linear search produced a step of -0.04043.
 Iteration  1 RMS(Cart)=  0.12023715 RMS(Int)=  0.00190895
 Iteration  2 RMS(Cart)=  0.00379023 RMS(Int)=  0.00005716
 Iteration  3 RMS(Cart)=  0.00000350 RMS(Int)=  0.00005711
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005711
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.67410  -0.00215   0.00023  -0.00070  -0.00047   2.67364
    R2        2.68864  -0.00203   0.00014  -0.00070  -0.00056   2.68808
    R3        3.12466  -0.00674  -0.00025  -0.01492  -0.01517   3.10949
    R4        3.14817  -0.00026   0.00019   0.00604   0.00623   3.15440
    R5        3.02021  -0.00367  -0.00003  -0.00549  -0.00552   3.01468
    R6        3.01509  -0.00117  -0.00007  -0.00143  -0.00151   3.01359
    R7        3.01034  -0.00128  -0.00015  -0.00099  -0.00113   3.00921
    R8        2.74208   0.00086  -0.00022   0.00484   0.00462   2.74670
    R9        2.68215  -0.00724  -0.00020  -0.01321  -0.01341   2.66873
   R10        2.73412  -0.01559  -0.00039  -0.03027  -0.03066   2.70346
   R11        2.63581  -0.01600  -0.00019  -0.02734  -0.02754   2.60827
   R12        2.71642  -0.00571  -0.00015  -0.01025  -0.01038   2.70604
   R13        2.72119  -0.00560  -0.00022  -0.00983  -0.01001   2.71118
   R14        1.79627   0.00088  -0.00006   0.00350   0.00344   1.79972
   R15        1.79968   0.00052  -0.00007   0.00274   0.00267   1.80235
   R16        2.34834  -0.00570  -0.00008  -0.00539  -0.00546   2.34288
   R17        2.72577  -0.00659  -0.00011  -0.01529  -0.01540   2.71036
   R18        2.72546  -0.00158  -0.00009  -0.00314  -0.00323   2.72224
   R19        2.72743  -0.00744  -0.00021  -0.01297  -0.01318   2.71425
   R20        2.59893  -0.00450  -0.00013  -0.00487  -0.00500   2.59393
   R21        1.87373  -0.00045  -0.00009   0.00071   0.00063   1.87436
   R22        2.59285  -0.00627  -0.00019  -0.01193  -0.01211   2.58074
   R23        1.86673  -0.00072  -0.00013  -0.00020  -0.00033   1.86639
   R24        1.86667  -0.00072  -0.00013  -0.00020  -0.00033   1.86633
   R25        2.97703  -0.01056  -0.00016  -0.03234  -0.03250   2.94453
   R26        2.93927  -0.00816  -0.00039  -0.02304  -0.02343   2.91584
   R27        2.13824  -0.00207   0.00004  -0.00639  -0.00635   2.13189
   R28        2.92437  -0.00400  -0.00013  -0.01196  -0.01209   2.91227
   R29        2.15304  -0.00241  -0.00001  -0.00691  -0.00692   2.14612
   R30        2.13118  -0.00024   0.00005  -0.00195  -0.00190   2.12929
   R31        2.14497  -0.00165   0.00002  -0.00617  -0.00616   2.13881
   R32        2.90390  -0.00052  -0.00015  -0.00107  -0.00122   2.90268
   R33        2.14245  -0.00169   0.00002  -0.00634  -0.00633   2.13613
   R34        2.14032  -0.00101   0.00003  -0.00449  -0.00446   2.13586
   R35        2.81231  -0.00139  -0.00007  -0.00339  -0.00346   2.80885
   R36        2.12228  -0.00022   0.00008  -0.00151  -0.00143   2.12086
   R37        2.13144  -0.00138   0.00005  -0.00490  -0.00485   2.12660
   R38        2.85857  -0.00042   0.00002  -0.00176  -0.00175   2.85683
   R39        2.86781  -0.00094  -0.00006  -0.00360  -0.00365   2.86415
   R40        2.13006  -0.00079   0.00015  -0.00378  -0.00363   2.12643
   R41        2.64733  -0.00094  -0.00003  -0.00185  -0.00187   2.64546
   R42        2.64634  -0.00105  -0.00002  -0.00200  -0.00201   2.64433
   R43        2.91834  -0.00920  -0.00036  -0.02146  -0.02186   2.89647
   R44        2.91895  -0.00701  -0.00024  -0.01566  -0.01592   2.90303
   R45        2.11785  -0.00271   0.00001  -0.00680  -0.00679   2.11106
   R46        2.65768  -0.00314  -0.00017  -0.00592  -0.00609   2.65159
   R47        2.65770  -0.00333  -0.00016  -0.00640  -0.00656   2.65114
   R48        2.10846   0.00074   0.00008   0.00086   0.00094   2.10940
   R49        2.11063  -0.00021   0.00007  -0.00120  -0.00114   2.10949
   R50        2.11200   0.00008   0.00006  -0.00040  -0.00034   2.11167
   R51        2.11019  -0.00015   0.00007  -0.00109  -0.00102   2.10918
   R52        2.11047  -0.00013   0.00005  -0.00106  -0.00101   2.10946
   R53        2.11034  -0.00007   0.00006  -0.00084  -0.00078   2.10956
   R54        2.89261  -0.00529  -0.00012  -0.01037  -0.01048   2.88214
   R55        2.10315  -0.00060   0.00000  -0.00121  -0.00121   2.10194
   R56        2.11753  -0.00141  -0.00002  -0.00373  -0.00374   2.11378
   R57        2.11957  -0.00136   0.00001  -0.00356  -0.00356   2.11601
   R58        2.11255  -0.00128  -0.00003  -0.00323  -0.00326   2.10929
   R59        2.11316  -0.00119  -0.00002  -0.00317  -0.00319   2.10997
   R60        2.12125  -0.00155   0.00001  -0.00429  -0.00428   2.11696
   R61        2.63444  -0.00064  -0.00001  -0.00062  -0.00063   2.63380
   R62        2.08092  -0.00015   0.00002  -0.00081  -0.00080   2.08012
   R63        2.63436  -0.00054  -0.00001  -0.00039  -0.00040   2.63396
   R64        2.07904  -0.00015   0.00002  -0.00080  -0.00078   2.07826
   R65        2.61105  -0.00123   0.00002  -0.00086  -0.00084   2.61021
   R66        2.09206  -0.00065  -0.00001  -0.00242  -0.00243   2.08962
   R67        2.61088  -0.00128   0.00002  -0.00099  -0.00097   2.60991
   R68        2.09334  -0.00078  -0.00002  -0.00290  -0.00292   2.09042
   R69        2.63684  -0.00077  -0.00004  -0.00083  -0.00087   2.63598
   R70        2.07943  -0.00031   0.00002  -0.00130  -0.00128   2.07815
   R71        2.63654  -0.00077  -0.00004  -0.00085  -0.00088   2.63565
   R72        2.07900  -0.00031   0.00003  -0.00129  -0.00126   2.07774
   R73        2.69181  -0.00213  -0.00001  -0.00399  -0.00401   2.68780
   R74        2.07882  -0.00016   0.00001  -0.00042  -0.00041   2.07840
   R75        2.69233  -0.00223  -0.00001  -0.00421  -0.00423   2.68810
   R76        2.07889  -0.00016   0.00001  -0.00044  -0.00043   2.07846
   R77        2.07866  -0.00035   0.00003  -0.00139  -0.00136   2.07730
    A1        2.03241   0.00056   0.00034   0.01157   0.01186   2.04426
    A2        1.91973   0.00074   0.00001   0.00085   0.00089   1.92062
    A3        1.89434   0.00158  -0.00008   0.00825   0.00811   1.90245
    A4        1.88737  -0.00054  -0.00008  -0.00676  -0.00688   1.88048
    A5        1.89468   0.00108  -0.00014   0.00333   0.00302   1.89770
    A6        1.82384  -0.00395  -0.00010  -0.02085  -0.02100   1.80284
    A7        1.79454   0.00138  -0.00035   0.00935   0.00900   1.80354
    A8        1.80565  -0.00053   0.00006  -0.00322  -0.00319   1.80246
    A9        2.10342  -0.00069  -0.00015  -0.00647  -0.00665   2.09677
   A10        1.78685   0.00085  -0.00008   0.00609   0.00601   1.79286
   A11        1.94081  -0.00035   0.00032   0.00003   0.00036   1.94117
   A12        1.99640  -0.00028   0.00015  -0.00290  -0.00277   1.99362
   A13        2.06689  -0.00602  -0.00001  -0.02202  -0.02203   2.04486
   A14        2.06942  -0.02161  -0.00071  -0.07382  -0.07452   1.99490
   A15        1.92221  -0.00150  -0.00011  -0.00319  -0.00341   1.91879
   A16        2.06979  -0.00125  -0.00013  -0.00733  -0.00746   2.06233
   A17        2.03832  -0.00095  -0.00012  -0.00468  -0.00480   2.03352
   A18        2.08682  -0.00098  -0.00049   0.00539   0.00440   2.09123
   A19        2.09972   0.00057  -0.00022   0.00841   0.00773   2.10745
   A20        2.02712   0.00078   0.00038   0.00619   0.00609   2.03321
   A21        2.13600  -0.00225   0.00008  -0.00592  -0.00588   2.13012
   A22        2.07503   0.00104  -0.00009   0.00253   0.00240   2.07743
   A23        2.07215   0.00121   0.00001   0.00340   0.00337   2.07551
   A24        2.09995  -0.00028  -0.00003  -0.00207  -0.00213   2.09782
   A25        2.09988  -0.00028  -0.00003  -0.00205  -0.00212   2.09776
   A26        2.08286   0.00055   0.00007   0.00371   0.00376   2.08661
   A27        1.93111  -0.00130   0.00056  -0.01165  -0.01100   1.92011
   A28        1.87179   0.00267  -0.00059   0.01761   0.01683   1.88862
   A29        1.90722  -0.00035  -0.00012   0.00122   0.00097   1.90819
   A30        1.92984  -0.00272   0.00026  -0.02008  -0.01977   1.91007
   A31        1.88333   0.00104   0.00018   0.00363   0.00386   1.88719
   A32        1.94095   0.00063  -0.00029   0.00920   0.00883   1.94978
   A33        1.96980   0.00020  -0.00007  -0.00834  -0.00865   1.96114
   A34        1.97930   0.00064   0.00006  -0.00906  -0.00923   1.97007
   A35        1.88636  -0.00094  -0.00013  -0.00186  -0.00190   1.88446
   A36        1.89232  -0.00224  -0.00016  -0.01371  -0.01406   1.87826
   A37        1.86935   0.00108   0.00011   0.01617   0.01636   1.88571
   A38        1.86042   0.00141   0.00021   0.02030   0.02059   1.88101
   A39        2.04082  -0.00410  -0.00106  -0.01207  -0.01317   2.02765
   A40        1.91464   0.00162   0.00025   0.00809   0.00837   1.92301
   A41        1.87749   0.00180   0.00028   0.00321   0.00333   1.88081
   A42        1.87254   0.00130   0.00014   0.00783   0.00802   1.88056
   A43        1.86622  -0.00030   0.00042  -0.01106  -0.01069   1.85553
   A44        1.88681  -0.00018   0.00003   0.00459   0.00462   1.89144
   A45        2.03772  -0.00177  -0.00043  -0.00590  -0.00633   2.03139
   A46        1.88559   0.00002  -0.00012  -0.00216  -0.00227   1.88333
   A47        1.89427   0.00074   0.00032   0.00037   0.00070   1.89498
   A48        1.87185   0.00107   0.00008   0.00479   0.00486   1.87671
   A49        1.88471   0.00041   0.00011   0.00424   0.00434   1.88905
   A50        1.88475  -0.00041   0.00007  -0.00112  -0.00107   1.88369
   A51        1.94895  -0.00003   0.00001   0.00126   0.00127   1.95022
   A52        1.93631  -0.00071   0.00008  -0.00477  -0.00471   1.93161
   A53        1.88331   0.00005  -0.00005  -0.00005  -0.00010   1.88321
   A54        1.90408   0.00087   0.00001   0.00805   0.00807   1.91215
   A55        1.92013  -0.00016   0.00000  -0.00315  -0.00314   1.91698
   A56        1.86935  -0.00003  -0.00006  -0.00164  -0.00170   1.86765
   A57        1.93895  -0.00035   0.00016   0.00044   0.00057   1.93953
   A58        1.89223   0.00029   0.00003   0.00722   0.00724   1.89947
   A59        1.90131   0.00023   0.00005   0.00202   0.00207   1.90339
   A60        1.91674   0.00043   0.00018   0.00241   0.00256   1.91930
   A61        1.91510  -0.00031  -0.00035  -0.00711  -0.00746   1.90764
   A62        1.89889  -0.00029  -0.00007  -0.00493  -0.00501   1.89388
   A63        2.09655  -0.00034   0.00000  -0.00149  -0.00149   2.09506
   A64        2.10526  -0.00020  -0.00003  -0.00116  -0.00119   2.10408
   A65        2.08125   0.00055   0.00003   0.00267   0.00270   2.08396
   A66        1.85038  -0.00013   0.00006   0.00056   0.00063   1.85101
   A67        1.91986  -0.00043  -0.00002  -0.00241  -0.00241   1.91745
   A68        1.92201  -0.00038   0.00004  -0.00974  -0.00973   1.91227
   A69        1.79562   0.00093  -0.00009   0.01061   0.01037   1.80599
   A70        1.99457  -0.00007  -0.00003   0.00015   0.00015   1.99472
   A71        1.97407   0.00012   0.00004   0.00187   0.00191   1.97598
   A72        2.11651  -0.00036  -0.00011  -0.00189  -0.00203   2.11448
   A73        2.11871  -0.00127  -0.00014  -0.00510  -0.00526   2.11345
   A74        2.04660   0.00164   0.00026   0.00757   0.00782   2.05442
   A75        1.94077  -0.00062  -0.00005  -0.00342  -0.00348   1.93729
   A76        1.91970   0.00002  -0.00008  -0.00062  -0.00070   1.91900
   A77        1.92701   0.00016   0.00004   0.00162   0.00166   1.92867
   A78        1.89906   0.00002  -0.00007  -0.00196  -0.00203   1.89703
   A79        1.88399   0.00045   0.00012   0.00383   0.00396   1.88794
   A80        1.89218   0.00000   0.00004   0.00067   0.00071   1.89288
   A81        1.93568  -0.00017  -0.00006  -0.00159  -0.00164   1.93404
   A82        1.91691  -0.00008  -0.00003  -0.00040  -0.00043   1.91648
   A83        1.93272  -0.00020   0.00002  -0.00125  -0.00123   1.93149
   A84        1.89305   0.00009   0.00003   0.00032   0.00036   1.89341
   A85        1.89337   0.00020   0.00000   0.00148   0.00148   1.89486
   A86        1.89103   0.00017   0.00003   0.00155   0.00159   1.89261
   A87        1.80664  -0.00046  -0.00013   0.00188   0.00156   1.80820
   A88        1.97140  -0.00019   0.00014  -0.00659  -0.00641   1.96499
   A89        1.88466   0.00023  -0.00001   0.00468   0.00471   1.88937
   A90        1.97201  -0.00004  -0.00002  -0.00551  -0.00550   1.96651
   A91        1.92114   0.00039  -0.00005   0.00471   0.00469   1.92583
   A92        1.90460   0.00008   0.00006   0.00144   0.00149   1.90609
   A93        2.08600  -0.00318  -0.00007  -0.00834  -0.00845   2.07755
   A94        1.94700   0.00069  -0.00004   0.00106   0.00099   1.94800
   A95        2.25018   0.00249   0.00011   0.00727   0.00735   2.25753
   A96        1.88129   0.00061  -0.00004   0.00335   0.00318   1.88447
   A97        1.87176  -0.00011   0.00003  -0.00081  -0.00079   1.87098
   A98        1.87920  -0.00051  -0.00006  -0.00332  -0.00330   1.87590
   A99        1.92399  -0.00005  -0.00002   0.00298   0.00301   1.92700
   A100       1.97024  -0.00015   0.00010  -0.00198  -0.00186   1.96838
   A101       1.93338   0.00022  -0.00002  -0.00024  -0.00027   1.93311
   A102       1.87818   0.00076  -0.00003   0.00594   0.00582   1.88400
   A103       1.86718  -0.00023   0.00008  -0.00195  -0.00184   1.86534
   A104       1.86840  -0.00047  -0.00001  -0.00114  -0.00114   1.86726
   A105       1.97996  -0.00048   0.00000  -0.00447  -0.00444   1.97551
   A106       1.93896   0.00027   0.00001   0.00310   0.00312   1.94208
   A107       1.92565   0.00015  -0.00004  -0.00130  -0.00135   1.92430
   A108       2.09942  -0.00028  -0.00002  -0.00139  -0.00141   2.09801
   A109       2.08897   0.00026   0.00006   0.00168   0.00174   2.09071
   A110       2.09477   0.00003  -0.00004  -0.00029  -0.00032   2.09445
   A111       2.10084  -0.00034  -0.00003  -0.00162  -0.00165   2.09919
   A112       2.08995   0.00030   0.00005   0.00196   0.00201   2.09196
   A113       2.09240   0.00003  -0.00002  -0.00034  -0.00036   2.09203
   A114       2.13227  -0.00070  -0.00012  -0.00378  -0.00391   2.12836
   A115       2.06881   0.00040   0.00014   0.00293   0.00307   2.07188
   A116       2.08195   0.00030  -0.00002   0.00088   0.00086   2.08281
   A117       2.13231  -0.00055  -0.00012  -0.00326  -0.00338   2.12893
   A118       2.07064   0.00010   0.00015   0.00134   0.00148   2.07212
   A119       2.07996   0.00046  -0.00002   0.00209   0.00205   2.08201
   A120       2.09741  -0.00004   0.00000  -0.00021  -0.00021   2.09719
   A121       2.09035   0.00004   0.00001   0.00030   0.00031   2.09066
   A122       2.09542   0.00000  -0.00001  -0.00008  -0.00009   2.09533
   A123       2.09631  -0.00001   0.00000  -0.00005  -0.00005   2.09627
   A124       2.09157   0.00003   0.00000   0.00023   0.00023   2.09181
   A125       2.09529  -0.00002  -0.00001  -0.00018  -0.00019   2.09511
   A126       2.09896  -0.00069  -0.00004  -0.00296  -0.00300   2.09595
   A127       2.09121   0.00018  -0.00006  -0.00005  -0.00011   2.09110
   A128       2.09297   0.00051   0.00010   0.00305   0.00314   2.09611
   A129       2.09886  -0.00074  -0.00005  -0.00326  -0.00331   2.09555
   A130       2.09148   0.00020  -0.00006   0.00010   0.00004   2.09152
   A131       2.09277   0.00054   0.00010   0.00323   0.00332   2.09609
   A132       2.09113   0.00012   0.00002   0.00060   0.00062   2.09175
   A133       2.09617  -0.00006  -0.00001  -0.00032  -0.00033   2.09584
   A134       2.09588  -0.00005  -0.00001  -0.00028  -0.00029   2.09559
   A135       2.11320  -0.00052  -0.00004  -0.00289  -0.00294   2.11026
   A136       2.11277  -0.00052  -0.00004  -0.00289  -0.00293   2.10983
   A137       2.05721   0.00104   0.00008   0.00580   0.00587   2.06309
    D1       -2.78231  -0.00011  -0.00021   0.00195   0.00177  -2.78054
    D2        0.76609  -0.00135   0.00060  -0.05527  -0.05467   0.71142
    D3       -0.54543   0.00075   0.00018   0.01242   0.01255  -0.53288
    D4        3.00298  -0.00050   0.00098  -0.04480  -0.04389   2.95909
    D5        1.47055  -0.00018  -0.00007   0.00309   0.00308   1.47362
    D6       -1.26423  -0.00142   0.00074  -0.05413  -0.05337  -1.31760
    D7       -0.44360   0.00101   0.00005   0.01331   0.01342  -0.43018
    D8        2.64033   0.00129   0.00027   0.02580   0.02610   2.66643
    D9       -2.66807  -0.00151  -0.00023  -0.00908  -0.00932  -2.67738
   D10        0.41587  -0.00123  -0.00001   0.00341   0.00336   0.41923
   D11        1.60426   0.00058  -0.00003   0.00746   0.00743   1.61169
   D12       -1.59498   0.00086   0.00019   0.01995   0.02010  -1.57488
   D13        1.25718  -0.00031  -0.00014  -0.00482  -0.00497   1.25221
   D14        3.11230   0.00087  -0.00032   0.00368   0.00334   3.11564
   D15       -0.91361  -0.00058  -0.00016  -0.00860  -0.00873  -0.92234
   D16       -2.98861   0.00131  -0.00050   0.02841   0.02791  -2.96070
   D17        1.42508   0.00121  -0.00045   0.02718   0.02672   1.45180
   D18       -0.71438   0.00121  -0.00075   0.02695   0.02621  -0.68817
   D19        3.02947  -0.00224   0.00069  -0.03426  -0.03356   2.99591
   D20       -1.39278  -0.00066   0.00031  -0.02329  -0.02298  -1.41577
   D21        0.70855  -0.00067   0.00072  -0.02078  -0.02007   0.68848
   D22        1.80219   0.00087   0.00008   0.01738   0.01751   1.81970
   D23       -2.37487  -0.00154   0.00035  -0.00294  -0.00264  -2.37750
   D24       -0.26907   0.00059  -0.00041   0.01921   0.01880  -0.25028
   D25        2.71009  -0.00076   0.00001  -0.02018  -0.02010   2.68999
   D26       -1.64331   0.00005  -0.00008  -0.00874  -0.00890  -1.65221
   D27        0.54391  -0.00037  -0.00001  -0.01492  -0.01493   0.52898
   D28       -0.02493  -0.00052   0.00008  -0.01506  -0.01492  -0.03985
   D29        3.11700  -0.00005   0.00015  -0.00144  -0.00135   3.11565
   D30       -0.13125   0.00063  -0.00033   0.01853   0.01815  -0.11309
   D31        1.94016   0.00083  -0.00036   0.02338   0.02296   1.96312
   D32       -2.26168   0.00076  -0.00039   0.02088   0.02046  -2.24122
   D33       -0.19198  -0.00007  -0.00010   0.00310   0.00301  -0.18897
   D34       -2.32537   0.00021  -0.00013   0.00620   0.00609  -2.31928
   D35        1.89358   0.00039  -0.00012   0.00930   0.00918   1.90276
   D36        1.29134  -0.00204   0.00210  -0.07128  -0.06916   1.22217
   D37       -2.85541  -0.00201   0.00171  -0.06303  -0.06134  -2.91675
   D38       -0.80700  -0.00033   0.00205  -0.05136  -0.04928  -0.85628
   D39       -2.24065  -0.00087   0.00120  -0.01585  -0.01466  -2.25531
   D40       -0.10421  -0.00084   0.00080  -0.00761  -0.00684  -0.11105
   D41        1.94420   0.00084   0.00114   0.00407   0.00522   1.94942
   D42       -2.26453   0.00094  -0.00198   0.05781   0.05587  -2.20867
   D43       -0.15462   0.00115  -0.00226   0.05838   0.05617  -0.09845
   D44        1.88487   0.00107  -0.00207   0.05609   0.05406   1.93893
   D45        1.27052   0.00014  -0.00100   0.00267   0.00162   1.27214
   D46       -2.90275   0.00034  -0.00128   0.00325   0.00193  -2.90082
   D47       -0.86326   0.00026  -0.00109   0.00095  -0.00019  -0.86345
   D48       -2.02963  -0.00045  -0.00034   0.01177   0.01144  -2.01818
   D49        2.09295   0.00191  -0.00012   0.04419   0.04405   2.13700
   D50        0.03436   0.00040  -0.00033   0.02561   0.02527   0.05963
   D51        1.11320  -0.00090  -0.00021  -0.00619  -0.00637   1.10683
   D52       -1.04740   0.00145   0.00001   0.02624   0.02623  -1.02117
   D53       -3.10600  -0.00005  -0.00020   0.00765   0.00746  -3.09854
   D54       -3.13293  -0.00034  -0.00012  -0.01225  -0.01240   3.13786
   D55        0.00904   0.00020  -0.00005   0.00299   0.00296   0.01199
   D56        0.00743   0.00012  -0.00025   0.00567   0.00540   0.01283
   D57       -3.13379   0.00065  -0.00018   0.02091   0.02075  -3.11304
   D58        3.12285  -0.00014   0.00011  -0.00503  -0.00492   3.11793
   D59       -0.01577  -0.00025   0.00013  -0.00915  -0.00901  -0.02478
   D60        0.01547   0.00025  -0.00012   0.00913   0.00900   0.02446
   D61       -3.12316   0.00014  -0.00011   0.00501   0.00491  -3.11825
   D62        1.14174   0.00049  -0.00076   0.00751   0.00677   1.14852
   D63       -2.93360  -0.00026  -0.00085  -0.02094  -0.02168  -2.95528
   D64       -0.93216   0.00082  -0.00062   0.00414   0.00359  -0.92857
   D65       -0.92947  -0.00028  -0.00055   0.00577   0.00512  -0.92435
   D66        1.27837  -0.00103  -0.00064  -0.02269  -0.02334   1.25503
   D67       -3.00337   0.00005  -0.00042   0.00240   0.00193  -3.00144
   D68       -3.05573  -0.00006  -0.00046   0.00442   0.00389  -3.05183
   D69       -0.84789  -0.00081  -0.00056  -0.02403  -0.02456  -0.87245
   D70        1.15355   0.00028  -0.00033   0.00105   0.00071   1.15426
   D71        1.48079   0.00153  -0.00096   0.03330   0.03237   1.51316
   D72       -0.67731   0.00124  -0.00066   0.02474   0.02417  -0.65315
   D73       -2.69809   0.00096  -0.00097   0.02106   0.02023  -2.67786
   D74       -2.69547   0.00002  -0.00049   0.01831   0.01774  -2.67773
   D75        1.42961  -0.00028  -0.00019   0.00976   0.00953   1.43914
   D76       -0.59117  -0.00056  -0.00051   0.00608   0.00560  -0.58557
   D77       -0.60349  -0.00006  -0.00029   0.01559   0.01520  -0.58830
   D78       -2.76160  -0.00036   0.00001   0.00704   0.00699  -2.75461
   D79        1.50081  -0.00064  -0.00030   0.00336   0.00306   1.50387
   D80       -1.33619  -0.00062   0.00008  -0.01165  -0.01152  -1.34771
   D81        0.79198  -0.00004   0.00016  -0.00381  -0.00361   0.78837
   D82        2.83473  -0.00044   0.00010  -0.00849  -0.00833   2.82640
   D83        2.74468   0.00040   0.00025   0.01658   0.01678   2.76146
   D84       -1.41034   0.00098   0.00033   0.02442   0.02469  -1.38565
   D85        0.63241   0.00058   0.00028   0.01974   0.01997   0.65238
   D86        0.73740  -0.00049   0.00009  -0.00583  -0.00574   0.73166
   D87        2.86556   0.00010   0.00016   0.00201   0.00217   2.86774
   D88       -1.37487  -0.00030   0.00011  -0.00267  -0.00255  -1.37742
   D89        1.26498   0.00019  -0.00203   0.02588   0.02384   1.28883
   D90       -2.91048   0.00069  -0.00170   0.03381   0.03211  -2.87838
   D91       -0.84664   0.00064  -0.00173   0.03313   0.03141  -0.81523
   D92       -0.85218   0.00052  -0.00165   0.02892   0.02727  -0.82491
   D93        1.25554   0.00103  -0.00132   0.03684   0.03553   1.29107
   D94       -2.96380   0.00098  -0.00135   0.03617   0.03483  -2.92897
   D95       -2.87945   0.00024  -0.00183   0.02562   0.02378  -2.85567
   D96       -0.77173   0.00075  -0.00149   0.03354   0.03204  -0.73968
   D97        1.29212   0.00070  -0.00152   0.03287   0.03135   1.32346
   D98       -1.53924   0.00021  -0.00015   0.01865   0.01851  -1.52073
   D99        1.61931   0.00017  -0.00020   0.01674   0.01656   1.63587
   D100       2.59732   0.00053  -0.00027   0.01824   0.01796   2.61528
   D101      -0.52732   0.00049  -0.00031   0.01633   0.01601  -0.51131
   D102       0.55147   0.00014  -0.00021   0.01731   0.01710   0.56857
   D103      -2.57316   0.00011  -0.00025   0.01540   0.01515  -2.55801
   D104      -0.97853  -0.00001  -0.00030  -0.00357  -0.00386  -0.98240
   D105      -3.08342   0.00036  -0.00012   0.00153   0.00140  -3.08202
   D106       1.11228   0.00025  -0.00015   0.00008  -0.00007   1.11221
   D107      -3.07175  -0.00043  -0.00055  -0.01442  -0.01497  -3.08672
   D108       1.10655  -0.00006  -0.00038  -0.00932  -0.00971   1.09685
   D109      -0.98093  -0.00017  -0.00041  -0.01077  -0.01118  -0.99211
   D110       1.12495  -0.00015  -0.00036  -0.00545  -0.00581   1.11914
   D111      -0.97993   0.00022  -0.00019  -0.00035  -0.00055  -0.98048
   D112      -3.06742   0.00011  -0.00022  -0.00180  -0.00202  -3.06944
   D113       1.03622   0.00016  -0.00013   0.00444   0.00430   1.04052
   D114       3.12848   0.00012  -0.00014   0.00357   0.00342   3.13191
   D115      -1.06683   0.00016  -0.00010   0.00446   0.00434  -1.06249
   D116      -3.12553   0.00018   0.00019   0.01098   0.01118  -3.11435
   D117      -1.03327   0.00013   0.00018   0.01012   0.01031  -1.02296
   D118       1.05460   0.00017   0.00022   0.01100   0.01122   1.06583
   D119      -1.02916  -0.00011  -0.00017   0.00071   0.00055  -1.02861
   D120       1.06310  -0.00016  -0.00018  -0.00015  -0.00033   1.06278
   D121      -3.13221  -0.00012  -0.00015   0.00073   0.00059  -3.13162
   D122      -3.12813   0.00002  -0.00004  -0.00008  -0.00011  -3.12825
   D123       0.02040   0.00000  -0.00006  -0.00069  -0.00075   0.01965
   D124      -0.00326   0.00004   0.00001   0.00177   0.00178  -0.00149
   D125      -3.13792   0.00003  -0.00002   0.00115   0.00114  -3.13678
   D126       3.12767  -0.00002   0.00004   0.00015   0.00019   3.12787
   D127      -0.01736   0.00000   0.00006   0.00091   0.00097  -0.01639
   D128       0.00289  -0.00004   0.00000  -0.00170  -0.00171   0.00119
   D129       3.14104  -0.00003   0.00001  -0.00094  -0.00093   3.14012
   D130       1.53024   0.00052  -0.00069   0.03382   0.03312   1.56337
   D131      -0.60857   0.00099  -0.00066   0.04297   0.04232  -0.56625
   D132      -2.71636   0.00085  -0.00081   0.04211   0.04128  -2.67508
   D133      -0.48580   0.00066  -0.00065   0.03175   0.03109  -0.45471
   D134      -2.62461   0.00112  -0.00062   0.04090   0.04029  -2.58432
   D135       1.55078   0.00098  -0.00077   0.04003   0.03925   1.59003
   D136      -2.63274  -0.00009  -0.00062   0.02206   0.02144  -2.61129
   D137       1.51164   0.00037  -0.00059   0.03121   0.03064   1.54228
   D138      -0.59616   0.00024  -0.00074   0.03035   0.02960  -0.56655
   D139      -1.57402  -0.00051   0.00062  -0.03496  -0.03436  -1.60838
   D140       2.67149  -0.00071   0.00062  -0.03755  -0.03691   2.63458
   D141       0.49911  -0.00084   0.00058  -0.03806  -0.03748   0.46163
   D142       0.39143  -0.00038   0.00064  -0.03010  -0.02953   0.36190
   D143      -1.64624  -0.00057   0.00064  -0.03268  -0.03208  -1.67832
   D144       2.46456  -0.00071   0.00060  -0.03319  -0.03265   2.43191
   D145       2.55201   0.00022   0.00055  -0.02179  -0.02126   2.53075
   D146       0.51434   0.00002   0.00055  -0.02437  -0.02381   0.49053
   D147      -1.65805  -0.00011   0.00052  -0.02488  -0.02438  -1.68243
   D148       3.10486   0.00005   0.00013   0.00494   0.00509   3.10996
   D149      -0.01727   0.00003   0.00007   0.00330   0.00339  -0.01389
   D150       0.01863  -0.00013  -0.00007  -0.00667  -0.00676   0.01187
   D151      -3.10350  -0.00015  -0.00013  -0.00830  -0.00847  -3.11197
   D152      -3.10493  -0.00009  -0.00013  -0.00553  -0.00567  -3.11060
   D153       0.01135   0.00014  -0.00006   0.00259   0.00253   0.01388
   D154      -0.01877   0.00012   0.00007   0.00619   0.00629  -0.01249
   D155       3.09751   0.00035   0.00015   0.01432   0.01448   3.11199
   D156       0.43060  -0.00025   0.00050  -0.02278  -0.02226   0.40834
   D157       2.49256  -0.00032   0.00058  -0.02392  -0.02334   2.46922
   D158      -1.60943  -0.00028   0.00053  -0.02664  -0.02610  -1.63553
   D159       2.56901  -0.00081   0.00058  -0.03265  -0.03207   2.53694
   D160      -1.65221  -0.00088   0.00066  -0.03379  -0.03315  -1.68536
   D161       0.52898  -0.00084   0.00061  -0.03651  -0.03591   0.49307
   D162      -1.58013  -0.00045   0.00060  -0.03120  -0.03058  -1.61071
   D163       0.48184  -0.00052   0.00068  -0.03234  -0.03166   0.45018
   D164       2.66303  -0.00048   0.00063  -0.03506  -0.03442   2.62861
   D165       0.00192  -0.00002  -0.00001  -0.00071  -0.00072   0.00120
   D166      -3.13538  -0.00004  -0.00001  -0.00138  -0.00139  -3.13676
   D167       3.13655   0.00000   0.00001  -0.00009  -0.00008   3.13648
   D168      -0.00074  -0.00002   0.00001  -0.00075  -0.00074  -0.00148
   D169      -0.00117   0.00001   0.00000   0.00057   0.00058  -0.00059
   D170       3.13695   0.00003   0.00000   0.00134   0.00135   3.13830
   D171      -3.13932   0.00000  -0.00001  -0.00019  -0.00021  -3.13952
   D172      -0.00119   0.00002  -0.00001   0.00057   0.00056  -0.00063
   D173      -0.00832   0.00010   0.00003   0.00402   0.00404  -0.00428
   D174      -3.13849   0.00000   0.00001   0.00000   0.00001  -3.13848
   D175       3.11368   0.00012   0.00009   0.00569   0.00578   3.11946
   D176      -0.01649   0.00002   0.00007   0.00167   0.00175  -0.01475
   D177       0.00859  -0.00007  -0.00003  -0.00309  -0.00311   0.00548
   D178       3.13670   0.00007  -0.00001   0.00214   0.00214   3.13884
   D179      -3.10756  -0.00030  -0.00010  -0.01125  -0.01134  -3.11890
   D180       0.02056  -0.00016  -0.00008  -0.00601  -0.00610   0.01446
   D181      -0.00017  -0.00001   0.00001  -0.00044  -0.00043  -0.00059
   D182      -3.13832  -0.00003   0.00000  -0.00097  -0.00097  -3.13928
   D183       3.13712   0.00001   0.00001   0.00023   0.00024   3.13736
   D184      -0.00103  -0.00001   0.00001  -0.00030  -0.00030  -0.00133
   D185      -0.00021   0.00001  -0.00001   0.00051   0.00050   0.00029
   D186       3.13794   0.00003   0.00000   0.00104   0.00104   3.13898
   D187      -3.13832  -0.00001  -0.00001  -0.00026  -0.00027  -3.13860
   D188      -0.00018   0.00001   0.00000   0.00027   0.00027   0.00009
   D189      -3.14127  -0.00013   0.00004  -0.00450  -0.00447   3.13745
   D190      -0.00256  -0.00002   0.00003  -0.00053  -0.00050  -0.00306
   D191      -0.01111  -0.00003   0.00006  -0.00050  -0.00045  -0.01156
   D192       3.12761   0.00007   0.00004   0.00348   0.00352   3.13112
   D193       3.14114   0.00012  -0.00004   0.00405   0.00401  -3.13803
   D194       0.00242   0.00001  -0.00003   0.00007   0.00005   0.00247
   D195       0.01303  -0.00002  -0.00006  -0.00116  -0.00122   0.01181
   D196      -3.12568  -0.00012  -0.00005  -0.00514  -0.00518  -3.13087
         Item               Value     Threshold  Converged?
 Maximum Force            0.021608     0.000450     NO 
 RMS     Force            0.002224     0.000300     NO 
 Maximum Displacement     0.456136     0.001800     NO 
 RMS     Displacement     0.120892     0.001200     NO 
 Predicted change in Energy=-4.086767D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        3.354152    0.089341   -0.638426
      2         15           0       -0.116562   -3.206707   -1.821662
      3          8           0       -0.238891   -2.231924   -0.564754
      4          8           0       -3.653986   -0.263130    1.714979
      5          8           0       -6.237774    1.016255    2.964987
      6          8           0        4.543966   -0.634574   -0.887480
      7          8           0        2.561024    0.441220   -1.765613
      8          8           0        1.457409   -3.410542   -1.977236
      9          8           0       -0.596581   -4.610684   -1.243579
     10          8           0       -3.833596   -0.953275   -0.428531
     11          8           0       -0.727822   -2.843185   -3.089277
     12          7           0        2.396072   -0.743357    0.408607
     13          7           0       -1.856582    0.072435    0.357938
     14          7           0        4.734490    5.014217    2.245151
     15          6           0        0.154128   -0.888235   -0.750334
     16          6           0       -1.103650    0.024413   -0.864273
     17          6           0        0.991960   -0.457722    0.471770
     18          6           0        2.964277   -1.427687    1.541747
     19          6           0       -0.630366    1.414670   -1.331395
     20          6           0        2.609398   -2.914836    1.689525
     21          6           0       -1.732149    2.188362   -1.961316
     22          6           0       -5.001252   -0.721613    1.860966
     23          6           0        3.730095    1.478585    0.207164
     24          6           0        3.348177   -3.754967    0.672753
     25          6           0        2.966771   -3.366103    3.091603
     26          6           0       -5.165312   -1.091474    3.339345
     27          6           0       -3.137276   -0.413949    0.444029
     28          6           0       -5.974975    0.452004    1.675371
     29          6           0       -5.632075    0.209147    3.984814
     30          6           0       -1.996981    2.044444   -3.328399
     31          6           0       -2.501049    3.077815   -1.202530
     32          6           0        4.889284    1.558230    0.993803
     33          6           0        2.925739    2.624146    0.112859
     34          6           0       -3.018903    2.780071   -3.925948
     35          6           0       -3.522205    3.812543   -1.802676
     36          6           0        5.235341    2.711430    1.670753
     37          6           0        3.239093    3.794512    0.775807
     38          6           0       -3.782644    3.665097   -3.164916
     39          6           0        4.410850    3.866770    1.579064
     40          1           0        0.740157   -0.799725   -1.710258
     41          1           0       -1.776141   -0.402863   -1.673566
     42          1           0        0.538494   -0.937001    1.385154
     43          1           0        0.871475    0.664147    0.560574
     44          1           0        4.089526   -1.352217    1.464924
     45          1           0        2.643190   -0.892162    2.483860
     46          1           0       -0.205305    1.997949   -0.471927
     47          1           0        0.203445    1.265302   -2.072244
     48          1           0        1.501100   -3.044272    1.544158
     49          1           0       -1.433777    0.456275    1.168927
     50          1           0       -5.188187   -1.565110    1.152777
     51          1           0        3.141300   -3.400398   -0.365267
     52          1           0        3.029897   -4.821640    0.756533
     53          1           0        4.450667   -3.700107    0.846510
     54          1           0        2.407076   -2.773177    3.853784
     55          1           0        2.705833   -4.443818    3.220118
     56          1           0        4.060455   -3.242918    3.278371
     57          1           0       -4.225300   -1.480212    3.789316
     58          1           0       -5.961905   -1.872709    3.418723
     59          1           0       -6.952303    0.087817    1.267907
     60          1           0       -5.556402    1.263456    1.033325
     61          1           0       -6.403736    0.054684    4.776875
     62          1           0       -4.767864    0.792875    4.393907
     63          1           0       -1.399055    1.343203   -3.930399
     64          1           0       -2.300407    3.195749   -0.127670
     65          1           0        5.550265    0.673987    1.056813
     66          1           0        2.023073    2.588840   -0.525602
     67          1           0       -3.223953    2.658214   -4.999478
     68          1           0       -4.124092    4.507149   -1.199236
     69          1           0        6.153866    2.735879    2.275212
     70          1           0        2.584586    4.672664    0.674839
     71          1           0       -4.589753    4.243038   -3.637070
     72          1           0        1.779298   -3.842060   -2.762846
     73          1           0       -0.715012   -5.313871   -1.876954
     74          1           0        4.165153    5.816550    2.158115
     75          1           0        5.560808    5.059392    2.784182
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0894683      0.0569795      0.0495102
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2682.0512794490 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.671048711209     A.U. after   14 cycles
             Convg  =    0.7518D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000079917    0.003668002    0.001719848
      2       15          -0.000264229    0.001207240    0.003093745
      3        8          -0.001947601    0.003435234   -0.000843209
      4        8           0.002730853   -0.000934610   -0.001518971
      5        8          -0.000416110    0.000220586   -0.000593152
      6        8          -0.001694224   -0.002106411   -0.000876541
      7        8           0.003111167   -0.000063544   -0.000248720
      8        8          -0.000066192    0.002818666   -0.001107617
      9        8           0.002571832    0.000746690    0.000041618
     10        8          -0.000397936   -0.000338898    0.006953064
     11        8           0.001087262    0.001700420   -0.000854090
     12        7           0.002775871   -0.002830842   -0.002008832
     13        7          -0.003883420   -0.001921689   -0.002245156
     14        7           0.000924515   -0.002082224   -0.002701330
     15        6           0.001055168   -0.000282518    0.002196038
     16        6          -0.002043883   -0.001331251    0.001429147
     17        6           0.001150152    0.000362383   -0.001234801
     18        6           0.000975850    0.001553264    0.000648942
     19        6          -0.000144124   -0.002743809    0.001438005
     20        6           0.000116561    0.000021545   -0.000508111
     21        6          -0.000055954   -0.000425138   -0.000107373
     22        6          -0.005385432    0.001079091   -0.006876271
     23        6           0.000377793    0.000185668    0.001609095
     24        6           0.001047702    0.000285600    0.000031690
     25        6          -0.000442520   -0.000371764   -0.000503319
     26        6          -0.003160498    0.000525559   -0.000619989
     27        6           0.008824275   -0.000586493    0.003009036
     28        6          -0.001447916   -0.000149212    0.000007171
     29        6           0.000513641   -0.000504193   -0.000470378
     30        6          -0.000415083    0.000106788    0.000314388
     31        6           0.000081900   -0.000455997   -0.000069370
     32        6           0.000268343    0.000371939    0.000136165
     33        6          -0.000444252   -0.000160899   -0.000118692
     34        6          -0.000060846   -0.000053957   -0.000169550
     35        6          -0.000062425   -0.000037955    0.000188860
     36        6           0.000446962    0.000990135    0.000201851
     37        6          -0.000978337   -0.000064804    0.000484798
     38        6           0.000144540    0.000153384   -0.000121053
     39        6          -0.000339088    0.000789840    0.000975259
     40        1          -0.000098595   -0.000086677    0.001587026
     41        1          -0.000472703   -0.000668949   -0.000473651
     42        1           0.000082540    0.001179242    0.000028010
     43        1           0.001458434   -0.000047113   -0.002436653
     44        1           0.000380628   -0.000734403    0.000216571
     45        1           0.000317336    0.000735704   -0.000583530
     46        1          -0.000310032   -0.000926329   -0.000499780
     47        1           0.000841784   -0.000608387    0.000705600
     48        1          -0.000912718   -0.000088450    0.000991164
     49        1          -0.000552572    0.000115950    0.000111773
     50        1          -0.004512735    0.002416420   -0.000468593
     51        1          -0.000700587   -0.000349418    0.000601145
     52        1          -0.000122148    0.000224852    0.000196899
     53        1           0.000039035    0.000120773    0.000011703
     54        1          -0.000148049   -0.000025598   -0.000265790
     55        1           0.000007470    0.000292037   -0.000005375
     56        1           0.000237207   -0.000038541   -0.000117689
     57        1           0.001386524   -0.000747725   -0.000209013
     58        1           0.000966895    0.001365445   -0.000661150
     59        1          -0.000235842   -0.000621114    0.000903887
     60        1           0.000834731   -0.000547135   -0.000018321
     61        1          -0.000970220    0.000085628   -0.000152816
     62        1           0.000238923    0.000337769   -0.000957328
     63        1           0.000086217    0.000142376    0.000132791
     64        1          -0.000014527    0.000028902   -0.000103280
     65        1           0.000078473    0.000195444    0.000031133
     66        1          -0.000349106   -0.000057790    0.000242444
     67        1          -0.000058061   -0.000032001    0.000177648
     68        1          -0.000096944   -0.000096682   -0.000116840
     69        1           0.000044296    0.000026618    0.000038681
     70        1          -0.000015916   -0.000052001    0.000092257
     71        1          -0.000141271   -0.000149556    0.000045414
     72        1          -0.000162485   -0.002427443    0.000439952
     73        1          -0.001947036   -0.001281304   -0.000302044
     74        1           0.000467694   -0.000021894    0.000008018
     75        1          -0.000121040   -0.000434476    0.000127539
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.008824275 RMS     0.001471792

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.022880506 RMS     0.002021856
 Search for a local minimum.
 Step number   7 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    5    4    6    7
 DE= -2.08D-03 DEPred=-4.09D-03 R= 5.09D-01
 SS=  1.41D+00  RLast= 3.23D-01 DXNew= 7.1352D-01 9.6777D-01
 Trust test= 5.09D-01 RLast= 3.23D-01 DXMaxT set to 7.14D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00227   0.00230   0.00251   0.00361   0.00378
     Eigenvalues ---    0.00379   0.00458   0.00586   0.00655   0.00689
     Eigenvalues ---    0.00754   0.00884   0.00944   0.00994   0.01035
     Eigenvalues ---    0.01387   0.01421   0.01550   0.01554   0.01560
     Eigenvalues ---    0.01577   0.01968   0.02000   0.02046   0.02134
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02792   0.02974   0.02988   0.03187   0.03335
     Eigenvalues ---    0.03538   0.03760   0.03855   0.04116   0.04138
     Eigenvalues ---    0.04415   0.04573   0.04683   0.04829   0.04909
     Eigenvalues ---    0.04991   0.05122   0.05208   0.05404   0.05411
     Eigenvalues ---    0.05554   0.05563   0.05564   0.05580   0.05667
     Eigenvalues ---    0.05692   0.05800   0.05830   0.05991   0.06466
     Eigenvalues ---    0.06962   0.07023   0.08181   0.08217   0.09212
     Eigenvalues ---    0.09761   0.09858   0.09906   0.10390   0.10892
     Eigenvalues ---    0.11400   0.11496   0.11640   0.12255   0.12740
     Eigenvalues ---    0.12842   0.13176   0.13350   0.13464   0.13769
     Eigenvalues ---    0.15068   0.15879   0.15951   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16035   0.16142   0.16250   0.16484   0.17098
     Eigenvalues ---    0.18664   0.18876   0.20105   0.20377   0.21136
     Eigenvalues ---    0.21386   0.21905   0.21999   0.21999   0.22000
     Eigenvalues ---    0.22033   0.22057   0.22200   0.22721   0.23221
     Eigenvalues ---    0.23452   0.23505   0.23708   0.24765   0.24922
     Eigenvalues ---    0.24974   0.24989   0.24997   0.25000   0.25034
     Eigenvalues ---    0.27328   0.27536   0.28370   0.28686   0.28995
     Eigenvalues ---    0.29093   0.29481   0.29492   0.30343   0.30727
     Eigenvalues ---    0.31565   0.32592   0.33154   0.33860   0.33901
     Eigenvalues ---    0.33939   0.33988   0.34090   0.34114   0.34134
     Eigenvalues ---    0.34180   0.34189   0.34208   0.34210   0.34211
     Eigenvalues ---    0.34225   0.34236   0.34244   0.34252   0.34337
     Eigenvalues ---    0.34379   0.34396   0.34494   0.34529   0.34654
     Eigenvalues ---    0.35089   0.35160   0.35174   0.35183   0.35205
     Eigenvalues ---    0.35249   0.35253   0.35270   0.35278   0.35520
     Eigenvalues ---    0.36974   0.38280   0.39166   0.39692   0.41412
     Eigenvalues ---    0.42075   0.42115   0.42345   0.42862   0.44671
     Eigenvalues ---    0.45005   0.45751   0.45831   0.45945   0.46466
     Eigenvalues ---    0.46467   0.46473   0.46478   0.46485   0.46487
     Eigenvalues ---    0.47025   0.47747   0.47981   0.48306   0.48654
     Eigenvalues ---    0.50838   0.51126   0.51246   0.68874   0.75226
     Eigenvalues ---    0.83550   0.91546   0.95258   0.953711000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.85720919D-03 EMin= 2.27272057D-03
 Quartic linear search produced a step of -0.30320.
 Iteration  1 RMS(Cart)=  0.13116246 RMS(Int)=  0.00309165
 Iteration  2 RMS(Cart)=  0.00627125 RMS(Int)=  0.00016445
 Iteration  3 RMS(Cart)=  0.00002295 RMS(Int)=  0.00016400
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00016400
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.67364  -0.00272   0.00014  -0.00782  -0.00768   2.66596
    R2        2.68808  -0.00200   0.00017  -0.00569  -0.00553   2.68255
    R3        3.10949   0.00125   0.00460  -0.00967  -0.00507   3.10443
    R4        3.15440  -0.00039  -0.00189  -0.00818  -0.01007   3.14433
    R5        3.01468   0.00229   0.00168  -0.00270  -0.00102   3.01366
    R6        3.01359  -0.00030   0.00046  -0.00108  -0.00062   3.01296
    R7        3.00921  -0.00066   0.00034  -0.00156  -0.00122   3.00799
    R8        2.74670  -0.00195  -0.00140   0.00004  -0.00136   2.74534
    R9        2.66873   0.00607   0.00407   0.00123   0.00529   2.67403
   R10        2.70346   0.01390   0.00930   0.00545   0.01475   2.71821
   R11        2.60827   0.01395   0.00835   0.00246   0.01081   2.61908
   R12        2.70604   0.00127   0.00315  -0.00483  -0.00156   2.70448
   R13        2.71118   0.00064   0.00304  -0.00424  -0.00103   2.71015
   R14        1.79972  -0.00030  -0.00104   0.00006  -0.00098   1.79873
   R15        1.80235  -0.00046  -0.00081  -0.00021  -0.00102   1.80133
   R16        2.34288   0.00516   0.00166   0.00166   0.00331   2.34619
   R17        2.71036   0.00507   0.00467  -0.00493  -0.00026   2.71011
   R18        2.72224   0.00097   0.00098  -0.00488  -0.00390   2.71833
   R19        2.71425   0.00577   0.00400   0.00122   0.00522   2.71947
   R20        2.59393   0.00159   0.00152  -0.00092   0.00060   2.59452
   R21        1.87436  -0.00041  -0.00019  -0.00101  -0.00120   1.87316
   R22        2.58074   0.00382   0.00367  -0.00281   0.00087   2.58161
   R23        1.86639  -0.00022   0.00010  -0.00059  -0.00049   1.86591
   R24        1.86633  -0.00022   0.00010  -0.00060  -0.00049   1.86584
   R25        2.94453   0.01100   0.00985   0.00682   0.01668   2.96120
   R26        2.91584   0.00746   0.00710   0.00187   0.00897   2.92482
   R27        2.13189   0.00135   0.00192   0.00004   0.00197   2.13386
   R28        2.91227   0.00487   0.00367   0.00444   0.00811   2.92038
   R29        2.14612  -0.00012   0.00210  -0.00143   0.00067   2.14679
   R30        2.12929   0.00062   0.00057   0.00157   0.00215   2.13144
   R31        2.13881   0.00077   0.00187   0.00047   0.00234   2.14115
   R32        2.90268   0.00038   0.00037   0.00229   0.00266   2.90533
   R33        2.13613   0.00042   0.00192  -0.00069   0.00122   2.13735
   R34        2.13586   0.00028   0.00135   0.00008   0.00143   2.13729
   R35        2.80885   0.00100   0.00105  -0.00081   0.00024   2.80910
   R36        2.12086   0.00054   0.00043   0.00072   0.00115   2.12200
   R37        2.12660   0.00106   0.00147   0.00019   0.00166   2.12826
   R38        2.85683   0.00091   0.00053   0.00060   0.00113   2.85795
   R39        2.86415   0.00055   0.00111  -0.00080   0.00030   2.86446
   R40        2.12643   0.00095   0.00110  -0.00032   0.00078   2.12721
   R41        2.64546   0.00052   0.00057   0.00019   0.00075   2.64621
   R42        2.64433   0.00043   0.00061  -0.00019   0.00042   2.64475
   R43        2.89647   0.00241   0.00663  -0.00313   0.00333   2.89981
   R44        2.90303   0.00142   0.00483  -0.00406   0.00067   2.90369
   R45        2.11106   0.00238   0.00206   0.00101   0.00307   2.11412
   R46        2.65159   0.00049   0.00185  -0.00052   0.00132   2.65292
   R47        2.65114   0.00077   0.00199  -0.00051   0.00147   2.65261
   R48        2.10940   0.00084  -0.00029   0.00435   0.00406   2.11346
   R49        2.10949   0.00027   0.00035   0.00036   0.00071   2.11020
   R50        2.11167   0.00005   0.00010   0.00058   0.00069   2.11235
   R51        2.10918   0.00029   0.00031   0.00040   0.00070   2.10988
   R52        2.10946   0.00027   0.00031   0.00065   0.00096   2.11042
   R53        2.10956   0.00025   0.00024   0.00059   0.00082   2.11039
   R54        2.88214   0.00085   0.00318  -0.00447  -0.00131   2.88083
   R55        2.10194   0.00085   0.00037   0.00166   0.00202   2.10397
   R56        2.11378   0.00013   0.00114  -0.00057   0.00057   2.11435
   R57        2.11601   0.00041   0.00108  -0.00014   0.00094   2.11695
   R58        2.10929   0.00076   0.00099   0.00094   0.00192   2.11122
   R59        2.10997   0.00075   0.00097   0.00088   0.00185   2.11182
   R60        2.11696   0.00044   0.00130  -0.00044   0.00086   2.11782
   R61        2.63380   0.00016   0.00019  -0.00037  -0.00018   2.63362
   R62        2.08012   0.00021   0.00024   0.00063   0.00087   2.08099
   R63        2.63396   0.00018   0.00012  -0.00020  -0.00008   2.63388
   R64        2.07826   0.00010   0.00024   0.00028   0.00051   2.07877
   R65        2.61021   0.00060   0.00025  -0.00140  -0.00114   2.60907
   R66        2.08962   0.00021   0.00074   0.00046   0.00120   2.09082
   R67        2.60991   0.00062   0.00029  -0.00146  -0.00116   2.60875
   R68        2.09042   0.00043   0.00088   0.00066   0.00154   2.09196
   R69        2.63598   0.00003   0.00026  -0.00027  -0.00001   2.63596
   R70        2.07815   0.00019   0.00039   0.00022   0.00061   2.07875
   R71        2.63565  -0.00006   0.00027  -0.00043  -0.00017   2.63549
   R72        2.07774   0.00018   0.00038   0.00015   0.00053   2.07827
   R73        2.68780   0.00158   0.00122   0.00133   0.00254   2.69034
   R74        2.07840   0.00003   0.00013   0.00043   0.00055   2.07896
   R75        2.68810   0.00159   0.00128   0.00126   0.00255   2.69065
   R76        2.07846   0.00004   0.00013   0.00044   0.00057   2.07903
   R77        2.07730   0.00021   0.00041   0.00007   0.00048   2.07778
    A1        2.04426  -0.00071  -0.00360  -0.00369  -0.00727   2.03699
    A2        1.92062  -0.00016  -0.00027   0.00110   0.00082   1.92144
    A3        1.90245  -0.00079  -0.00246   0.00251   0.00007   1.90252
    A4        1.88048   0.00224   0.00209   0.00593   0.00803   1.88851
    A5        1.89770  -0.00136  -0.00092   0.00033  -0.00054   1.89716
    A6        1.80284   0.00100   0.00637  -0.00665  -0.00027   1.80257
    A7        1.80354   0.00012  -0.00273   0.00645   0.00372   1.80725
    A8        1.80246  -0.00001   0.00097  -0.00271  -0.00173   1.80073
    A9        2.09677   0.00008   0.00202   0.00317   0.00519   2.10196
   A10        1.79286   0.00042  -0.00182   0.00473   0.00291   1.79577
   A11        1.94117  -0.00018  -0.00011  -0.00451  -0.00463   1.93654
   A12        1.99362  -0.00033   0.00084  -0.00570  -0.00484   1.98878
   A13        2.04486   0.00280   0.00668  -0.00540   0.00127   2.04613
   A14        1.99490   0.02288   0.02260   0.01625   0.03885   2.03375
   A15        1.91879   0.00073   0.00103   0.00338   0.00413   1.92292
   A16        2.06233  -0.00068   0.00226  -0.00569  -0.00343   2.05890
   A17        2.03352  -0.00046   0.00146  -0.00466  -0.00320   2.03032
   A18        2.09123   0.00524  -0.00133   0.02767   0.02503   2.11626
   A19        2.10745  -0.00271  -0.00234   0.00761   0.00369   2.11114
   A20        2.03321  -0.00221  -0.00185   0.00127  -0.00220   2.03101
   A21        2.13012  -0.00011   0.00178  -0.00710  -0.00539   2.12474
   A22        2.07743   0.00044  -0.00073   0.00499   0.00420   2.08163
   A23        2.07551  -0.00033  -0.00102   0.00171   0.00062   2.07613
   A24        2.09782   0.00020   0.00065  -0.00016   0.00041   2.09823
   A25        2.09776   0.00020   0.00064  -0.00013   0.00042   2.09818
   A26        2.08661  -0.00042  -0.00114  -0.00093  -0.00215   2.08446
   A27        1.92011  -0.00075   0.00333  -0.00998  -0.00657   1.91354
   A28        1.88862  -0.00472  -0.00510  -0.01031  -0.01531   1.87331
   A29        1.90819   0.00141  -0.00029  -0.00056  -0.00086   1.90732
   A30        1.91007   0.00781   0.00600   0.02002   0.02597   1.93604
   A31        1.88719  -0.00252  -0.00117  -0.00324  -0.00455   1.88264
   A32        1.94978  -0.00120  -0.00268   0.00388   0.00112   1.95090
   A33        1.96114   0.00153   0.00262   0.01074   0.01336   1.97450
   A34        1.97007  -0.00068   0.00280   0.00155   0.00425   1.97432
   A35        1.88446  -0.00071   0.00058  -0.01247  -0.01188   1.87258
   A36        1.87826   0.00156   0.00426   0.00254   0.00673   1.88500
   A37        1.88571  -0.00109  -0.00496  -0.00119  -0.00610   1.87961
   A38        1.88101  -0.00075  -0.00624  -0.00172  -0.00797   1.87304
   A39        2.02765   0.00106   0.00399  -0.00889  -0.00503   2.02262
   A40        1.92301  -0.00089  -0.00254  -0.00670  -0.00942   1.91359
   A41        1.88081  -0.00126  -0.00101   0.00756   0.00655   1.88736
   A42        1.88056  -0.00146  -0.00243  -0.01112  -0.01370   1.86687
   A43        1.85553   0.00281   0.00324   0.01712   0.02037   1.87590
   A44        1.89144  -0.00018  -0.00140   0.00382   0.00252   1.89396
   A45        2.03139  -0.00169   0.00192  -0.01084  -0.00893   2.02246
   A46        1.88333   0.00015   0.00069  -0.00186  -0.00116   1.88217
   A47        1.89498   0.00102  -0.00021   0.00601   0.00578   1.90076
   A48        1.87671   0.00096  -0.00147   0.00990   0.00843   1.88514
   A49        1.88905  -0.00006  -0.00132  -0.00132  -0.00263   1.88642
   A50        1.88369  -0.00032   0.00032  -0.00145  -0.00112   1.88257
   A51        1.95022  -0.00025  -0.00038  -0.00189  -0.00228   1.94794
   A52        1.93161   0.00071   0.00143  -0.00044   0.00098   1.93259
   A53        1.88321   0.00038   0.00003   0.00166   0.00169   1.88489
   A54        1.91215  -0.00054  -0.00245   0.00188  -0.00057   1.91158
   A55        1.91698  -0.00022   0.00095  -0.00245  -0.00149   1.91549
   A56        1.86765  -0.00007   0.00052   0.00134   0.00185   1.86950
   A57        1.93953  -0.00017  -0.00017  -0.00270  -0.00287   1.93666
   A58        1.89947  -0.00039  -0.00219   0.00082  -0.00136   1.89811
   A59        1.90339   0.00022  -0.00063  -0.00009  -0.00072   1.90266
   A60        1.91930   0.00073  -0.00078   0.00580   0.00503   1.92433
   A61        1.90764  -0.00041   0.00226  -0.00504  -0.00279   1.90485
   A62        1.89388   0.00002   0.00152   0.00129   0.00281   1.89669
   A63        2.09506   0.00000   0.00045  -0.00081  -0.00036   2.09470
   A64        2.10408   0.00021   0.00036   0.00053   0.00089   2.10497
   A65        2.08396  -0.00021  -0.00082   0.00029  -0.00053   2.08343
   A66        1.85101   0.00028  -0.00019  -0.00175  -0.00175   1.84926
   A67        1.91745  -0.00010   0.00073  -0.00069   0.00016   1.91761
   A68        1.91227   0.00121   0.00295   0.00453   0.00736   1.91963
   A69        1.80599  -0.00040  -0.00314   0.01121   0.00749   1.81348
   A70        1.99472  -0.00080  -0.00005  -0.00769  -0.00755   1.98717
   A71        1.97598  -0.00026  -0.00058  -0.00524  -0.00559   1.97039
   A72        2.11448  -0.00011   0.00061   0.00108   0.00170   2.11618
   A73        2.11345   0.00003   0.00160  -0.00027   0.00133   2.11478
   A74        2.05442   0.00008  -0.00237  -0.00060  -0.00296   2.05146
   A75        1.93729  -0.00041   0.00105  -0.00469  -0.00363   1.93366
   A76        1.91900   0.00016   0.00021  -0.00025  -0.00004   1.91896
   A77        1.92867   0.00021  -0.00050   0.00294   0.00244   1.93110
   A78        1.89703  -0.00010   0.00062  -0.00273  -0.00212   1.89491
   A79        1.88794   0.00025  -0.00120   0.00450   0.00330   1.89124
   A80        1.89288  -0.00010  -0.00021   0.00032   0.00010   1.89298
   A81        1.93404   0.00006   0.00050   0.00020   0.00070   1.93474
   A82        1.91648   0.00007   0.00013  -0.00030  -0.00017   1.91631
   A83        1.93149   0.00006   0.00037  -0.00091  -0.00054   1.93095
   A84        1.89341  -0.00007  -0.00011  -0.00022  -0.00033   1.89308
   A85        1.89486  -0.00007  -0.00045   0.00087   0.00042   1.89528
   A86        1.89261  -0.00006  -0.00048   0.00039  -0.00009   1.89252
   A87        1.80820   0.00031  -0.00047   0.01104   0.00992   1.81812
   A88        1.96499  -0.00022   0.00194  -0.01184  -0.00966   1.95533
   A89        1.88937   0.00032  -0.00143   0.00551   0.00418   1.89354
   A90        1.96651  -0.00025   0.00167  -0.00688  -0.00495   1.96156
   A91        1.92583  -0.00002  -0.00142   0.00505   0.00369   1.92952
   A92        1.90609  -0.00010  -0.00045  -0.00176  -0.00231   1.90378
   A93        2.07755   0.00603   0.00256   0.00621   0.00876   2.08631
   A94        1.94800  -0.00115  -0.00030  -0.00001  -0.00032   1.94767
   A95        2.25753  -0.00487  -0.00223  -0.00610  -0.00834   2.24920
   A96        1.88447  -0.00027  -0.00096   0.00686   0.00541   1.88988
   A97        1.87098  -0.00014   0.00024  -0.00060  -0.00020   1.87077
   A98        1.87590   0.00046   0.00100  -0.00245  -0.00129   1.87461
   A99        1.92700   0.00049  -0.00091   0.00271   0.00185   1.92885
   A100       1.96838  -0.00037   0.00057  -0.00627  -0.00556   1.96282
   A101       1.93311  -0.00016   0.00008   0.00006   0.00010   1.93321
   A102       1.88400  -0.00032  -0.00177   0.00629   0.00422   1.88822
   A103       1.86534   0.00012   0.00056  -0.00614  -0.00545   1.85989
   A104       1.86726   0.00020   0.00035   0.00088   0.00129   1.86855
   A105       1.97551  -0.00001   0.00135  -0.00369  -0.00227   1.97325
   A106       1.94208   0.00015  -0.00094   0.00236   0.00146   1.94354
   A107       1.92430  -0.00013   0.00041   0.00035   0.00073   1.92503
   A108       2.09801  -0.00001   0.00043  -0.00036   0.00007   2.09808
   A109       2.09071  -0.00002  -0.00053  -0.00051  -0.00104   2.08967
   A110       2.09445   0.00003   0.00010   0.00087   0.00097   2.09542
   A111       2.09919   0.00005   0.00050  -0.00025   0.00024   2.09943
   A112       2.09196   0.00000  -0.00061  -0.00016  -0.00077   2.09118
   A113       2.09203  -0.00004   0.00011   0.00042   0.00053   2.09256
   A114       2.12836   0.00007   0.00118   0.00078   0.00196   2.13032
   A115       2.07188  -0.00006  -0.00093  -0.00212  -0.00305   2.06883
   A116       2.08281  -0.00001  -0.00026   0.00134   0.00108   2.08389
   A117       2.12893   0.00005   0.00103   0.00108   0.00210   2.13104
   A118       2.07212  -0.00005  -0.00045  -0.00316  -0.00360   2.06852
   A119       2.08201   0.00001  -0.00062   0.00213   0.00151   2.08352
   A120       2.09719   0.00007   0.00006   0.00013   0.00020   2.09739
   A121       2.09066  -0.00002  -0.00009  -0.00014  -0.00023   2.09042
   A122       2.09533  -0.00004   0.00003   0.00001   0.00004   2.09537
   A123       2.09627   0.00004   0.00001   0.00007   0.00009   2.09636
   A124       2.09181   0.00000  -0.00007   0.00004  -0.00003   2.09177
   A125       2.09511  -0.00004   0.00006  -0.00011  -0.00005   2.09505
   A126       2.09595   0.00029   0.00091  -0.00020   0.00072   2.09667
   A127       2.09110  -0.00019   0.00003   0.00053   0.00056   2.09166
   A128       2.09611  -0.00010  -0.00095  -0.00032  -0.00128   2.09484
   A129       2.09555   0.00024   0.00100  -0.00045   0.00055   2.09610
   A130       2.09152  -0.00017  -0.00001   0.00066   0.00066   2.09217
   A131       2.09609  -0.00007  -0.00101  -0.00020  -0.00120   2.09489
   A132       2.09175   0.00007  -0.00019   0.00012  -0.00007   2.09168
   A133       2.09584  -0.00003   0.00010  -0.00005   0.00005   2.09589
   A134       2.09559  -0.00004   0.00009  -0.00007   0.00002   2.09561
   A135       2.11026   0.00036   0.00089   0.00029   0.00118   2.11145
   A136       2.10983   0.00037   0.00089   0.00028   0.00116   2.11100
   A137       2.06309  -0.00072  -0.00178  -0.00057  -0.00235   2.06073
    D1       -2.78054  -0.00027  -0.00054   0.01970   0.01949  -2.76106
    D2        0.71142  -0.00089   0.01658  -0.10121  -0.08498   0.62645
    D3       -0.53288   0.00034  -0.00380   0.02007   0.01661  -0.51627
    D4        2.95909  -0.00028   0.01331  -0.10085  -0.08785   2.87123
    D5        1.47362   0.00019  -0.00093   0.01979   0.01918   1.49281
    D6       -1.31760  -0.00043   0.01618  -0.10112  -0.08528  -1.40288
    D7       -0.43018  -0.00079  -0.00407   0.00798   0.00389  -0.42629
    D8        2.66643  -0.00075  -0.00791   0.01347   0.00555   2.67198
    D9       -2.67738   0.00164   0.00282   0.01066   0.01348  -2.66390
   D10        0.41923   0.00169  -0.00102   0.01614   0.01514   0.43437
   D11        1.61169  -0.00082  -0.00225   0.00698   0.00473   1.61642
   D12       -1.57488  -0.00077  -0.00609   0.01246   0.00638  -1.56850
   D13        1.25221  -0.00009   0.00151   0.01247   0.01398   1.26619
   D14        3.11564   0.00040  -0.00101   0.01874   0.01774   3.13338
   D15       -0.92234  -0.00001   0.00265   0.01075   0.01338  -0.90897
   D16       -2.96070   0.00131  -0.00846   0.05372   0.04526  -2.91544
   D17        1.45180   0.00115  -0.00810   0.05312   0.04502   1.49682
   D18       -0.68817   0.00138  -0.00795   0.05937   0.05141  -0.63676
   D19        2.99591  -0.00137   0.01018  -0.05733  -0.04715   2.94876
   D20       -1.41577  -0.00110   0.00697  -0.04974  -0.04278  -1.45854
   D21        0.68848  -0.00122   0.00609  -0.05513  -0.04905   0.63943
   D22        1.81970  -0.00174  -0.00531   0.06625   0.06089   1.88059
   D23       -2.37750   0.00446   0.00080   0.07849   0.07931  -2.29819
   D24       -0.25028   0.00094  -0.00570   0.07651   0.07084  -0.17944
   D25        2.68999   0.00060   0.00609  -0.00297   0.00338   2.69337
   D26       -1.65221   0.00024   0.00270   0.00878   0.01122  -1.64100
   D27        0.52898   0.00068   0.00453   0.00479   0.00933   0.53831
   D28       -0.03985   0.00044   0.00452  -0.00371   0.00085  -0.03900
   D29        3.11565  -0.00022   0.00041  -0.01086  -0.01048   3.10517
   D30       -0.11309  -0.00009  -0.00550   0.03435   0.02893  -0.08416
   D31        1.96312   0.00026  -0.00696   0.04088   0.03391   1.99703
   D32       -2.24122   0.00024  -0.00620   0.03934   0.03324  -2.20798
   D33       -0.18897   0.00008  -0.00091   0.01278   0.01189  -0.17708
   D34       -2.31928   0.00022  -0.00185   0.01716   0.01535  -2.30393
   D35        1.90276   0.00020  -0.00278   0.01943   0.01662   1.91937
   D36        1.22217   0.00189   0.02097  -0.10868  -0.08793   1.13425
   D37       -2.91675  -0.00001   0.01860  -0.13587  -0.11742  -3.03417
   D38       -0.85628  -0.00146   0.01494  -0.13058  -0.11585  -0.97213
   D39       -2.25531   0.00230   0.00444   0.00819   0.01280  -2.24251
   D40       -0.11105   0.00041   0.00207  -0.01900  -0.01669  -0.12774
   D41        1.94942  -0.00105  -0.00158  -0.01371  -0.01512   1.93430
   D42       -2.20867   0.00109  -0.01694   0.15301   0.13562  -2.07305
   D43       -0.09845   0.00131  -0.01703   0.15718   0.13971   0.04127
   D44        1.93893   0.00155  -0.01639   0.15766   0.14084   2.07977
   D45        1.27214  -0.00096  -0.00049   0.03089   0.03083   1.30297
   D46       -2.90082  -0.00074  -0.00058   0.03506   0.03492  -2.86590
   D47       -0.86345  -0.00050   0.00006   0.03554   0.03605  -0.82740
   D48       -2.01818   0.00169  -0.00347   0.05541   0.05199  -1.96620
   D49        2.13700  -0.00100  -0.01336   0.04282   0.02946   2.16646
   D50        0.05963   0.00081  -0.00766   0.05228   0.04460   0.10424
   D51        1.10683   0.00138   0.00193   0.02643   0.02838   1.13521
   D52       -1.02117  -0.00131  -0.00795   0.01383   0.00585  -1.01532
   D53       -3.09854   0.00050  -0.00226   0.02329   0.02100  -3.07754
   D54        3.13786   0.00037   0.00376  -0.00105   0.00271   3.14057
   D55        0.01199  -0.00049  -0.00090  -0.00927  -0.01013   0.00186
   D56        0.01283   0.00067  -0.00164   0.02788   0.02621   0.03904
   D57       -3.11304  -0.00019  -0.00629   0.01966   0.01336  -3.09967
   D58        3.11793  -0.00018   0.00149  -0.01294  -0.01144   3.10648
   D59       -0.02478  -0.00020   0.00273  -0.01684  -0.01411  -0.03889
   D60        0.02446   0.00019  -0.00273   0.01659   0.01386   0.03832
   D61       -3.11825   0.00018  -0.00149   0.01269   0.01119  -3.10705
   D62        1.14852  -0.00097  -0.00205  -0.00368  -0.00579   1.14273
   D63       -2.95528   0.00032   0.00657   0.00737   0.01393  -2.94135
   D64       -0.92857  -0.00031  -0.00109   0.00606   0.00494  -0.92363
   D65       -0.92435   0.00049  -0.00155   0.00275   0.00120  -0.92315
   D66        1.25503   0.00178   0.00708   0.01379   0.02092   1.27595
   D67       -3.00144   0.00115  -0.00059   0.01249   0.01193  -2.98951
   D68       -3.05183  -0.00121  -0.00118  -0.01210  -0.01329  -3.06513
   D69       -0.87245   0.00007   0.00745  -0.00105   0.00643  -0.86602
   D70        1.15426  -0.00055  -0.00022  -0.00236  -0.00256   1.15170
   D71        1.51316  -0.00199  -0.00982   0.00186  -0.00790   1.50526
   D72       -0.65315  -0.00039  -0.00733   0.02616   0.01879  -0.63436
   D73       -2.67786  -0.00088  -0.00613   0.01857   0.01247  -2.66539
   D74       -2.67773  -0.00116  -0.00538  -0.00471  -0.01011  -2.68784
   D75        1.43914   0.00044  -0.00289   0.01959   0.01658   1.45573
   D76       -0.58557  -0.00005  -0.00170   0.01200   0.01027  -0.57530
   D77       -0.58830   0.00009  -0.00461   0.00692   0.00239  -0.58591
   D78       -2.75461   0.00169  -0.00212   0.03122   0.02908  -2.72553
   D79        1.50387   0.00120  -0.00093   0.02363   0.02277   1.52663
   D80       -1.34771   0.00141   0.00349   0.00193   0.00541  -1.34230
   D81        0.78837   0.00105   0.00109   0.00270   0.00378   0.79214
   D82        2.82640   0.00158   0.00253   0.00503   0.00755   2.83394
   D83        2.76146  -0.00123  -0.00509  -0.01471  -0.01979   2.74167
   D84       -1.38565  -0.00158  -0.00749  -0.01394  -0.02142  -1.40707
   D85        0.65238  -0.00105  -0.00605  -0.01161  -0.01765   0.63473
   D86        0.73166  -0.00038   0.00174  -0.01375  -0.01201   0.71965
   D87        2.86774  -0.00073  -0.00066  -0.01298  -0.01364   2.85410
   D88       -1.37742  -0.00020   0.00077  -0.01065  -0.00987  -1.38729
   D89        1.28883  -0.00013  -0.00723   0.11034   0.10309   1.39192
   D90       -2.87838   0.00042  -0.00973   0.11639   0.10664  -2.77173
   D91       -0.81523   0.00034  -0.00952   0.11836   0.10882  -0.70640
   D92       -0.82491   0.00008  -0.00827   0.11238   0.10411  -0.72080
   D93        1.29107   0.00062  -0.01077   0.11843   0.10766   1.39873
   D94       -2.92897   0.00055  -0.01056   0.12040   0.10984  -2.81912
   D95       -2.85567  -0.00002  -0.00721   0.10956   0.10236  -2.75331
   D96       -0.73968   0.00053  -0.00972   0.11561   0.10591  -0.63377
   D97        1.32346   0.00046  -0.00950   0.11759   0.10809   1.43156
   D98       -1.52073   0.00033  -0.00561   0.03729   0.03167  -1.48905
   D99        1.63587   0.00031  -0.00502   0.03636   0.03134   1.66721
   D100       2.61528  -0.00002  -0.00545   0.03782   0.03238   2.64766
   D101      -0.51131  -0.00005  -0.00485   0.03689   0.03204  -0.47927
   D102       0.56857   0.00050  -0.00518   0.03652   0.03134   0.59991
   D103      -2.55801   0.00048  -0.00459   0.03559   0.03100  -2.52701
   D104      -0.98240  -0.00022   0.00117   0.00237   0.00354  -0.97886
   D105      -3.08202   0.00007  -0.00043   0.00897   0.00854  -3.07348
   D106       1.11221  -0.00003   0.00002   0.00688   0.00690   1.11911
   D107      -3.08672  -0.00010   0.00454  -0.00076   0.00378  -3.08293
   D108       1.09685   0.00019   0.00294   0.00585   0.00879   1.10564
   D109      -0.99211   0.00008   0.00339   0.00376   0.00715  -0.98497
   D110       1.11914  -0.00032   0.00176  -0.00275  -0.00098   1.11817
   D111      -0.98048  -0.00003   0.00017   0.00386   0.00403  -0.97645
   D112      -3.06944  -0.00013   0.00061   0.00177   0.00239  -3.06705
   D113       1.04052   0.00007  -0.00130   0.01052   0.00922   1.04974
   D114       3.13191   0.00007  -0.00104   0.01018   0.00914   3.14105
   D115      -1.06249   0.00008  -0.00132   0.00990   0.00858  -1.05391
   D116      -3.11435   0.00007  -0.00339   0.01135   0.00796  -3.10639
   D117      -1.02296   0.00007  -0.00313   0.01101   0.00788  -1.01508
   D118       1.06583   0.00007  -0.00340   0.01073   0.00732   1.07315
   D119      -1.02861   0.00001  -0.00017   0.00942   0.00926  -1.01935
   D120       1.06278   0.00001   0.00010   0.00908   0.00918   1.07196
   D121      -3.13162   0.00002  -0.00018   0.00880   0.00862  -3.12300
   D122      -3.12825  -0.00002   0.00003   0.00049   0.00053  -3.12772
   D123       0.01965  -0.00001   0.00023   0.00097   0.00120   0.02084
   D124      -0.00149   0.00001  -0.00054   0.00142   0.00088  -0.00061
   D125      -3.13678   0.00002  -0.00035   0.00189   0.00154  -3.13524
   D126       3.12787   0.00002  -0.00006  -0.00053  -0.00058   3.12728
   D127      -0.01639   0.00000  -0.00029  -0.00099  -0.00129  -0.01768
   D128       0.00119  -0.00001   0.00052  -0.00144  -0.00092   0.00026
   D129       3.14012  -0.00003   0.00028  -0.00191  -0.00163   3.13849
   D130       1.56337  -0.00012  -0.01004   0.07455   0.06451   1.62787
   D131      -0.56625   0.00010  -0.01283   0.08227   0.06946  -0.49679
   D132      -2.67508   0.00015  -0.01252   0.08820   0.07561  -2.59947
   D133      -0.45471   0.00004  -0.00943   0.07117   0.06178  -0.39293
   D134      -2.58432   0.00027  -0.01221   0.07888   0.06674  -2.51759
   D135       1.59003   0.00031  -0.01190   0.08482   0.07289   1.66292
   D136      -2.61129   0.00111  -0.00650   0.07435   0.06794  -2.54335
   D137       1.54228   0.00133  -0.00929   0.08207   0.07290   1.61518
   D138      -0.56655   0.00138  -0.00898   0.08800   0.07905  -0.48751
   D139      -1.60838  -0.00024   0.01042  -0.06986  -0.05940  -1.66778
   D140       2.63458  -0.00018   0.01119  -0.07463  -0.06335   2.57123
   D141       0.46163  -0.00007   0.01136  -0.07215  -0.06079   0.40084
   D142       0.36190  -0.00015   0.00895  -0.06662  -0.05762   0.30428
   D143      -1.67832  -0.00009   0.00973  -0.07138  -0.06158  -1.73990
   D144       2.43191   0.00002   0.00990  -0.06891  -0.05902   2.37289
   D145       2.53075  -0.00155   0.00645  -0.07151  -0.06510   2.46564
   D146       0.49053  -0.00150   0.00722  -0.07628  -0.06906   0.42147
   D147      -1.68243  -0.00139   0.00739  -0.07380  -0.06650  -1.74892
   D148       3.10996   0.00004  -0.00154   0.00156   0.00000   3.10996
   D149      -0.01389   0.00002  -0.00103   0.00173   0.00070  -0.01319
   D150       0.01187   0.00000   0.00205  -0.00375  -0.00169   0.01018
   D151      -3.11197  -0.00003   0.00257  -0.00358  -0.00100  -3.11297
   D152      -3.11060  -0.00002   0.00172  -0.00147   0.00025  -3.11035
   D153       0.01388  -0.00006  -0.00077   0.00177   0.00100   0.01488
   D154      -0.01249   0.00003  -0.00191   0.00387   0.00196  -0.01053
   D155       3.11199  -0.00001  -0.00439   0.00711   0.00271   3.11470
   D156       0.40834  -0.00012   0.00675  -0.05411  -0.04741   0.36092
   D157       2.46922  -0.00020   0.00708  -0.05978  -0.05275   2.41647
   D158      -1.63553  -0.00025   0.00791  -0.06029  -0.05237  -1.68791
   D159       2.53694  -0.00032   0.00972  -0.06513  -0.05549   2.48145
   D160      -1.68536  -0.00040   0.01005  -0.07080  -0.06083  -1.74619
   D161       0.49307  -0.00046   0.01089  -0.07132  -0.06045   0.43262
   D162      -1.61071  -0.00064   0.00927  -0.06856  -0.05927  -1.66997
   D163       0.45018  -0.00072   0.00960  -0.07423  -0.06460   0.38557
   D164       2.62861  -0.00078   0.01044  -0.07474  -0.06423   2.56439
   D165       0.00120   0.00000   0.00022  -0.00034  -0.00012   0.00108
   D166      -3.13676   0.00000   0.00042  -0.00066  -0.00024  -3.13700
   D167       3.13648  -0.00002   0.00002  -0.00082  -0.00079   3.13568
   D168      -0.00148  -0.00002   0.00022  -0.00114  -0.00091  -0.00240
   D169      -0.00059   0.00000  -0.00018   0.00038   0.00021  -0.00038
   D170       3.13830  -0.00001  -0.00041   0.00064   0.00023   3.13853
   D171      -3.13952   0.00003   0.00006   0.00085   0.00091  -3.13861
   D172      -0.00063   0.00002  -0.00017   0.00111   0.00094   0.00031
   D173      -0.00428  -0.00001  -0.00122   0.00226   0.00104  -0.00324
   D174      -3.13848   0.00001   0.00000   0.00022   0.00022  -3.13826
   D175       3.11946   0.00001  -0.00175   0.00205   0.00031   3.11976
   D176      -0.01475   0.00003  -0.00053   0.00001  -0.00052  -0.01527
   D177       0.00548  -0.00003   0.00094  -0.00249  -0.00156   0.00392
   D178       3.13884  -0.00005  -0.00065   0.00028  -0.00037   3.13847
   D179      -3.11890   0.00001   0.00344  -0.00570  -0.00227  -3.12117
   D180       0.01446  -0.00001   0.00185  -0.00293  -0.00109   0.01337
   D181      -0.00059  -0.00001   0.00013  -0.00073  -0.00060  -0.00120
   D182      -3.13928   0.00000   0.00029  -0.00080  -0.00051  -3.13979
   D183       3.13736  -0.00001  -0.00007  -0.00041  -0.00048   3.13688
   D184      -0.00133   0.00000   0.00009  -0.00048  -0.00039  -0.00172
   D185       0.00029   0.00000  -0.00015   0.00071   0.00056   0.00085
   D186       3.13898   0.00000  -0.00031   0.00078   0.00046   3.13944
   D187      -3.13860   0.00001   0.00008   0.00045   0.00053  -3.13806
   D188       0.00009   0.00001  -0.00008   0.00052   0.00044   0.00053
   D189       3.13745   0.00000   0.00135  -0.00453  -0.00318   3.13427
   D190      -0.00306   0.00001   0.00015  -0.00074  -0.00059  -0.00365
   D191      -0.01156  -0.00002   0.00014  -0.00248  -0.00234  -0.01390
   D192       3.13112  -0.00001  -0.00107   0.00131   0.00025   3.13137
   D193      -3.13803   0.00002  -0.00122   0.00465   0.00343  -3.13461
   D194       0.00247   0.00001  -0.00001   0.00085   0.00084   0.00331
   D195       0.01181   0.00005   0.00037   0.00186   0.00223   0.01404
   D196      -3.13087   0.00004   0.00157  -0.00193  -0.00036  -3.13122
         Item               Value     Threshold  Converged?
 Maximum Force            0.022881     0.000450     NO 
 RMS     Force            0.002022     0.000300     NO 
 Maximum Displacement     0.582048     0.001800     NO 
 RMS     Displacement     0.131744     0.001200     NO 
 Predicted change in Energy=-3.544703D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        3.366885    0.057866   -0.560621
      2         15           0       -0.002244   -3.000601   -1.978038
      3          8           0       -0.243189   -2.111398   -0.676301
      4          8           0       -3.767309   -0.387374    1.631848
      5          8           0       -6.485249    0.716358    2.876852
      6          8           0        4.524255   -0.705737   -0.820744
      7          8           0        2.604016    0.464067   -1.686740
      8          8           0        1.578441   -3.207891   -2.001444
      9          8           0       -0.541907   -4.433644   -1.543474
     10          8           0       -3.806134   -0.957666   -0.566370
     11          8           0       -0.487162   -2.555729   -3.273219
     12          7           0        2.374094   -0.754041    0.465993
     13          7           0       -1.925136    0.106878    0.379411
     14          7           0        4.929853    4.864577    2.424962
     15          6           0        0.150961   -0.753740   -0.737408
     16          6           0       -1.119439    0.160616   -0.811772
     17          6           0        0.973504   -0.454495    0.539069
     18          6           0        2.909576   -1.567375    1.524753
     19          6           0       -0.657671    1.591750   -1.167977
     20          6           0        2.556126   -3.062504    1.466672
     21          6           0       -1.754095    2.382895   -1.785761
     22          6           0       -5.108494   -0.895992    1.739417
     23          6           0        3.794071    1.409870    0.310120
     24          6           0        3.438347   -3.788947    0.476111
     25          6           0        2.721960   -3.656612    2.851303
     26          6           0       -5.279204   -1.329528    3.201480
     27          6           0       -3.182298   -0.444995    0.376732
     28          6           0       -6.117030    0.251464    1.574365
     29          6           0       -5.884457   -0.108445    3.884587
     30          6           0       -1.990734    2.295599   -3.163171
     31          6           0       -2.546637    3.232562   -1.005599
     32          6           0        4.955846    1.431669    1.097922
     33          6           0        3.033227    2.587576    0.242996
     34          6           0       -3.006882    3.048103   -3.749218
     35          6           0       -3.561894    3.984242   -1.594557
     36          6           0        5.345639    2.556094    1.797886
     37          6           0        3.389943    3.731452    0.928598
     38          6           0       -3.793359    3.893750   -2.966875
     39          6           0        4.564903    3.744804    1.732704
     40          1           0        0.756089   -0.583005   -1.675353
     41          1           0       -1.762475   -0.211015   -1.671402
     42          1           0        0.503362   -1.042564    1.378899
     43          1           0        0.860355    0.649857    0.765781
     44          1           0        4.036364   -1.473104    1.498073
     45          1           0        2.550756   -1.160083    2.516989
     46          1           0       -0.277709    2.125354   -0.255926
     47          1           0        0.204822    1.510092   -1.887573
     48          1           0        1.480590   -3.173210    1.153454
     49          1           0       -1.551841    0.446178    1.232682
     50          1           0       -5.264506   -1.722124    1.001340
     51          1           0        3.368945   -3.319045   -0.536400
     52          1           0        3.121384   -4.856621    0.395143
     53          1           0        4.506333   -3.760749    0.804909
     54          1           0        2.047759   -3.151346    3.583924
     55          1           0        2.468652   -4.744063    2.829108
     56          1           0        3.776173   -3.546708    3.203050
     57          1           0       -4.313107   -1.637371    3.661354
     58          1           0       -5.991432   -2.191772    3.235105
     59          1           0       -7.051526   -0.115642    1.077484
     60          1           0       -5.687877    1.120271    1.018347
     61          1           0       -6.695219   -0.368729    4.608314
     62          1           0       -5.096983    0.509397    4.388703
     63          1           0       -1.374599    1.624385   -3.781656
     64          1           0       -2.369015    3.304568    0.077615
     65          1           0        5.582689    0.520951    1.140555
     66          1           0        2.127982    2.596375   -0.394143
     67          1           0       -3.189322    2.970686   -4.831248
     68          1           0       -4.182226    4.647442   -0.974191
     69          1           0        6.264936    2.533700    2.401784
     70          1           0        2.768104    4.635390    0.847345
     71          1           0       -4.595770    4.485511   -3.430434
     72          1           0        1.971564   -3.553663   -2.796372
     73          1           0       -0.637758   -5.078130   -2.239233
     74          1           0        4.396564    5.692035    2.348381
     75          1           0        5.762218    4.871240    2.956004
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0910986      0.0558787      0.0484427
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2677.8468109834 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.673916422635     A.U. after   14 cycles
             Convg  =    0.5626D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000994229    0.002826124    0.000476343
      2       15          -0.000519818    0.000392340    0.003588357
      3        8          -0.001918282    0.001054473   -0.000466193
      4        8           0.000258556    0.000448411    0.001190847
      5        8          -0.000081562    0.000399421   -0.000263564
      6        8           0.000735325    0.000074743    0.000280269
      7        8           0.002122345   -0.001079745    0.000603746
      8        8          -0.000574068    0.002430147   -0.001857069
      9        8           0.002622481    0.000961056   -0.000712659
     10        8          -0.000035800   -0.000068605   -0.000669589
     11        8           0.000075394    0.000888436   -0.000077924
     12        7           0.001567728   -0.003937605    0.000702178
     13        7           0.000913941   -0.001833046   -0.000002776
     14        7           0.000580285   -0.001381031   -0.001946335
     15        6          -0.002148529   -0.002476846   -0.000845245
     16        6           0.001589848    0.001054037    0.000774886
     17        6          -0.002360407   -0.001876478   -0.000509336
     18        6           0.001616209    0.002646827   -0.000739655
     19        6           0.000744322    0.000990037   -0.000875104
     20        6           0.001122531    0.000389707   -0.001424414
     21        6          -0.000311643   -0.000476848    0.000098460
     22        6           0.001977470   -0.001210439   -0.000484276
     23        6           0.001622671   -0.002520351   -0.001014953
     24        6           0.000664264    0.000327693    0.000088644
     25        6          -0.000464174    0.000499674    0.000327817
     26        6          -0.002202181    0.000431634    0.001262461
     27        6          -0.001512104    0.001557230   -0.000832649
     28        6          -0.000302234    0.000515502    0.000472085
     29        6           0.000219617   -0.000684011    0.000270121
     30        6          -0.000133562    0.000398510    0.000102187
     31        6           0.000422165   -0.000029308   -0.000105782
     32        6          -0.000128696    0.001230599    0.000810746
     33        6          -0.001090654    0.000635289    0.000646127
     34        6          -0.000049182   -0.000030648    0.000108231
     35        6          -0.000123455   -0.000134496    0.000021815
     36        6           0.000209347   -0.000637816   -0.000547734
     37        6           0.000301839   -0.000509452   -0.000562053
     38        6           0.000022003    0.000049870   -0.000073654
     39        6          -0.000807344    0.001648208    0.001615894
     40        1          -0.001839617   -0.000198955    0.001019052
     41        1           0.000388627   -0.000029583    0.000124976
     42        1          -0.000469357   -0.000291791   -0.000582079
     43        1          -0.000451268    0.000980380    0.000198258
     44        1          -0.000138652   -0.000204933   -0.000258767
     45        1           0.000484584   -0.000132281    0.000351734
     46        1          -0.000014966    0.000437933   -0.000157677
     47        1           0.000059612    0.000024879   -0.000011184
     48        1          -0.000242953    0.000525632   -0.000196781
     49        1           0.000110704    0.000165002    0.000237817
     50        1          -0.001040085    0.000252317   -0.000058315
     51        1          -0.000218695   -0.000096172   -0.000487063
     52        1           0.000027215   -0.000070541    0.000117786
     53        1          -0.000428806   -0.000081610    0.000095193
     54        1          -0.000075965    0.000073562    0.000039248
     55        1           0.000118399    0.000007007   -0.000094677
     56        1          -0.000101546   -0.000058331   -0.000090039
     57        1           0.000993827   -0.000609065   -0.000355253
     58        1           0.001125184    0.000642395   -0.000576413
     59        1           0.000076878   -0.000695661    0.000529161
     60        1           0.000440625   -0.000362463    0.000014552
     61        1          -0.000362807    0.000269051   -0.000227220
     62        1          -0.000210394    0.000329530   -0.000742204
     63        1          -0.000054988   -0.000062793    0.000013326
     64        1          -0.000091329   -0.000068105    0.000040019
     65        1           0.000048012   -0.000145684   -0.000176326
     66        1          -0.000033854   -0.000165636   -0.000171090
     67        1          -0.000007912   -0.000011711   -0.000009044
     68        1          -0.000010906    0.000004932    0.000008400
     69        1          -0.000155321    0.000019674    0.000148676
     70        1           0.000086906    0.000168762    0.000144008
     71        1          -0.000027330   -0.000032173    0.000016045
     72        1           0.000180328   -0.002271054    0.001161221
     73        1          -0.002128550   -0.000904491    0.000256672
     74        1           0.000195996   -0.000167490    0.000121303
     75        1           0.000137990   -0.000203774    0.000126437
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003937605 RMS     0.000930005

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.009397150 RMS     0.001039938
 Search for a local minimum.
 Step number   8 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    7    8
 DE= -2.87D-03 DEPred=-3.54D-03 R= 8.09D-01
 SS=  1.41D+00  RLast= 6.27D-01 DXNew= 1.2000D+00 1.8798D+00
 Trust test= 8.09D-01 RLast= 6.27D-01 DXMaxT set to 1.20D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00234   0.00355   0.00363   0.00377
     Eigenvalues ---    0.00384   0.00446   0.00576   0.00656   0.00689
     Eigenvalues ---    0.00754   0.00880   0.00922   0.00942   0.01028
     Eigenvalues ---    0.01389   0.01414   0.01550   0.01554   0.01567
     Eigenvalues ---    0.01575   0.01967   0.02000   0.02046   0.02134
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02731   0.02862   0.02987   0.03187   0.03351
     Eigenvalues ---    0.03530   0.03803   0.03853   0.04102   0.04149
     Eigenvalues ---    0.04347   0.04514   0.04652   0.04809   0.04929
     Eigenvalues ---    0.05001   0.05076   0.05197   0.05403   0.05407
     Eigenvalues ---    0.05516   0.05570   0.05578   0.05608   0.05662
     Eigenvalues ---    0.05694   0.05797   0.05877   0.05978   0.06470
     Eigenvalues ---    0.06922   0.07065   0.08277   0.08313   0.09199
     Eigenvalues ---    0.09721   0.09787   0.09908   0.10303   0.10943
     Eigenvalues ---    0.11421   0.11520   0.11680   0.12232   0.12724
     Eigenvalues ---    0.12776   0.13133   0.13261   0.13521   0.13810
     Eigenvalues ---    0.15065   0.15886   0.15922   0.15994   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16005
     Eigenvalues ---    0.16043   0.16151   0.16475   0.16522   0.17228
     Eigenvalues ---    0.18745   0.18913   0.20222   0.20423   0.21141
     Eigenvalues ---    0.21423   0.21908   0.21968   0.21999   0.22000
     Eigenvalues ---    0.22001   0.22088   0.22377   0.22724   0.23285
     Eigenvalues ---    0.23522   0.23607   0.24236   0.24814   0.24951
     Eigenvalues ---    0.24976   0.24997   0.24998   0.25000   0.25038
     Eigenvalues ---    0.27407   0.27617   0.28381   0.28777   0.29053
     Eigenvalues ---    0.29096   0.29480   0.29522   0.30505   0.31007
     Eigenvalues ---    0.31568   0.32934   0.33481   0.33873   0.33899
     Eigenvalues ---    0.33947   0.33994   0.34087   0.34105   0.34136
     Eigenvalues ---    0.34180   0.34190   0.34205   0.34210   0.34211
     Eigenvalues ---    0.34223   0.34236   0.34242   0.34248   0.34354
     Eigenvalues ---    0.34382   0.34393   0.34495   0.34513   0.34658
     Eigenvalues ---    0.35080   0.35160   0.35173   0.35183   0.35206
     Eigenvalues ---    0.35249   0.35255   0.35270   0.35278   0.35376
     Eigenvalues ---    0.36671   0.38312   0.39193   0.39704   0.41390
     Eigenvalues ---    0.42069   0.42114   0.42344   0.42888   0.44700
     Eigenvalues ---    0.45011   0.45752   0.45853   0.45903   0.46464
     Eigenvalues ---    0.46468   0.46474   0.46480   0.46485   0.46487
     Eigenvalues ---    0.46799   0.47514   0.47995   0.48320   0.48435
     Eigenvalues ---    0.50844   0.51126   0.51249   0.66379   0.75176
     Eigenvalues ---    0.87579   0.92656   0.94189   0.954121000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.69426872D-03 EMin= 2.30319119D-03
 Quartic linear search produced a step of  0.04127.
 Iteration  1 RMS(Cart)=  0.07753147 RMS(Int)=  0.00139769
 Iteration  2 RMS(Cart)=  0.00313973 RMS(Int)=  0.00008329
 Iteration  3 RMS(Cart)=  0.00000308 RMS(Int)=  0.00008328
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008328
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66596   0.00069  -0.00032  -0.00253  -0.00285   2.66311
    R2        2.68255  -0.00038  -0.00023  -0.00286  -0.00309   2.67947
    R3        3.10443   0.00207  -0.00021   0.00144   0.00123   3.10566
    R4        3.14433   0.00227  -0.00042   0.00353   0.00312   3.14745
    R5        3.01366   0.00277  -0.00004   0.00465   0.00460   3.01826
    R6        3.01296  -0.00046  -0.00003  -0.00178  -0.00180   3.01116
    R7        3.00799  -0.00006  -0.00005  -0.00154  -0.00159   3.00640
    R8        2.74534  -0.00051  -0.00006  -0.00200  -0.00206   2.74328
    R9        2.67403   0.00331   0.00022   0.00905   0.00927   2.68329
   R10        2.71821  -0.00079   0.00061   0.00290   0.00351   2.72172
   R11        2.61908  -0.00128   0.00045   0.00117   0.00162   2.62069
   R12        2.70448   0.00057  -0.00006  -0.00090  -0.00085   2.70363
   R13        2.71015   0.00012  -0.00004  -0.00205  -0.00192   2.70822
   R14        1.79873   0.00056  -0.00004   0.00051   0.00047   1.79920
   R15        1.80133   0.00022  -0.00004  -0.00027  -0.00032   1.80101
   R16        2.34619  -0.00050   0.00014   0.00060   0.00074   2.34693
   R17        2.71011   0.00609  -0.00001   0.01553   0.01552   2.72563
   R18        2.71833   0.00497  -0.00016   0.01131   0.01115   2.72948
   R19        2.71947  -0.00003   0.00022   0.00114   0.00136   2.72082
   R20        2.59452   0.00105   0.00002   0.00147   0.00150   2.59602
   R21        1.87316  -0.00018  -0.00005  -0.00140  -0.00145   1.87171
   R22        2.58161   0.00260   0.00004   0.00469   0.00473   2.58633
   R23        1.86591   0.00004  -0.00002  -0.00080  -0.00082   1.86509
   R24        1.86584   0.00004  -0.00002  -0.00080  -0.00082   1.86502
   R25        2.96120  -0.00312   0.00069  -0.00328  -0.00259   2.95861
   R26        2.92482   0.00371   0.00037   0.01329   0.01366   2.93848
   R27        2.13386   0.00009   0.00008   0.00112   0.00120   2.13506
   R28        2.92038  -0.00094   0.00033   0.00006   0.00039   2.92077
   R29        2.14679  -0.00018   0.00003  -0.00062  -0.00059   2.14620
   R30        2.13144   0.00041   0.00009   0.00246   0.00255   2.13398
   R31        2.14115  -0.00099   0.00010  -0.00174  -0.00164   2.13951
   R32        2.90533   0.00104   0.00011   0.00397   0.00408   2.90941
   R33        2.13735  -0.00017   0.00005  -0.00012  -0.00007   2.13728
   R34        2.13729  -0.00040   0.00006  -0.00043  -0.00037   2.13691
   R35        2.80910   0.00057   0.00001   0.00135   0.00136   2.81045
   R36        2.12200  -0.00001   0.00005   0.00091   0.00096   2.12296
   R37        2.12826   0.00003   0.00007   0.00095   0.00102   2.12928
   R38        2.85795  -0.00009   0.00005   0.00034   0.00038   2.85834
   R39        2.86446   0.00004   0.00001  -0.00009  -0.00008   2.86438
   R40        2.12721   0.00020   0.00003   0.00145   0.00148   2.12869
   R41        2.64621   0.00019   0.00003   0.00059   0.00062   2.64683
   R42        2.64475   0.00005   0.00002   0.00012   0.00014   2.64488
   R43        2.89981   0.00015   0.00014  -0.00069  -0.00071   2.89910
   R44        2.90369   0.00012   0.00003  -0.00145  -0.00152   2.90218
   R45        2.11412   0.00039   0.00013   0.00244   0.00257   2.11669
   R46        2.65292  -0.00001   0.00005  -0.00050  -0.00044   2.65248
   R47        2.65261   0.00025   0.00006   0.00018   0.00024   2.65285
   R48        2.11346  -0.00032   0.00017   0.00171   0.00187   2.11533
   R49        2.11020  -0.00005   0.00003   0.00048   0.00051   2.11071
   R50        2.11235  -0.00044   0.00003  -0.00059  -0.00056   2.11179
   R51        2.10988  -0.00002   0.00003   0.00062   0.00065   2.11053
   R52        2.11042  -0.00004   0.00004   0.00060   0.00064   2.11105
   R53        2.11039  -0.00008   0.00003   0.00048   0.00052   2.11090
   R54        2.88083   0.00032  -0.00005  -0.00097  -0.00102   2.87981
   R55        2.10397   0.00073   0.00008   0.00311   0.00319   2.10716
   R56        2.11435  -0.00032   0.00002  -0.00096  -0.00093   2.11342
   R57        2.11695   0.00000   0.00004   0.00028   0.00032   2.11727
   R58        2.11122   0.00048   0.00008   0.00205   0.00213   2.11335
   R59        2.11182   0.00048   0.00008   0.00208   0.00215   2.11397
   R60        2.11782   0.00002   0.00004   0.00026   0.00030   2.11812
   R61        2.63362   0.00009  -0.00001  -0.00001  -0.00001   2.63361
   R62        2.08099  -0.00005   0.00004   0.00037   0.00040   2.08140
   R63        2.63388   0.00017   0.00000   0.00023   0.00023   2.63410
   R64        2.07877  -0.00007   0.00002   0.00015   0.00017   2.07894
   R65        2.60907   0.00077  -0.00005   0.00102   0.00097   2.61004
   R66        2.09082  -0.00013   0.00005   0.00008   0.00013   2.09095
   R67        2.60875   0.00072  -0.00005   0.00091   0.00086   2.60961
   R68        2.09196  -0.00002   0.00006   0.00053   0.00060   2.09256
   R69        2.63596   0.00005   0.00000  -0.00017  -0.00017   2.63580
   R70        2.07875  -0.00001   0.00002   0.00034   0.00036   2.07912
   R71        2.63549  -0.00001  -0.00001  -0.00036  -0.00037   2.63512
   R72        2.07827   0.00000   0.00002   0.00032   0.00034   2.07861
   R73        2.69034   0.00003   0.00010   0.00111   0.00121   2.69156
   R74        2.07896  -0.00020   0.00002  -0.00024  -0.00022   2.07874
   R75        2.69065   0.00006   0.00011   0.00116   0.00127   2.69192
   R76        2.07903  -0.00021   0.00002  -0.00025  -0.00022   2.07881
   R77        2.07778   0.00004   0.00002   0.00044   0.00046   2.07824
    A1        2.03699  -0.00058  -0.00030  -0.00581  -0.00624   2.03075
    A2        1.92144  -0.00024   0.00003   0.00015   0.00016   1.92160
    A3        1.90252  -0.00014   0.00000  -0.00455  -0.00458   1.89794
    A4        1.88851   0.00261   0.00033   0.02140   0.02173   1.91024
    A5        1.89716  -0.00152  -0.00002  -0.00955  -0.00961   1.88755
    A6        1.80257  -0.00011  -0.00001  -0.00118  -0.00118   1.80140
    A7        1.80725   0.00010   0.00015   0.00140   0.00155   1.80881
    A8        1.80073   0.00000  -0.00007  -0.00097  -0.00105   1.79968
    A9        2.10196  -0.00029   0.00021  -0.00047  -0.00026   2.10170
   A10        1.79577   0.00052   0.00012   0.00481   0.00493   1.80070
   A11        1.93654   0.00002  -0.00019  -0.00044  -0.00062   1.93592
   A12        1.98878  -0.00021  -0.00020  -0.00313  -0.00333   1.98545
   A13        2.04613  -0.00005   0.00005  -0.00037  -0.00032   2.04581
   A14        2.03375  -0.00291   0.00160   0.00307   0.00468   2.03842
   A15        1.92292   0.00033   0.00017   0.00387   0.00376   1.92668
   A16        2.05890  -0.00069  -0.00014  -0.00749  -0.00763   2.05126
   A17        2.03032  -0.00030  -0.00013  -0.00475  -0.00488   2.02544
   A18        2.11626   0.00554   0.00103   0.03083   0.03180   2.14806
   A19        2.11114  -0.00453   0.00015  -0.02021  -0.02027   2.09087
   A20        2.03101  -0.00113  -0.00009  -0.00657  -0.00683   2.02419
   A21        2.12474   0.00049  -0.00022  -0.00087  -0.00131   2.12343
   A22        2.08163  -0.00041   0.00017  -0.00041  -0.00045   2.08118
   A23        2.07613  -0.00010   0.00003   0.00000  -0.00018   2.07595
   A24        2.09823   0.00007   0.00002  -0.00005  -0.00019   2.09804
   A25        2.09818   0.00006   0.00002  -0.00006  -0.00019   2.09799
   A26        2.08446  -0.00016  -0.00009  -0.00189  -0.00214   2.08232
   A27        1.91354   0.00042  -0.00027  -0.00210  -0.00237   1.91118
   A28        1.87331   0.00306  -0.00063   0.00633   0.00566   1.87896
   A29        1.90732  -0.00145  -0.00004  -0.00602  -0.00620   1.90112
   A30        1.93604  -0.00478   0.00107  -0.00887  -0.00776   1.92827
   A31        1.88264   0.00036  -0.00019  -0.01010  -0.01027   1.87237
   A32        1.95090   0.00236   0.00005   0.02057   0.02059   1.97149
   A33        1.97450  -0.00015   0.00055   0.00135   0.00189   1.97639
   A34        1.97432   0.00013   0.00018  -0.00064  -0.00047   1.97385
   A35        1.87258   0.00023  -0.00049   0.00051   0.00001   1.87259
   A36        1.88500  -0.00062   0.00028  -0.00517  -0.00490   1.88010
   A37        1.87961   0.00014  -0.00025   0.00009  -0.00015   1.87946
   A38        1.87304   0.00031  -0.00033   0.00421   0.00388   1.87692
   A39        2.02262   0.00940  -0.00021   0.03441   0.03408   2.05671
   A40        1.91359  -0.00257  -0.00039  -0.01143  -0.01164   1.90195
   A41        1.88736  -0.00240   0.00027  -0.00059  -0.00068   1.88668
   A42        1.86687  -0.00270  -0.00057  -0.01768  -0.01812   1.84875
   A43        1.87590  -0.00289   0.00084   0.00187   0.00240   1.87830
   A44        1.89396   0.00085   0.00010  -0.00866  -0.00862   1.88534
   A45        2.02246   0.00338  -0.00037   0.00775   0.00737   2.02984
   A46        1.88217  -0.00107  -0.00005  -0.00714  -0.00720   1.87497
   A47        1.90076  -0.00112   0.00024   0.00272   0.00294   1.90369
   A48        1.88514  -0.00080   0.00035   0.00227   0.00263   1.88778
   A49        1.88642  -0.00070  -0.00011  -0.00073  -0.00086   1.88556
   A50        1.88257   0.00017  -0.00005  -0.00583  -0.00588   1.87669
   A51        1.94794   0.00020  -0.00009  -0.00026  -0.00036   1.94758
   A52        1.93259  -0.00025   0.00004  -0.00066  -0.00062   1.93197
   A53        1.88489  -0.00021   0.00007  -0.00207  -0.00200   1.88289
   A54        1.91158   0.00018  -0.00002   0.00295   0.00293   1.91450
   A55        1.91549   0.00000  -0.00006  -0.00105  -0.00111   1.91438
   A56        1.86950   0.00008   0.00008   0.00105   0.00112   1.87062
   A57        1.93666  -0.00073  -0.00012  -0.00391  -0.00405   1.93260
   A58        1.89811   0.00073  -0.00006   0.00583   0.00577   1.90388
   A59        1.90266   0.00025  -0.00003   0.00334   0.00330   1.90596
   A60        1.92433   0.00010   0.00021   0.00512   0.00534   1.92966
   A61        1.90485   0.00017  -0.00012  -0.00625  -0.00636   1.89848
   A62        1.89669  -0.00052   0.00012  -0.00413  -0.00401   1.89268
   A63        2.09470  -0.00005  -0.00001  -0.00050  -0.00052   2.09418
   A64        2.10497   0.00003   0.00004   0.00037   0.00041   2.10537
   A65        2.08343   0.00002  -0.00002   0.00016   0.00014   2.08357
   A66        1.84926   0.00045  -0.00007   0.00458   0.00466   1.85392
   A67        1.91761   0.00000   0.00001   0.00120   0.00126   1.91887
   A68        1.91963  -0.00021   0.00030   0.00039   0.00059   1.92022
   A69        1.81348   0.00020   0.00031   0.00817   0.00792   1.82139
   A70        1.98717  -0.00023  -0.00031  -0.00733  -0.00746   1.97971
   A71        1.97039  -0.00015  -0.00023  -0.00597  -0.00598   1.96441
   A72        2.11618  -0.00013   0.00007  -0.00030  -0.00025   2.11593
   A73        2.11478  -0.00026   0.00005  -0.00124  -0.00120   2.11358
   A74        2.05146   0.00040  -0.00012   0.00185   0.00172   2.05317
   A75        1.93366  -0.00073  -0.00015  -0.00804  -0.00819   1.92547
   A76        1.91896   0.00028   0.00000   0.00151   0.00150   1.92046
   A77        1.93110   0.00011   0.00010   0.00292   0.00302   1.93412
   A78        1.89491   0.00015  -0.00009  -0.00163  -0.00173   1.89318
   A79        1.89124   0.00024   0.00014   0.00373   0.00387   1.89511
   A80        1.89298  -0.00003   0.00000   0.00165   0.00164   1.89463
   A81        1.93474  -0.00005   0.00003  -0.00048  -0.00045   1.93429
   A82        1.91631   0.00018  -0.00001   0.00087   0.00086   1.91717
   A83        1.93095   0.00006  -0.00002   0.00016   0.00014   1.93108
   A84        1.89308  -0.00008  -0.00001  -0.00052  -0.00053   1.89255
   A85        1.89528  -0.00003   0.00002  -0.00005  -0.00003   1.89524
   A86        1.89252  -0.00009   0.00000   0.00000   0.00000   1.89252
   A87        1.81812   0.00012   0.00041   0.00757   0.00736   1.82547
   A88        1.95533  -0.00004  -0.00040  -0.00577  -0.00596   1.94937
   A89        1.89354   0.00028   0.00017   0.00666   0.00696   1.90050
   A90        1.96156  -0.00023  -0.00020  -0.00673  -0.00670   1.95486
   A91        1.92952  -0.00001   0.00015   0.00220   0.00240   1.93191
   A92        1.90378  -0.00011  -0.00010  -0.00304  -0.00322   1.90056
   A93        2.08631  -0.00085   0.00036   0.00094   0.00130   2.08761
   A94        1.94767   0.00063  -0.00001   0.00198   0.00196   1.94964
   A95        2.24920   0.00022  -0.00034  -0.00291  -0.00327   2.24593
   A96        1.88988  -0.00033   0.00022   0.00277   0.00253   1.89240
   A97        1.87077  -0.00011  -0.00001  -0.00071  -0.00058   1.87019
   A98        1.87461   0.00036  -0.00005   0.00063   0.00074   1.87535
   A99        1.92885   0.00047   0.00008   0.00407   0.00424   1.93309
   A100       1.96282  -0.00013  -0.00023  -0.00405  -0.00418   1.95864
   A101       1.93321  -0.00026   0.00000  -0.00253  -0.00257   1.93064
   A102       1.88822  -0.00025   0.00017   0.00327   0.00313   1.89135
   A103       1.85989   0.00034  -0.00022   0.00000  -0.00012   1.85978
   A104       1.86855   0.00006   0.00005   0.00123   0.00138   1.86993
   A105       1.97325  -0.00014  -0.00009  -0.00339  -0.00341   1.96984
   A106       1.94354   0.00024   0.00006   0.00223   0.00234   1.94588
   A107       1.92503  -0.00024   0.00003  -0.00303  -0.00303   1.92200
   A108       2.09808  -0.00003   0.00000  -0.00026  -0.00025   2.09783
   A109       2.08967   0.00008  -0.00004   0.00032   0.00028   2.08994
   A110       2.09542  -0.00006   0.00004  -0.00007  -0.00003   2.09539
   A111       2.09943  -0.00004   0.00001  -0.00026  -0.00025   2.09918
   A112       2.09118   0.00012  -0.00003   0.00066   0.00062   2.09181
   A113       2.09256  -0.00008   0.00002  -0.00040  -0.00037   2.09219
   A114       2.13032  -0.00033   0.00008  -0.00121  -0.00113   2.12920
   A115       2.06883   0.00036  -0.00013   0.00114   0.00101   2.06983
   A116       2.08389  -0.00003   0.00004   0.00009   0.00013   2.08402
   A117       2.13104  -0.00034   0.00009  -0.00110  -0.00101   2.13003
   A118       2.06852   0.00040  -0.00015   0.00102   0.00087   2.06939
   A119       2.08352  -0.00006   0.00006   0.00010   0.00016   2.08368
   A120       2.09739  -0.00001   0.00001   0.00002   0.00003   2.09742
   A121       2.09042   0.00002  -0.00001   0.00008   0.00007   2.09049
   A122       2.09537  -0.00001   0.00000  -0.00010  -0.00010   2.09527
   A123       2.09636   0.00001   0.00000   0.00007   0.00007   2.09643
   A124       2.09177   0.00001   0.00000   0.00007   0.00007   2.09185
   A125       2.09505  -0.00002   0.00000  -0.00014  -0.00015   2.09491
   A126       2.09667   0.00017   0.00003   0.00070   0.00073   2.09740
   A127       2.09166  -0.00016   0.00002  -0.00084  -0.00082   2.09084
   A128       2.09484  -0.00001  -0.00005   0.00014   0.00009   2.09492
   A129       2.09610   0.00013   0.00002   0.00048   0.00050   2.09661
   A130       2.09217  -0.00015   0.00003  -0.00077  -0.00075   2.09142
   A131       2.09489   0.00002  -0.00005   0.00029   0.00024   2.09513
   A132       2.09168   0.00005   0.00000   0.00027   0.00026   2.09194
   A133       2.09589  -0.00003   0.00000  -0.00016  -0.00016   2.09573
   A134       2.09561  -0.00002   0.00000  -0.00011  -0.00011   2.09551
   A135       2.11145   0.00001   0.00005   0.00032   0.00037   2.11182
   A136       2.11100   0.00002   0.00005   0.00035   0.00040   2.11140
   A137       2.06073  -0.00002  -0.00010  -0.00068  -0.00078   2.05995
    D1       -2.76106  -0.00089   0.00080  -0.01442  -0.01360  -2.77465
    D2        0.62645  -0.00020  -0.00351  -0.03328  -0.03686   0.58959
    D3       -0.51627   0.00011   0.00069  -0.00612  -0.00538  -0.52165
    D4        2.87123   0.00080  -0.00363  -0.02498  -0.02864   2.84260
    D5        1.49281  -0.00057   0.00079  -0.00862  -0.00777   1.48503
    D6       -1.40288   0.00011  -0.00352  -0.02747  -0.03103  -1.43391
    D7       -0.42629  -0.00044   0.00016   0.00661   0.00680  -0.41949
    D8        2.67198  -0.00033   0.00023   0.01509   0.01534   2.68732
    D9       -2.66390   0.00146   0.00056   0.02392   0.02443  -2.63946
   D10        0.43437   0.00157   0.00062   0.03240   0.03298   0.46734
   D11        1.61642  -0.00082   0.00020   0.00417   0.00438   1.62080
   D12       -1.56850  -0.00071   0.00026   0.01265   0.01293  -1.55557
   D13        1.26619  -0.00064   0.00058  -0.00485  -0.00427   1.26192
   D14        3.13338  -0.00004   0.00073   0.00046   0.00119   3.13457
   D15       -0.90897  -0.00056   0.00055  -0.00516  -0.00461  -0.91357
   D16       -2.91544   0.00146   0.00187   0.05894   0.06081  -2.85463
   D17        1.49682   0.00126   0.00186   0.05800   0.05985   1.55668
   D18       -0.63676   0.00119   0.00212   0.05906   0.06118  -0.57557
   D19        2.94876  -0.00151  -0.00195  -0.05844  -0.06038   2.88838
   D20       -1.45854  -0.00124  -0.00177  -0.05571  -0.05747  -1.51601
   D21        0.63943  -0.00098  -0.00202  -0.05476  -0.05679   0.58263
   D22        1.88059   0.00004   0.00251  -0.00001   0.00253   1.88312
   D23       -2.29819  -0.00365   0.00327  -0.00812  -0.00482  -2.30302
   D24       -0.17944   0.00020   0.00292   0.01703   0.01990  -0.15954
   D25        2.69337  -0.00032   0.00014  -0.01050  -0.01012   2.68326
   D26       -1.64100   0.00014   0.00046   0.00178   0.00199  -1.63900
   D27        0.53831  -0.00020   0.00039  -0.00470  -0.00431   0.53399
   D28       -0.03900  -0.00012   0.00003  -0.00431  -0.00427  -0.04327
   D29        3.10517  -0.00014  -0.00043  -0.00964  -0.01009   3.09508
   D30       -0.08416   0.00008   0.00119   0.02542   0.02662  -0.05754
   D31        1.99703   0.00040   0.00140   0.03134   0.03269   2.02972
   D32       -2.20798   0.00022   0.00137   0.02833   0.02975  -2.17823
   D33       -0.17708   0.00008   0.00049   0.01139   0.01189  -0.16520
   D34       -2.30393   0.00019   0.00063   0.01360   0.01427  -2.28966
   D35        1.91937   0.00026   0.00069   0.01650   0.01716   1.93653
   D36        1.13425   0.00044  -0.00363   0.03122   0.02749   1.16174
   D37       -3.03417   0.00154  -0.00485   0.02340   0.01837  -3.01580
   D38       -0.97213  -0.00028  -0.00478   0.00622   0.00124  -0.97089
   D39       -2.24251  -0.00073   0.00053   0.04709   0.04784  -2.19466
   D40       -0.12774   0.00037  -0.00069   0.03927   0.03872  -0.08901
   D41        1.93430  -0.00145  -0.00062   0.02210   0.02160   1.95590
   D42       -2.07305   0.00021   0.00560   0.00179   0.00720  -2.06585
   D43        0.04127   0.00061   0.00577   0.00449   0.01004   0.05131
   D44        2.07977  -0.00038   0.00581  -0.00487   0.00073   2.08050
   D45        1.30297  -0.00008   0.00127  -0.02140  -0.01991   1.28306
   D46       -2.86590   0.00032   0.00144  -0.01870  -0.01707  -2.88297
   D47       -0.82740  -0.00066   0.00149  -0.02806  -0.02638  -0.85378
   D48       -1.96620   0.00010   0.00215   0.04479   0.04694  -1.91926
   D49        2.16646   0.00095   0.00122   0.05118   0.05240   2.21885
   D50        0.10424   0.00034   0.00184   0.04603   0.04787   0.15211
   D51        1.13521  -0.00037   0.00117   0.00726   0.00844   1.14365
   D52       -1.01532   0.00048   0.00024   0.01365   0.01390  -1.00142
   D53       -3.07754  -0.00013   0.00087   0.00850   0.00937  -3.06817
   D54        3.14057  -0.00032   0.00011  -0.01733  -0.01722   3.12335
   D55        0.00186  -0.00034  -0.00042  -0.02329  -0.02370  -0.02184
   D56        0.03904   0.00015   0.00108   0.02010   0.02118   0.06021
   D57       -3.09967   0.00013   0.00055   0.01414   0.01469  -3.08498
   D58        3.10648  -0.00019  -0.00047  -0.01492  -0.01538   3.09110
   D59       -0.03889  -0.00021  -0.00058  -0.01731  -0.01789  -0.05678
   D60        0.03832   0.00021   0.00057   0.01682   0.01738   0.05571
   D61       -3.10705   0.00018   0.00046   0.01443   0.01488  -3.09217
   D62        1.14273   0.00102  -0.00024  -0.00076  -0.00101   1.14172
   D63       -2.94135   0.00061   0.00058  -0.00458  -0.00401  -2.94537
   D64       -0.92363   0.00073   0.00020  -0.00225  -0.00205  -0.92568
   D65       -0.92315  -0.00010   0.00005  -0.00183  -0.00177  -0.92493
   D66        1.27595  -0.00051   0.00086  -0.00565  -0.00478   1.27117
   D67       -2.98951  -0.00039   0.00049  -0.00331  -0.00281  -2.99233
   D68       -3.06513  -0.00027  -0.00055  -0.01511  -0.01566  -3.08079
   D69       -0.86602  -0.00068   0.00027  -0.01893  -0.01867  -0.88469
   D70        1.15170  -0.00056  -0.00011  -0.01659  -0.01670   1.13500
   D71        1.50526   0.00055  -0.00033  -0.02027  -0.02066   1.48460
   D72       -0.63436  -0.00035   0.00078  -0.01493  -0.01406  -0.64842
   D73       -2.66539   0.00146   0.00051   0.00308   0.00369  -2.66170
   D74       -2.68784   0.00020  -0.00042  -0.02403  -0.02455  -2.71239
   D75        1.45573  -0.00070   0.00068  -0.01869  -0.01794   1.43778
   D76       -0.57530   0.00112   0.00042  -0.00069  -0.00019  -0.57549
   D77       -0.58591  -0.00102   0.00010  -0.02904  -0.02910  -0.61501
   D78       -2.72553  -0.00192   0.00120  -0.02370  -0.02250  -2.74803
   D79        1.52663  -0.00011   0.00094  -0.00569  -0.00475   1.52188
   D80       -1.34230  -0.00041   0.00022   0.00261   0.00283  -1.33947
   D81        0.79214  -0.00022   0.00016   0.00575   0.00590   0.79805
   D82        2.83394  -0.00040   0.00031   0.00542   0.00573   2.83967
   D83        2.74167   0.00016  -0.00082   0.00526   0.00444   2.74611
   D84       -1.40707   0.00035  -0.00088   0.00840   0.00751  -1.39956
   D85        0.63473   0.00018  -0.00073   0.00807   0.00734   0.64207
   D86        0.71965   0.00015  -0.00050   0.00560   0.00511   0.72476
   D87        2.85410   0.00034  -0.00056   0.00874   0.00818   2.86227
   D88       -1.38729   0.00017  -0.00041   0.00841   0.00800  -1.37928
   D89        1.39192  -0.00008   0.00425  -0.03277  -0.02851   1.36340
   D90       -2.77173   0.00006   0.00440  -0.02504  -0.02065  -2.79238
   D91       -0.70640   0.00001   0.00449  -0.02475  -0.02024  -0.72665
   D92       -0.72080  -0.00034   0.00430  -0.03043  -0.02614  -0.74694
   D93        1.39873  -0.00020   0.00444  -0.02270  -0.01827   1.38046
   D94       -2.81912  -0.00026   0.00453  -0.02241  -0.01787  -2.83699
   D95       -2.75331   0.00025   0.00422  -0.02438  -0.02016  -2.77346
   D96       -0.63377   0.00039   0.00437  -0.01665  -0.01229  -0.64606
   D97        1.43156   0.00034   0.00446  -0.01636  -0.01188   1.41967
   D98       -1.48905   0.00028   0.00131   0.03862   0.03993  -1.44912
   D99        1.66721   0.00025   0.00129   0.03626   0.03755   1.70476
   D100       2.64766   0.00034   0.00134   0.03757   0.03890   2.68656
   D101      -0.47927   0.00031   0.00132   0.03520   0.03652  -0.44275
   D102       0.59991   0.00014   0.00129   0.03518   0.03647   0.63638
   D103      -2.52701   0.00011   0.00128   0.03281   0.03409  -2.49292
   D104      -0.97886   0.00018   0.00015  -0.01085  -0.01071  -0.98957
   D105      -3.07348   0.00028   0.00035  -0.00467  -0.00432  -3.07780
   D106       1.11911   0.00007   0.00028  -0.00953  -0.00926   1.10985
   D107      -3.08293  -0.00031   0.00016  -0.01900  -0.01884  -3.10177
   D108       1.10564  -0.00022   0.00036  -0.01282  -0.01246   1.09318
   D109      -0.98497  -0.00042   0.00029  -0.01768  -0.01739  -1.00236
   D110       1.11817   0.00015  -0.00004  -0.01318  -0.01320   1.10496
   D111      -0.97645   0.00025   0.00017  -0.00699  -0.00682  -0.98327
   D112      -3.06705   0.00004   0.00010  -0.01186  -0.01175  -3.07881
   D113       1.04974   0.00033   0.00038   0.01357   0.01393   1.06367
   D114       3.14105   0.00031   0.00038   0.01318   0.01354  -3.12859
   D115      -1.05391   0.00035   0.00035   0.01384   0.01418  -1.03973
   D116      -3.10639  -0.00005   0.00033   0.01572   0.01605  -3.09034
   D117      -1.01508  -0.00006   0.00033   0.01533   0.01566  -0.99941
   D118       1.07315  -0.00002   0.00030   0.01599   0.01630   1.08945
   D119      -1.01935  -0.00010   0.00038   0.00859   0.00898  -1.01037
   D120       1.07196  -0.00011   0.00038   0.00821   0.00859   1.08055
   D121      -3.12300  -0.00007   0.00036   0.00887   0.00923  -3.11377
   D122      -3.12772  -0.00003   0.00002  -0.00133  -0.00130  -3.12902
   D123       0.02084  -0.00003   0.00005  -0.00123  -0.00118   0.01966
   D124      -0.00061   0.00001   0.00004   0.00101   0.00105   0.00044
   D125      -3.13524   0.00001   0.00006   0.00111   0.00117  -3.13407
   D126       3.12728   0.00003  -0.00002   0.00142   0.00140   3.12868
   D127      -0.01768   0.00002  -0.00005   0.00075   0.00070  -0.01698
   D128       0.00026   0.00000  -0.00004  -0.00093  -0.00096  -0.00070
   D129       3.13849  -0.00002  -0.00007  -0.00159  -0.00166   3.13683
   D130       1.62787   0.00038   0.00266   0.06182   0.06450   1.69237
   D131      -0.49679   0.00060   0.00287   0.06833   0.07123  -0.42556
   D132      -2.59947   0.00057   0.00312   0.07130   0.07437  -2.52509
   D133      -0.39293   0.00010   0.00255   0.05501   0.05761  -0.33532
   D134      -2.51759   0.00032   0.00275   0.06152   0.06434  -2.45324
   D135       1.66292   0.00029   0.00301   0.06449   0.06748   1.73040
   D136      -2.54335   0.00029   0.00280   0.06106   0.06395  -2.47940
   D137       1.61518   0.00051   0.00301   0.06757   0.07068   1.68586
   D138      -0.48751   0.00048   0.00326   0.07054   0.07382  -0.41368
   D139      -1.66778  -0.00078  -0.00245  -0.06071  -0.06311  -1.73089
   D140       2.57123  -0.00072  -0.00261  -0.06377  -0.06632   2.50491
   D141       0.40084  -0.00063  -0.00251  -0.06056  -0.06308   0.33776
   D142       0.30428  -0.00016  -0.00238  -0.05089  -0.05325   0.25103
   D143      -1.73990  -0.00010  -0.00254  -0.05396  -0.05645  -1.79635
   D144       2.37289  -0.00002  -0.00244  -0.05074  -0.05321   2.31968
   D145       2.46564  -0.00039  -0.00269  -0.05787  -0.06059   2.40505
   D146       0.42147  -0.00033  -0.00285  -0.06094  -0.06379   0.35768
   D147      -1.74892  -0.00025  -0.00274  -0.05773  -0.06056  -1.80948
   D148       3.10996   0.00005   0.00000   0.00403   0.00404   3.11400
   D149      -0.01319   0.00003   0.00003   0.00305   0.00308  -0.01010
   D150       0.01018  -0.00004  -0.00007  -0.00408  -0.00415   0.00603
   D151      -3.11297  -0.00006  -0.00004  -0.00506  -0.00510  -3.11808
   D152      -3.11035  -0.00003   0.00001  -0.00329  -0.00328  -3.11363
   D153       0.01488  -0.00002   0.00004  -0.00168  -0.00164   0.01325
   D154      -0.01053   0.00006   0.00008   0.00483   0.00492  -0.00561
   D155       3.11470   0.00007   0.00011   0.00645   0.00657   3.12127
   D156       0.36092  -0.00018  -0.00196  -0.04298  -0.04494   0.31599
   D157       2.41647   0.00000  -0.00218  -0.04286  -0.04507   2.37140
   D158      -1.68791  -0.00024  -0.00216  -0.04776  -0.04989  -1.73780
   D159       2.48145  -0.00027  -0.00229  -0.04884  -0.05117   2.43028
   D160      -1.74619  -0.00009  -0.00251  -0.04871  -0.05130  -1.79749
   D161       0.43262  -0.00033  -0.00249  -0.05361  -0.05613   0.37649
   D162      -1.66997  -0.00058  -0.00245  -0.05589  -0.05827  -1.72824
   D163       0.38557  -0.00040  -0.00267  -0.05576  -0.05841   0.32717
   D164       2.56439  -0.00064  -0.00265  -0.06066  -0.06323   2.50116
   D165       0.00108  -0.00001   0.00000  -0.00054  -0.00055   0.00053
   D166      -3.13700   0.00000  -0.00001  -0.00038  -0.00039  -3.13739
   D167       3.13568  -0.00001  -0.00003  -0.00064  -0.00067   3.13502
   D168      -0.00240   0.00000  -0.00004  -0.00048  -0.00051  -0.00291
   D169      -0.00038   0.00000   0.00001   0.00037   0.00038  -0.00001
   D170       3.13853  -0.00001   0.00001  -0.00008  -0.00007   3.13847
   D171      -3.13861   0.00001   0.00004   0.00103   0.00107  -3.13754
   D172       0.00031   0.00000   0.00004   0.00059   0.00063   0.00093
   D173      -0.00324   0.00000   0.00004   0.00117   0.00121  -0.00202
   D174      -3.13826   0.00002   0.00001   0.00127   0.00128  -3.13699
   D175       3.11976   0.00003   0.00001   0.00217   0.00218   3.12194
   D176      -0.01527   0.00004  -0.00002   0.00227   0.00224  -0.01302
   D177       0.00392  -0.00003  -0.00006  -0.00266  -0.00272   0.00120
   D178       3.13847  -0.00005  -0.00002  -0.00261  -0.00263   3.13584
   D179      -3.12117  -0.00005  -0.00009  -0.00430  -0.00439  -3.12556
   D180       0.01337  -0.00007  -0.00004  -0.00425  -0.00429   0.00908
   D181      -0.00120   0.00001  -0.00002  -0.00002  -0.00005  -0.00124
   D182      -3.13979   0.00000  -0.00002  -0.00012  -0.00014  -3.13993
   D183       3.13688   0.00000  -0.00002  -0.00018  -0.00020   3.13667
   D184      -0.00172   0.00000  -0.00002  -0.00028  -0.00030  -0.00201
   D185       0.00085   0.00000   0.00002   0.00011   0.00013   0.00098
   D186       3.13944   0.00000   0.00002   0.00021   0.00023   3.13967
   D187      -3.13806   0.00001   0.00002   0.00056   0.00058  -3.13749
   D188       0.00053   0.00001   0.00002   0.00065   0.00067   0.00120
   D189       3.13427   0.00000  -0.00013  -0.00118  -0.00131   3.13296
   D190      -0.00365   0.00003  -0.00002   0.00115   0.00112  -0.00252
   D191      -0.01390  -0.00001  -0.00010  -0.00127  -0.00137  -0.01527
   D192       3.13137   0.00001   0.00001   0.00105   0.00106   3.13243
   D193      -3.13461   0.00001   0.00014   0.00190   0.00204  -3.13257
   D194       0.00331  -0.00001   0.00003  -0.00042  -0.00039   0.00292
   D195       0.01404   0.00003   0.00009   0.00186   0.00195   0.01599
   D196      -3.13122   0.00001  -0.00001  -0.00047  -0.00048  -3.13170
         Item               Value     Threshold  Converged?
 Maximum Force            0.009397     0.000450     NO 
 RMS     Force            0.001040     0.000300     NO 
 Maximum Displacement     0.354848     0.001800     NO 
 RMS     Displacement     0.077433     0.001200     NO 
 Predicted change in Energy=-1.572495D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        3.444891   -0.005022   -0.548473
      2         15           0       -0.109478   -2.978706   -2.027046
      3          8           0       -0.308989   -2.078665   -0.722762
      4          8           0       -3.730764   -0.337655    1.658811
      5          8           0       -6.497950    0.694965    2.956671
      6          8           0        4.582927   -0.815306   -0.733729
      7          8           0        2.785307    0.432277   -1.724993
      8          8           0        1.465392   -3.214615   -2.083412
      9          8           0       -0.672599   -4.396812   -1.576621
     10          8           0       -3.805352   -0.930810   -0.534434
     11          8           0       -0.612909   -2.531135   -3.312979
     12          7           0        2.366667   -0.761787    0.434198
     13          7           0       -1.924588    0.177545    0.358058
     14          7           0        5.038896    4.768572    2.482399
     15          6           0        0.113631   -0.725107   -0.796907
     16          6           0       -1.139728    0.211709   -0.848527
     17          6           0        0.964290   -0.426530    0.470050
     18          6           0        2.841539   -1.611370    1.501406
     19          6           0       -0.650958    1.631777   -1.213784
     20          6           0        2.430569   -3.093275    1.427826
     21          6           0       -1.741540    2.449851   -1.808114
     22          6           0       -5.065249   -0.859315    1.805111
     23          6           0        3.882848    1.339833    0.331097
     24          6           0        3.284005   -3.836360    0.424167
     25          6           0        2.565300   -3.713860    2.804147
     26          6           0       -5.196753   -1.295311    3.270098
     27          6           0       -3.170874   -0.399386    0.391546
     28          6           0       -6.090406    0.273838    1.651507
     29          6           0       -5.881085   -0.121439    3.960076
     30          6           0       -2.040548    2.333415   -3.171504
     31          6           0       -2.467491    3.350664   -1.020430
     32          6           0        5.004832    1.324337    1.174357
     33          6           0        3.166018    2.541998    0.222983
     34          6           0       -3.051591    3.108829   -3.736106
     35          6           0       -3.477872    4.124922   -1.588433
     36          6           0        5.400818    2.439823    1.886065
     37          6           0        3.531318    3.677881    0.918204
     38          6           0       -3.770989    4.005755   -2.946506
     39          6           0        4.667491    3.655978    1.777179
     40          1           0        0.686671   -0.572274   -1.758557
     41          1           0       -1.805657   -0.149268   -1.694749
     42          1           0        0.472724   -0.993418    1.313979
     43          1           0        0.872747    0.680033    0.691331
     44          1           0        3.971292   -1.558323    1.499396
     45          1           0        2.482946   -1.197329    2.490701
     46          1           0       -0.236016    2.153618   -0.309579
     47          1           0        0.192077    1.527758   -1.954102
     48          1           0        1.352363   -3.163391    1.109299
     49          1           0       -1.531636    0.518948    1.200705
     50          1           0       -5.233381   -1.692538    1.075655
     51          1           0        3.213809   -3.349899   -0.581542
     52          1           0        2.933385   -4.892787    0.331519
     53          1           0        4.355300   -3.843837    0.742133
     54          1           0        1.896609   -3.201962    3.537734
     55          1           0        2.282842   -4.793880    2.762489
     56          1           0        3.618357   -3.637995    3.168971
     57          1           0       -4.203765   -1.524756    3.722522
     58          1           0       -5.837377   -2.210700    3.319346
     59          1           0       -7.007428   -0.089622    1.120196
     60          1           0       -5.660680    1.165209    1.130477
     61          1           0       -6.696252   -0.441519    4.656109
     62          1           0       -5.142128    0.523649    4.502420
     63          1           0       -1.477850    1.621264   -3.795485
     64          1           0       -2.242157    3.445127    0.052224
     65          1           0        5.594658    0.391552    1.253871
     66          1           0        2.289745    2.577031   -0.453115
     67          1           0       -3.283357    3.008912   -4.806989
     68          1           0       -4.046035    4.828550   -0.962340
     69          1           0        6.288809    2.388477    2.533278
     70          1           0        2.946416    4.602296    0.802109
     71          1           0       -4.569552    4.615737   -3.393369
     72          1           0        1.835059   -3.522852   -2.904890
     73          1           0       -0.841526   -5.021494   -2.276297
     74          1           0        4.548329    5.617025    2.365934
     75          1           0        5.851819    4.753409    3.041821
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0901110      0.0553210      0.0482460
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2670.6740673348 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.674698691156     A.U. after   14 cycles
             Convg  =    0.4088D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.002127050   -0.001010547    0.001064313
      2       15          -0.000405160    0.000412548   -0.000275584
      3        8           0.001249055   -0.003423582   -0.000320895
      4        8          -0.000418412    0.000815924    0.001196585
      5        8          -0.000273197   -0.000033681   -0.000126802
      6        8           0.001412871    0.001988255    0.000645679
      7        8          -0.003237198    0.002152749   -0.000843886
      8        8          -0.000357264    0.002118250   -0.001521134
      9        8           0.002665247    0.000936589   -0.000802867
     10        8           0.000293070   -0.000228136   -0.001797832
     11        8          -0.000355886   -0.000478976    0.001397715
     12        7          -0.007828529   -0.001577951    0.000826510
     13        7           0.000172408   -0.001910884    0.000906961
     14        7          -0.000699021    0.000731626   -0.000352275
     15        6           0.003322389    0.001407095   -0.000835033
     16        6           0.001279544    0.000871248   -0.000721866
     17        6           0.002158390    0.002012606    0.001784253
     18        6          -0.000376856    0.000854816    0.000616198
     19        6           0.000169241    0.000544491   -0.000517258
     20        6           0.000726621   -0.001318972   -0.000431964
     21        6          -0.000072555   -0.000084638    0.000028836
     22        6           0.002590527   -0.000850433    0.001148931
     23        6           0.000667675   -0.002111511   -0.002782345
     24        6           0.000076282    0.000070535    0.000182627
     25        6           0.000151530   -0.000384310    0.000568988
     26        6          -0.000496050    0.000374978    0.001096450
     27        6          -0.002907433    0.001828273   -0.001000504
     28        6           0.000092162    0.000154840    0.000315830
     29        6          -0.000005073   -0.000428569    0.000262246
     30        6          -0.000000273    0.000406754   -0.000138169
     31        6           0.000536070    0.000172601    0.000017959
     32        6          -0.000195248    0.000471144    0.000630345
     33        6          -0.000602221    0.000700134    0.000511974
     34        6           0.000035069    0.000130619    0.000315679
     35        6          -0.000092856   -0.000114877   -0.000184902
     36        6          -0.000191406   -0.001524961   -0.000610538
     37        6           0.001065070   -0.000358190   -0.000980825
     38        6          -0.000176734   -0.000163660   -0.000007192
     39        6          -0.000223736    0.000842344    0.001136290
     40        1           0.002329804   -0.000078326   -0.001678368
     41        1           0.000203048   -0.000261194    0.000166744
     42        1          -0.000086321   -0.000243629   -0.000412384
     43        1           0.000178715    0.000791049    0.001643027
     44        1          -0.000016727    0.000682347   -0.000291536
     45        1          -0.000280338   -0.000306202    0.000733926
     46        1          -0.000312962    0.000273113    0.000346863
     47        1          -0.000456519   -0.000435958   -0.000537463
     48        1           0.000075126   -0.000292836   -0.000534788
     49        1           0.000421822    0.000006482   -0.000330618
     50        1          -0.000193286   -0.000239718   -0.000155574
     51        1           0.000588496    0.000617807   -0.000582018
     52        1           0.000216620   -0.000206143   -0.000068107
     53        1          -0.000536921   -0.000205652    0.000115462
     54        1           0.000093102    0.000055501    0.000249325
     55        1           0.000170924   -0.000282614    0.000013885
     56        1          -0.000286559   -0.000037629   -0.000008375
     57        1           0.000406440   -0.000516088   -0.000128694
     58        1           0.000869665    0.000364806   -0.000264023
     59        1           0.000193633   -0.000558843    0.000224143
     60        1           0.000152831   -0.000118167   -0.000213781
     61        1          -0.000091659    0.000034051    0.000054076
     62        1          -0.000296191    0.000250823   -0.000454497
     63        1          -0.000109130   -0.000188617   -0.000119897
     64        1          -0.000059458   -0.000073819    0.000134145
     65        1           0.000009323   -0.000268766   -0.000094986
     66        1           0.000468493   -0.000147138   -0.000282212
     67        1           0.000042562    0.000002917   -0.000105072
     68        1           0.000062656    0.000065176    0.000072651
     69        1          -0.000132780   -0.000054161    0.000073835
     70        1           0.000134648    0.000131286    0.000028452
     71        1           0.000063893    0.000053449   -0.000009081
     72        1           0.000584031   -0.002087465    0.001199820
     73        1          -0.002361143   -0.000475257    0.000394032
     74        1          -0.000094896   -0.000328156    0.000291347
     75        1           0.000427997    0.000083031    0.000127244
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007828529 RMS     0.001048948

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.010276316 RMS     0.001221612
 Search for a local minimum.
 Step number   9 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    8    9
 DE= -7.82D-04 DEPred=-1.57D-03 R= 4.97D-01
 Trust test= 4.97D-01 RLast= 4.16D-01 DXMaxT set to 1.20D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00234   0.00287   0.00357   0.00367
     Eigenvalues ---    0.00382   0.00384   0.00559   0.00655   0.00753
     Eigenvalues ---    0.00795   0.00877   0.00927   0.00940   0.01026
     Eigenvalues ---    0.01389   0.01402   0.01550   0.01554   0.01575
     Eigenvalues ---    0.01583   0.01967   0.02000   0.02045   0.02131
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02454   0.02851   0.02984   0.03187   0.03320
     Eigenvalues ---    0.03516   0.03735   0.03809   0.04085   0.04146
     Eigenvalues ---    0.04335   0.04640   0.04763   0.04844   0.05006
     Eigenvalues ---    0.05053   0.05194   0.05295   0.05417   0.05476
     Eigenvalues ---    0.05488   0.05579   0.05584   0.05594   0.05651
     Eigenvalues ---    0.05689   0.05791   0.05968   0.06230   0.06476
     Eigenvalues ---    0.06782   0.07127   0.08290   0.08347   0.09193
     Eigenvalues ---    0.09866   0.09948   0.10098   0.10278   0.10976
     Eigenvalues ---    0.11426   0.11529   0.11716   0.12280   0.12724
     Eigenvalues ---    0.13126   0.13250   0.13565   0.13752   0.13939
     Eigenvalues ---    0.15032   0.15860   0.15944   0.15971   0.15996
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16008
     Eigenvalues ---    0.16048   0.16248   0.16423   0.16553   0.17562
     Eigenvalues ---    0.18851   0.19394   0.20318   0.20408   0.21141
     Eigenvalues ---    0.21424   0.21911   0.21999   0.22000   0.22000
     Eigenvalues ---    0.22040   0.22373   0.22522   0.22717   0.23302
     Eigenvalues ---    0.23527   0.24280   0.24681   0.24922   0.24962
     Eigenvalues ---    0.24984   0.24998   0.24999   0.25028   0.26854
     Eigenvalues ---    0.27395   0.27521   0.28385   0.29017   0.29097
     Eigenvalues ---    0.29478   0.29490   0.30279   0.30564   0.31022
     Eigenvalues ---    0.31574   0.32983   0.33519   0.33873   0.33907
     Eigenvalues ---    0.33940   0.34017   0.34090   0.34104   0.34136
     Eigenvalues ---    0.34178   0.34187   0.34208   0.34210   0.34217
     Eigenvalues ---    0.34231   0.34238   0.34244   0.34325   0.34369
     Eigenvalues ---    0.34389   0.34403   0.34499   0.34646   0.35026
     Eigenvalues ---    0.35093   0.35160   0.35175   0.35183   0.35206
     Eigenvalues ---    0.35249   0.35255   0.35270   0.35278   0.36240
     Eigenvalues ---    0.38281   0.39208   0.39496   0.40567   0.42073
     Eigenvalues ---    0.42115   0.42325   0.42873   0.43759   0.44863
     Eigenvalues ---    0.45121   0.45752   0.45860   0.45908   0.46466
     Eigenvalues ---    0.46468   0.46473   0.46479   0.46485   0.46488
     Eigenvalues ---    0.47121   0.47960   0.48247   0.48410   0.48995
     Eigenvalues ---    0.51046   0.51152   0.51293   0.68807   0.75261
     Eigenvalues ---    0.91396   0.91659   0.94877   0.962811000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.84641922D-03 EMin= 2.29759201D-03
 Quartic linear search produced a step of -0.28505.
 Iteration  1 RMS(Cart)=  0.15779380 RMS(Int)=  0.00195052
 Iteration  2 RMS(Cart)=  0.00597745 RMS(Int)=  0.00002679
 Iteration  3 RMS(Cart)=  0.00000728 RMS(Int)=  0.00002665
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002665
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66311   0.00242   0.00081  -0.00073   0.00008   2.66320
    R2        2.67947   0.00013   0.00088  -0.00239  -0.00151   2.67796
    R3        3.10566  -0.00357  -0.00035  -0.00164  -0.00199   3.10367
    R4        3.14745   0.00292  -0.00089   0.01143   0.01054   3.15798
    R5        3.01826   0.00054  -0.00131   0.00558   0.00426   3.02253
    R6        3.01116   0.00017   0.00051  -0.00017   0.00034   3.01150
    R7        3.00640   0.00038   0.00045   0.00018   0.00063   3.00702
    R8        2.74328   0.00147   0.00059   0.00105   0.00163   2.74492
    R9        2.68329  -0.00316  -0.00264   0.00590   0.00326   2.68655
   R10        2.72172  -0.00353  -0.00100   0.00115   0.00015   2.72187
   R11        2.62069  -0.00363  -0.00046  -0.00096  -0.00143   2.61927
   R12        2.70363   0.00015   0.00024   0.00107   0.00134   2.70497
   R13        2.70822   0.00010   0.00055   0.00003   0.00063   2.70885
   R14        1.79920   0.00085  -0.00013   0.00223   0.00209   1.80129
   R15        1.80101   0.00076   0.00009   0.00146   0.00155   1.80255
   R16        2.34693  -0.00157  -0.00021  -0.00014  -0.00035   2.34658
   R17        2.72563  -0.01028  -0.00442  -0.00264  -0.00707   2.71856
   R18        2.72948  -0.00065  -0.00318   0.00945   0.00628   2.73576
   R19        2.72082  -0.00101  -0.00039   0.00184   0.00145   2.72228
   R20        2.59602   0.00038  -0.00043   0.00309   0.00267   2.59869
   R21        1.87171   0.00049   0.00041   0.00020   0.00062   1.87233
   R22        2.58633  -0.00052  -0.00135   0.00601   0.00466   2.59099
   R23        1.86509   0.00032   0.00023   0.00069   0.00092   1.86601
   R24        1.86502   0.00033   0.00023   0.00070   0.00094   1.86596
   R25        2.95861  -0.00125   0.00074  -0.00248  -0.00174   2.95687
   R26        2.93848  -0.00765  -0.00389  -0.00305  -0.00695   2.93153
   R27        2.13506  -0.00046  -0.00034  -0.00026  -0.00060   2.13446
   R28        2.92077  -0.00077  -0.00011  -0.00016  -0.00027   2.92050
   R29        2.14620  -0.00006   0.00017  -0.00113  -0.00097   2.14523
   R30        2.13398   0.00018  -0.00073   0.00187   0.00115   2.13513
   R31        2.13951  -0.00131   0.00047  -0.00457  -0.00410   2.13541
   R32        2.90941  -0.00235  -0.00116  -0.00054  -0.00171   2.90771
   R33        2.13728  -0.00005   0.00002  -0.00073  -0.00071   2.13657
   R34        2.13691  -0.00057   0.00011  -0.00206  -0.00195   2.13497
   R35        2.81045  -0.00030  -0.00039   0.00161   0.00123   2.81168
   R36        2.12296  -0.00052  -0.00027  -0.00083  -0.00110   2.12186
   R37        2.12928  -0.00072  -0.00029  -0.00093  -0.00122   2.12805
   R38        2.85834  -0.00001  -0.00011   0.00117   0.00106   2.85939
   R39        2.86438  -0.00101   0.00002  -0.00159  -0.00157   2.86281
   R40        2.12869  -0.00016  -0.00042   0.00007  -0.00035   2.12834
   R41        2.64683  -0.00016  -0.00018   0.00042   0.00024   2.64707
   R42        2.64488  -0.00030  -0.00004  -0.00020  -0.00024   2.64464
   R43        2.89910  -0.00055   0.00020   0.00069   0.00085   2.89994
   R44        2.90218   0.00021   0.00043   0.00085   0.00126   2.90344
   R45        2.11669  -0.00021  -0.00073   0.00201   0.00128   2.11797
   R46        2.65248  -0.00022   0.00013   0.00010   0.00023   2.65270
   R47        2.65285  -0.00031  -0.00007   0.00062   0.00055   2.65340
   R48        2.11533  -0.00090  -0.00053   0.00003  -0.00051   2.11482
   R49        2.11071  -0.00028  -0.00015  -0.00065  -0.00080   2.10991
   R50        2.11179  -0.00057   0.00016  -0.00223  -0.00207   2.10972
   R51        2.11053  -0.00026  -0.00018  -0.00053  -0.00071   2.10981
   R52        2.11105  -0.00032  -0.00018  -0.00058  -0.00077   2.11029
   R53        2.11090  -0.00028  -0.00015  -0.00066  -0.00081   2.11009
   R54        2.87981   0.00042   0.00029   0.00143   0.00173   2.88153
   R55        2.10716   0.00025  -0.00091   0.00317   0.00226   2.10942
   R56        2.11342  -0.00025   0.00027  -0.00151  -0.00124   2.11218
   R57        2.11727  -0.00019  -0.00009  -0.00034  -0.00043   2.11684
   R58        2.11335   0.00008  -0.00061   0.00199   0.00138   2.11473
   R59        2.11397   0.00004  -0.00061   0.00186   0.00125   2.11522
   R60        2.11812  -0.00012  -0.00009  -0.00021  -0.00029   2.11783
   R61        2.63361  -0.00002   0.00000   0.00013   0.00013   2.63375
   R62        2.08140  -0.00024  -0.00011  -0.00038  -0.00050   2.08090
   R63        2.63410   0.00010  -0.00006   0.00051   0.00045   2.63455
   R64        2.07894  -0.00015  -0.00005  -0.00044  -0.00049   2.07845
   R65        2.61004   0.00034  -0.00028   0.00186   0.00159   2.61163
   R66        2.09095  -0.00024  -0.00004  -0.00061  -0.00065   2.09030
   R67        2.60961   0.00027  -0.00025   0.00167   0.00143   2.61103
   R68        2.09256  -0.00052  -0.00017  -0.00064  -0.00081   2.09175
   R69        2.63580   0.00018   0.00005   0.00035   0.00039   2.63619
   R70        2.07912  -0.00011  -0.00010  -0.00018  -0.00028   2.07884
   R71        2.63512   0.00013   0.00010   0.00010   0.00021   2.63533
   R72        2.07861  -0.00011  -0.00010  -0.00021  -0.00031   2.07830
   R73        2.69156  -0.00142  -0.00035  -0.00114  -0.00148   2.69007
   R74        2.07874  -0.00016   0.00006  -0.00075  -0.00069   2.07805
   R75        2.69192  -0.00133  -0.00036  -0.00095  -0.00131   2.69061
   R76        2.07881  -0.00018   0.00006  -0.00080  -0.00073   2.07808
   R77        2.07824  -0.00008  -0.00013  -0.00004  -0.00017   2.07807
    A1        2.03075   0.00091   0.00178  -0.00351  -0.00171   2.02904
    A2        1.92160   0.00037  -0.00005   0.00088   0.00083   1.92243
    A3        1.89794   0.00040   0.00131   0.00166   0.00297   1.90091
    A4        1.91024  -0.00477  -0.00619   0.00076  -0.00544   1.90480
    A5        1.88755   0.00219   0.00274  -0.00135   0.00140   1.88895
    A6        1.80140   0.00101   0.00034   0.00223   0.00256   1.80395
    A7        1.80881  -0.00008  -0.00044  -0.00128  -0.00172   1.80709
    A8        1.79968   0.00020   0.00030   0.00018   0.00048   1.80016
    A9        2.10170  -0.00062   0.00008  -0.00239  -0.00232   2.09938
   A10        1.80070   0.00074  -0.00140   0.00714   0.00574   1.80644
   A11        1.93592  -0.00022   0.00018  -0.00023  -0.00005   1.93586
   A12        1.98545   0.00017   0.00095  -0.00188  -0.00093   1.98451
   A13        2.04581  -0.00160   0.00009  -0.00160  -0.00150   2.04431
   A14        2.03842  -0.00569  -0.00133  -0.00253  -0.00387   2.03456
   A15        1.92668  -0.00013  -0.00107   0.00375   0.00260   1.92928
   A16        2.05126  -0.00005   0.00218  -0.00625  -0.00408   2.04719
   A17        2.02544   0.00012   0.00139  -0.00289  -0.00150   2.02394
   A18        2.14806  -0.00782  -0.00906   0.01203   0.00284   2.15089
   A19        2.09087   0.00412   0.00578  -0.00730  -0.00164   2.08924
   A20        2.02419   0.00368   0.00195   0.00232   0.00415   2.02834
   A21        2.12343   0.00015   0.00037  -0.00005   0.00020   2.12364
   A22        2.08118  -0.00023   0.00013  -0.00195  -0.00193   2.07924
   A23        2.07595   0.00006   0.00005  -0.00106  -0.00113   2.07482
   A24        2.09804  -0.00011   0.00005  -0.00089  -0.00095   2.09709
   A25        2.09799  -0.00012   0.00006  -0.00093  -0.00098   2.09701
   A26        2.08232   0.00018   0.00061  -0.00204  -0.00155   2.08078
   A27        1.91118   0.00002   0.00067   0.00397   0.00466   1.91583
   A28        1.87896   0.00202  -0.00161   0.00872   0.00713   1.88610
   A29        1.90112  -0.00030   0.00177  -0.00332  -0.00151   1.89961
   A30        1.92827  -0.00202   0.00221  -0.00853  -0.00635   1.92193
   A31        1.87237   0.00168   0.00293  -0.00208   0.00081   1.87319
   A32        1.97149  -0.00140  -0.00587   0.00134  -0.00454   1.96696
   A33        1.97639  -0.00019  -0.00054   0.00167   0.00113   1.97752
   A34        1.97385  -0.00067   0.00013  -0.00403  -0.00389   1.96995
   A35        1.87259   0.00041   0.00000   0.00301   0.00300   1.87560
   A36        1.88010   0.00069   0.00140   0.00020   0.00159   1.88169
   A37        1.87946  -0.00015   0.00004  -0.00120  -0.00116   1.87829
   A38        1.87692  -0.00008  -0.00111   0.00041  -0.00069   1.87623
   A39        2.05671  -0.00738  -0.00972   0.00168  -0.00808   2.04863
   A40        1.90195   0.00223   0.00332   0.00613   0.00941   1.91136
   A41        1.88668   0.00225   0.00019  -0.00497  -0.00480   1.88188
   A42        1.84875   0.00415   0.00517   0.00655   0.01170   1.86044
   A43        1.87830  -0.00029  -0.00068  -0.00848  -0.00917   1.86913
   A44        1.88534  -0.00062   0.00246  -0.00105   0.00147   1.88681
   A45        2.02984   0.00167  -0.00210   0.00719   0.00509   2.03492
   A46        1.87497   0.00040   0.00205  -0.00192   0.00012   1.87510
   A47        1.90369  -0.00127  -0.00084  -0.00141  -0.00224   1.90145
   A48        1.88778  -0.00112  -0.00075   0.00099   0.00022   1.88800
   A49        1.88556  -0.00004   0.00025  -0.00116  -0.00090   1.88466
   A50        1.87669   0.00030   0.00168  -0.00455  -0.00287   1.87382
   A51        1.94758  -0.00016   0.00010  -0.00042  -0.00032   1.94727
   A52        1.93197   0.00004   0.00018  -0.00016   0.00002   1.93199
   A53        1.88289   0.00026   0.00057   0.00017   0.00074   1.88363
   A54        1.91450   0.00006  -0.00083   0.00160   0.00077   1.91527
   A55        1.91438  -0.00014   0.00032  -0.00229  -0.00198   1.91241
   A56        1.87062  -0.00005  -0.00032   0.00109   0.00077   1.87139
   A57        1.93260   0.00037   0.00116  -0.00266  -0.00150   1.93111
   A58        1.90388  -0.00020  -0.00165   0.00333   0.00168   1.90556
   A59        1.90596  -0.00017  -0.00094   0.00215   0.00121   1.90717
   A60        1.92966  -0.00045  -0.00152   0.00372   0.00219   1.93186
   A61        1.89848   0.00036   0.00181  -0.00263  -0.00082   1.89766
   A62        1.89268   0.00008   0.00114  -0.00396  -0.00282   1.88986
   A63        2.09418  -0.00001   0.00015  -0.00039  -0.00024   2.09394
   A64        2.10537  -0.00014  -0.00012   0.00006  -0.00005   2.10532
   A65        2.08357   0.00015  -0.00004   0.00035   0.00031   2.08388
   A66        1.85392   0.00005  -0.00133   0.00563   0.00433   1.85825
   A67        1.91887   0.00000  -0.00036   0.00178   0.00143   1.92030
   A68        1.92022  -0.00026  -0.00017  -0.00161  -0.00181   1.91841
   A69        1.82139   0.00030  -0.00226   0.00832   0.00590   1.82730
   A70        1.97971  -0.00003   0.00213  -0.00717  -0.00499   1.97472
   A71        1.96441  -0.00003   0.00170  -0.00579  -0.00402   1.96039
   A72        2.11593   0.00010   0.00007  -0.00008  -0.00001   2.11593
   A73        2.11358  -0.00002   0.00034  -0.00093  -0.00059   2.11299
   A74        2.05317  -0.00008  -0.00049   0.00105   0.00056   2.05374
   A75        1.92547   0.00061   0.00233  -0.00473  -0.00240   1.92307
   A76        1.92046   0.00007  -0.00043   0.00194   0.00151   1.92197
   A77        1.93412  -0.00025  -0.00086   0.00172   0.00086   1.93498
   A78        1.89318  -0.00013   0.00049  -0.00183  -0.00133   1.89184
   A79        1.89511  -0.00032  -0.00110   0.00204   0.00093   1.89605
   A80        1.89463   0.00001  -0.00047   0.00087   0.00041   1.89503
   A81        1.93429  -0.00011   0.00013  -0.00068  -0.00055   1.93373
   A82        1.91717  -0.00004  -0.00025   0.00101   0.00077   1.91794
   A83        1.93108   0.00008  -0.00004   0.00053   0.00049   1.93158
   A84        1.89255   0.00008   0.00015  -0.00039  -0.00024   1.89231
   A85        1.89524   0.00000   0.00001  -0.00025  -0.00024   1.89500
   A86        1.89252  -0.00001   0.00000  -0.00025  -0.00025   1.89227
   A87        1.82547  -0.00011  -0.00210   0.00664   0.00436   1.82984
   A88        1.94937   0.00005   0.00170  -0.00476  -0.00301   1.94636
   A89        1.90050   0.00013  -0.00198   0.00736   0.00542   1.90592
   A90        1.95486   0.00000   0.00191  -0.00624  -0.00427   1.95060
   A91        1.93191   0.00006  -0.00068   0.00220   0.00154   1.93345
   A92        1.90056  -0.00012   0.00092  -0.00440  -0.00351   1.89705
   A93        2.08761  -0.00126  -0.00037   0.00013  -0.00024   2.08737
   A94        1.94964   0.00029  -0.00056   0.00201   0.00144   1.95108
   A95        2.24593   0.00097   0.00093  -0.00215  -0.00122   2.24471
   A96        1.89240  -0.00007  -0.00072   0.00177   0.00093   1.89333
   A97        1.87019  -0.00012   0.00017  -0.00158  -0.00138   1.86881
   A98        1.87535   0.00006  -0.00021   0.00195   0.00179   1.87713
   A99        1.93309   0.00028  -0.00121   0.00545   0.00427   1.93736
   A100       1.95864   0.00003   0.00119  -0.00360  -0.00239   1.95625
   A101       1.93064  -0.00019   0.00073  -0.00389  -0.00317   1.92747
   A102       1.89135   0.00012  -0.00089   0.00327   0.00229   1.89364
   A103       1.85978   0.00009   0.00003   0.00147   0.00153   1.86131
   A104       1.86993  -0.00011  -0.00039   0.00116   0.00080   1.87073
   A105       1.96984  -0.00010   0.00097  -0.00354  -0.00255   1.96729
   A106       1.94588   0.00017  -0.00067   0.00264   0.00199   1.94787
   A107       1.92200  -0.00017   0.00086  -0.00463  -0.00378   1.91822
   A108       2.09783   0.00003   0.00007  -0.00011  -0.00004   2.09779
   A109       2.08994   0.00005  -0.00008   0.00044   0.00036   2.09030
   A110       2.09539  -0.00008   0.00001  -0.00033  -0.00032   2.09507
   A111       2.09918  -0.00003   0.00007  -0.00026  -0.00019   2.09899
   A112       2.09181   0.00007  -0.00018   0.00082   0.00064   2.09245
   A113       2.09219  -0.00004   0.00011  -0.00056  -0.00046   2.09173
   A114       2.12920  -0.00017   0.00032  -0.00123  -0.00091   2.12829
   A115       2.06983   0.00024  -0.00029   0.00173   0.00144   2.07128
   A116       2.08402  -0.00007  -0.00004  -0.00050  -0.00054   2.08349
   A117       2.13003  -0.00018   0.00029  -0.00122  -0.00094   2.12909
   A118       2.06939   0.00032  -0.00025   0.00200   0.00175   2.07114
   A119       2.08368  -0.00014  -0.00005  -0.00079  -0.00084   2.08284
   A120       2.09742  -0.00007  -0.00001  -0.00015  -0.00016   2.09726
   A121       2.09049   0.00003  -0.00002   0.00014   0.00012   2.09061
   A122       2.09527   0.00004   0.00003   0.00001   0.00004   2.09531
   A123       2.09643  -0.00003  -0.00002   0.00002   0.00000   2.09643
   A124       2.09185   0.00000  -0.00002   0.00002   0.00000   2.09185
   A125       2.09491   0.00003   0.00004  -0.00004   0.00000   2.09491
   A126       2.09740  -0.00004  -0.00021   0.00068   0.00047   2.09787
   A127       2.09084   0.00005   0.00023  -0.00051  -0.00027   2.09057
   A128       2.09492   0.00000  -0.00003  -0.00017  -0.00020   2.09473
   A129       2.09661   0.00000  -0.00014   0.00059   0.00045   2.09706
   A130       2.09142   0.00004   0.00021  -0.00047  -0.00026   2.09116
   A131       2.09513  -0.00003  -0.00007  -0.00013  -0.00020   2.09493
   A132       2.09194  -0.00005  -0.00007   0.00015   0.00008   2.09202
   A133       2.09573   0.00001   0.00004  -0.00014  -0.00009   2.09564
   A134       2.09551   0.00004   0.00003  -0.00001   0.00002   2.09552
   A135       2.11182  -0.00024  -0.00011  -0.00009  -0.00020   2.11162
   A136       2.11140  -0.00024  -0.00011  -0.00007  -0.00018   2.11122
   A137       2.05995   0.00048   0.00022   0.00015   0.00037   2.06032
    D1       -2.77465   0.00100   0.00388  -0.00702  -0.00316  -2.77782
    D2        0.58959   0.00063   0.01051  -0.04578  -0.03524   0.55435
    D3       -0.52165  -0.00114   0.00153  -0.01037  -0.00886  -0.53051
    D4        2.84260  -0.00152   0.00816  -0.04912  -0.04094   2.80166
    D5        1.48503  -0.00015   0.00222  -0.01048  -0.00830   1.47674
    D6       -1.43391  -0.00053   0.00885  -0.04924  -0.04037  -1.47428
    D7       -0.41949   0.00076  -0.00194   0.01387   0.01192  -0.40757
    D8        2.68732   0.00066  -0.00437   0.01516   0.01078   2.69810
    D9       -2.63946  -0.00213  -0.00697   0.01806   0.01111  -2.62835
   D10        0.46734  -0.00223  -0.00940   0.01936   0.00997   0.47732
   D11        1.62080   0.00186  -0.00125   0.01671   0.01546   1.63626
   D12       -1.55557   0.00176  -0.00368   0.01800   0.01432  -1.54125
   D13        1.26192  -0.00078   0.00122  -0.00389  -0.00268   1.25924
   D14        3.13457   0.00006  -0.00034   0.00345   0.00311   3.13768
   D15       -0.91357   0.00002   0.00131  -0.00079   0.00052  -0.91305
   D16       -2.85463   0.00171  -0.01733   0.07718   0.05984  -2.79478
   D17        1.55668   0.00127  -0.01706   0.07506   0.05801   1.61468
   D18       -0.57557   0.00073  -0.01744   0.07314   0.05569  -0.51988
   D19        2.88838  -0.00150   0.01721  -0.07518  -0.05797   2.83041
   D20       -1.51601  -0.00128   0.01638  -0.07421  -0.05783  -1.57384
   D21        0.58263  -0.00098   0.01619  -0.07086  -0.05467   0.52796
   D22        1.88312   0.00005  -0.00072   0.01576   0.01501   1.89813
   D23       -2.30302  -0.00117   0.00137   0.01293   0.01431  -2.28871
   D24       -0.15954  -0.00181  -0.00567   0.01791   0.01226  -0.14729
   D25        2.68326  -0.00037   0.00288  -0.01345  -0.01050   2.67276
   D26       -1.63900   0.00001  -0.00057  -0.00009  -0.00073  -1.63973
   D27        0.53399  -0.00021   0.00123  -0.00732  -0.00608   0.52791
   D28       -0.04327  -0.00020   0.00122  -0.00626  -0.00504  -0.04831
   D29        3.09508  -0.00010   0.00288  -0.01193  -0.00906   3.08602
   D30       -0.05754   0.00018  -0.00759   0.02770   0.02010  -0.03744
   D31        2.02972   0.00041  -0.00932   0.03425   0.02491   2.05462
   D32       -2.17823   0.00015  -0.00848   0.02987   0.02140  -2.15683
   D33       -0.16520   0.00005  -0.00339   0.01280   0.00941  -0.15579
   D34       -2.28966   0.00005  -0.00407   0.01436   0.01030  -2.27936
   D35        1.93653   0.00025  -0.00489   0.01840   0.01351   1.95004
   D36        1.16174  -0.00387  -0.00784  -0.10173  -0.10955   1.05218
   D37       -3.01580  -0.00177  -0.00524  -0.08677  -0.09198  -3.10778
   D38       -0.97089  -0.00005  -0.00035  -0.08744  -0.08779  -1.05868
   D39       -2.19466  -0.00339  -0.01364  -0.06554  -0.07919  -2.27385
   D40       -0.08901  -0.00129  -0.01104  -0.05058  -0.06161  -0.15063
   D41        1.95590   0.00043  -0.00616  -0.05125  -0.05743   1.89847
   D42       -2.06585  -0.00041  -0.00205   0.00132  -0.00069  -2.06654
   D43        0.05131  -0.00044  -0.00286   0.00593   0.00311   0.05442
   D44        2.08050  -0.00053  -0.00021  -0.00121  -0.00136   2.07914
   D45        1.28306   0.00070   0.00567  -0.03609  -0.03047   1.25259
   D46       -2.88297   0.00066   0.00487  -0.03149  -0.02667  -2.90964
   D47       -0.85378   0.00057   0.00752  -0.03862  -0.03115  -0.88492
   D48       -1.91926   0.00046  -0.01338   0.05175   0.03836  -1.88090
   D49        2.21885   0.00022  -0.01494   0.05334   0.03840   2.25726
   D50        0.15211   0.00044  -0.01365   0.05323   0.03958   0.19169
   D51        1.14365   0.00004  -0.00240   0.00581   0.00341   1.14706
   D52       -1.00142  -0.00020  -0.00396   0.00740   0.00345  -0.99798
   D53       -3.06817   0.00002  -0.00267   0.00729   0.00463  -3.06354
   D54        3.12335  -0.00043   0.00491  -0.02576  -0.02085   3.10250
   D55       -0.02184  -0.00033   0.00676  -0.03208  -0.02532  -0.04717
   D56        0.06021   0.00000  -0.00604   0.02009   0.01405   0.07427
   D57       -3.08498   0.00011  -0.00419   0.01377   0.00958  -3.07540
   D58        3.09110  -0.00021   0.00438  -0.02015  -0.01576   3.07534
   D59       -0.05678  -0.00025   0.00510  -0.02293  -0.01783  -0.07461
   D60        0.05571   0.00025  -0.00496   0.02227   0.01730   0.07301
   D61       -3.09217   0.00021  -0.00424   0.01949   0.01524  -3.07694
   D62        1.14172   0.00049   0.00029   0.01350   0.01378   1.15550
   D63       -2.94537   0.00001   0.00114   0.00960   0.01074  -2.93462
   D64       -0.92568   0.00020   0.00058   0.00957   0.01015  -0.91553
   D65       -0.92493  -0.00078   0.00050   0.00551   0.00602  -0.91891
   D66        1.27117  -0.00126   0.00136   0.00162   0.00298   1.27415
   D67       -2.99233  -0.00108   0.00080   0.00158   0.00239  -2.98994
   D68       -3.08079   0.00109   0.00446   0.01051   0.01498  -3.06581
   D69       -0.88469   0.00062   0.00532   0.00662   0.01194  -0.87274
   D70        1.13500   0.00080   0.00476   0.00658   0.01135   1.14635
   D71        1.48460   0.00117   0.00589  -0.01489  -0.00901   1.47559
   D72       -0.64842  -0.00014   0.00401  -0.02934  -0.02537  -0.67379
   D73       -2.66170  -0.00132  -0.00105  -0.02736  -0.02840  -2.69010
   D74       -2.71239   0.00126   0.00700  -0.00968  -0.00270  -2.71508
   D75        1.43778  -0.00005   0.00512  -0.02413  -0.01905   1.41873
   D76       -0.57549  -0.00123   0.00006  -0.02215  -0.02209  -0.59758
   D77       -0.61501   0.00104   0.00830  -0.01746  -0.00914  -0.62415
   D78       -2.74803  -0.00028   0.00641  -0.03191  -0.02549  -2.77352
   D79        1.52188  -0.00145   0.00135  -0.02993  -0.02853   1.49335
   D80       -1.33947  -0.00007  -0.00081   0.00256   0.00175  -1.33772
   D81        0.79805  -0.00008  -0.00168   0.00421   0.00252   0.80057
   D82        2.83967   0.00003  -0.00163   0.00553   0.00390   2.84357
   D83        2.74611   0.00013  -0.00127   0.00308   0.00182   2.74793
   D84       -1.39956   0.00012  -0.00214   0.00473   0.00259  -1.39697
   D85        0.64207   0.00023  -0.00209   0.00606   0.00397   0.64604
   D86        0.72476  -0.00001  -0.00146   0.00418   0.00272   0.72748
   D87        2.86227  -0.00002  -0.00233   0.00582   0.00349   2.86577
   D88       -1.37928   0.00009  -0.00228   0.00715   0.00487  -1.37441
   D89        1.36340   0.00090   0.00813  -0.02349  -0.01536   1.34805
   D90       -2.79238   0.00045   0.00589  -0.01836  -0.01247  -2.80485
   D91       -0.72665   0.00033   0.00577  -0.01996  -0.01419  -0.74084
   D92       -0.74694   0.00012   0.00745  -0.02661  -0.01916  -0.76610
   D93        1.38046  -0.00034   0.00521  -0.02148  -0.01627   1.36419
   D94       -2.83699  -0.00045   0.00509  -0.02308  -0.01799  -2.85498
   D95       -2.77346   0.00037   0.00575  -0.02118  -0.01543  -2.78890
   D96       -0.64606  -0.00008   0.00350  -0.01605  -0.01254  -0.65861
   D97        1.41967  -0.00020   0.00339  -0.01765  -0.01426   1.40541
   D98       -1.44912   0.00016  -0.01138   0.04292   0.03154  -1.41758
   D99        1.70476   0.00016  -0.01070   0.04100   0.03030   1.73505
   D100       2.68656   0.00019  -0.01109   0.04228   0.03119   2.71775
   D101      -0.44275   0.00018  -0.01041   0.04036   0.02995  -0.41280
   D102       0.63638   0.00029  -0.01040   0.04137   0.03097   0.66735
   D103      -2.49292   0.00029  -0.00972   0.03944   0.02973  -2.46319
   D104      -0.98957  -0.00003   0.00305  -0.01124  -0.00818  -0.99775
   D105      -3.07780  -0.00029   0.00123  -0.00722  -0.00598  -3.08378
   D106       1.10985  -0.00019   0.00264  -0.01067  -0.00803   1.10182
   D107      -3.10177   0.00027   0.00537  -0.01614  -0.01077  -3.11255
   D108       1.09318   0.00001   0.00355  -0.01212  -0.00857   1.08461
   D109      -1.00236   0.00011   0.00496  -0.01558  -0.01062  -1.01298
   D110       1.10496   0.00022   0.00376  -0.01188  -0.00812   1.09684
   D111      -0.98327  -0.00004   0.00194  -0.00786  -0.00592  -0.98919
   D112      -3.07881   0.00006   0.00335  -0.01132  -0.00797  -3.08678
   D113       1.06367  -0.00007  -0.00397   0.01162   0.00765   1.07132
   D114      -3.12859  -0.00007  -0.00386   0.01136   0.00750  -3.12109
   D115      -1.03973  -0.00006  -0.00404   0.01204   0.00800  -1.03173
   D116      -3.09034  -0.00003  -0.00458   0.01289   0.00831  -3.08202
   D117      -0.99941  -0.00003  -0.00447   0.01263   0.00816  -0.99125
   D118       1.08945  -0.00002  -0.00465   0.01330   0.00866   1.09811
   D119      -1.01037   0.00020  -0.00256   0.00943   0.00687  -1.00350
   D120       1.08055   0.00020  -0.00245   0.00917   0.00672   1.08727
   D121      -3.11377   0.00021  -0.00263   0.00985   0.00721  -3.10656
   D122      -3.12902  -0.00001   0.00037  -0.00141  -0.00104  -3.13006
   D123       0.01966  -0.00002   0.00034  -0.00147  -0.00114   0.01852
   D124       0.00044  -0.00001  -0.00030   0.00049   0.00019   0.00063
   D125      -3.13407  -0.00002  -0.00033   0.00042   0.00009  -3.13398
   D126       3.12868   0.00001  -0.00040   0.00148   0.00108   3.12976
   D127      -0.01698   0.00002  -0.00020   0.00107   0.00087  -0.01611
   D128      -0.00070   0.00001   0.00028  -0.00043  -0.00015  -0.00086
   D129       3.13683   0.00002   0.00047  -0.00084  -0.00037   3.13646
   D130       1.69237   0.00045  -0.01838   0.06876   0.05038   1.74275
   D131      -0.42556   0.00049  -0.02030   0.07475   0.05446  -0.37110
   D132      -2.52509   0.00052  -0.02120   0.07837   0.05715  -2.46794
   D133      -0.33532   0.00029  -0.01642   0.06061   0.04420  -0.29112
   D134      -2.45324   0.00033  -0.01834   0.06660   0.04828  -2.40497
   D135       1.73040   0.00036  -0.01924   0.07021   0.05097   1.78137
   D136      -2.47940   0.00013  -0.01823   0.06629   0.04808  -2.43132
   D137       1.68586   0.00017  -0.02015   0.07228   0.05216   1.73802
   D138      -0.41368   0.00021  -0.02104   0.07589   0.05485  -0.35883
   D139      -1.73089  -0.00045   0.01799  -0.06717  -0.04917  -1.78006
   D140       2.50491  -0.00042   0.01890  -0.06942  -0.05050   2.45441
   D141       0.33776  -0.00041   0.01798  -0.06578  -0.04780   0.28996
   D142       0.25103  -0.00024   0.01518  -0.05570  -0.04052   0.21051
   D143      -1.79635  -0.00021   0.01609  -0.05795  -0.04185  -1.83820
   D144       2.31968  -0.00020   0.01517  -0.05431  -0.03915   2.28053
   D145       2.40505  -0.00009   0.01727  -0.06232  -0.04506   2.35999
   D146       0.35768  -0.00006   0.01818  -0.06457  -0.04639   0.31128
   D147      -1.80948  -0.00005   0.01726  -0.06093  -0.04369  -1.85317
   D148       3.11400  -0.00008  -0.00115  -0.00011  -0.00126   3.11273
   D149      -0.01010  -0.00005  -0.00088  -0.00019  -0.00107  -0.01118
   D150       0.00603   0.00002   0.00118  -0.00132  -0.00014   0.00589
   D151      -3.11808   0.00005   0.00146  -0.00141   0.00005  -3.11803
   D152      -3.11363   0.00008   0.00094   0.00088   0.00182  -3.11181
   D153       0.01325   0.00002   0.00047  -0.00031   0.00016   0.01341
   D154      -0.00561  -0.00002  -0.00140   0.00211   0.00071  -0.00490
   D155       3.12127  -0.00007  -0.00187   0.00092  -0.00095   3.12032
   D156       0.31599  -0.00021   0.01281  -0.04744  -0.03462   0.28137
   D157       2.37140  -0.00008   0.01285  -0.04560  -0.03276   2.33864
   D158      -1.73780  -0.00025   0.01422  -0.05241  -0.03818  -1.77598
   D159       2.43028  -0.00022   0.01459  -0.05244  -0.03786   2.39242
   D160      -1.79749  -0.00009   0.01462  -0.05060  -0.03600  -1.83349
   D161       0.37649  -0.00026   0.01600  -0.05741  -0.04142   0.33508
   D162      -1.72824  -0.00033   0.01661  -0.06085  -0.04421  -1.77246
   D163       0.32717  -0.00020   0.01665  -0.05901  -0.04235   0.28481
   D164       2.50116  -0.00037   0.01802  -0.06582  -0.04777   2.45338
   D165       0.00053   0.00000   0.00016  -0.00032  -0.00016   0.00037
   D166      -3.13739  -0.00001   0.00011  -0.00031  -0.00020  -3.13759
   D167       3.13502   0.00002   0.00019  -0.00025  -0.00006   3.13495
   D168      -0.00291   0.00001   0.00015  -0.00025  -0.00010  -0.00301
   D169      -0.00001   0.00000  -0.00011   0.00020   0.00010   0.00009
   D170       3.13847   0.00001   0.00002  -0.00004  -0.00002   3.13844
   D171      -3.13754  -0.00001  -0.00031   0.00061   0.00031  -3.13723
   D172       0.00093  -0.00001  -0.00018   0.00037   0.00019   0.00112
   D173      -0.00202  -0.00001  -0.00035  -0.00021  -0.00056  -0.00258
   D174      -3.13699   0.00000  -0.00036   0.00068   0.00031  -3.13668
   D175       3.12194  -0.00004  -0.00062  -0.00011  -0.00073   3.12121
   D176      -0.01302  -0.00003  -0.00064   0.00078   0.00014  -0.01288
   D177       0.00120   0.00001   0.00078  -0.00134  -0.00057   0.00063
   D178       3.13584  -0.00002   0.00075  -0.00286  -0.00211   3.13373
   D179      -3.12556   0.00006   0.00125  -0.00017   0.00108  -3.12448
   D180       0.00908   0.00003   0.00122  -0.00168  -0.00046   0.00862
   D181      -0.00124   0.00000   0.00001   0.00009   0.00010  -0.00114
   D182      -3.13993  -0.00001   0.00004  -0.00018  -0.00014  -3.14008
   D183       3.13667   0.00001   0.00006   0.00008   0.00014   3.13681
   D184      -0.00201   0.00000   0.00008  -0.00019  -0.00010  -0.00212
   D185       0.00098   0.00000  -0.00004  -0.00003  -0.00007   0.00091
   D186       3.13967   0.00001  -0.00006   0.00024   0.00018   3.13984
   D187      -3.13749  -0.00001  -0.00016   0.00022   0.00005  -3.13743
   D188       0.00120   0.00000  -0.00019   0.00049   0.00030   0.00150
   D189       3.13296  -0.00004   0.00037  -0.00169  -0.00132   3.13165
   D190      -0.00252   0.00001  -0.00032   0.00101   0.00069  -0.00183
   D191      -0.01527  -0.00005   0.00039  -0.00258  -0.00219  -0.01746
   D192       3.13243   0.00000  -0.00030   0.00012  -0.00018   3.13225
   D193      -3.13257   0.00004  -0.00058   0.00245   0.00187  -3.13070
   D194       0.00292   0.00000   0.00011  -0.00025  -0.00014   0.00278
   D195       0.01599   0.00007  -0.00056   0.00397   0.00341   0.01940
   D196      -3.13170   0.00003   0.00014   0.00127   0.00140  -3.13030
         Item               Value     Threshold  Converged?
 Maximum Force            0.010276     0.000450     NO 
 RMS     Force            0.001222     0.000300     NO 
 Maximum Displacement     0.770686     0.001800     NO 
 RMS     Displacement     0.159844     0.001200     NO 
 Predicted change in Energy=-1.404280D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        3.422579   -0.139338   -0.467986
      2         15           0       -0.061345   -2.726799   -2.303447
      3          8           0       -0.325031   -1.977975   -0.914930
      4          8           0       -3.777678   -0.461300    1.546267
      5          8           0       -6.641875    0.386817    2.843153
      6          8           0        4.542272   -0.977887   -0.639030
      7          8           0        2.787086    0.307445   -1.653206
      8          8           0        1.510603   -2.988528   -2.293515
      9          8           0       -0.680165   -4.172138   -2.058234
     10          8           0       -3.779511   -0.814466   -0.698402
     11          8           0       -0.477781   -2.117896   -3.554732
     12          7           0        2.311402   -0.869069    0.496494
     13          7           0       -1.932931    0.195886    0.366326
     14          7           0        5.086188    4.613744    2.573178
     15          6           0        0.126430   -0.634221   -0.807099
     16          6           0       -1.100143    0.337265   -0.800596
     17          6           0        0.921460   -0.498716    0.518077
     18          6           0        2.749860   -1.768641    1.542612
     19          6           0       -0.565267    1.775300   -0.986131
     20          6           0        2.274500   -3.228444    1.439738
     21          6           0       -1.613903    2.683893   -1.523343
     22          6           0       -5.116811   -0.990248    1.585526
     23          6           0        3.880597    1.202106    0.417133
     24          6           0        3.078271   -3.979258    0.400612
     25          6           0        2.402569   -3.890378    2.796373
     26          6           0       -5.302394   -1.601586    2.980794
     27          6           0       -3.177072   -0.386101    0.299361
     28          6           0       -6.137473    0.156499    1.523510
     29          6           0       -6.074329   -0.548930    3.768938
     30          6           0       -1.888959    2.700428   -2.896741
     31          6           0       -2.323765    3.536487   -0.670266
     32          6           0        4.999574    1.168017    1.264033
     33          6           0        3.183532    2.415920    0.306211
     34          6           0       -2.860670    3.559589   -3.406712
     35          6           0       -3.294949    4.394890   -1.183669
     36          6           0        5.411162    2.278193    1.976819
     37          6           0        3.566521    3.546194    1.002555
     38          6           0       -3.564382    4.408184   -2.551883
     39          6           0        4.698982    3.505643    1.864601
     40          1           0        0.748573   -0.384405   -1.716118
     41          1           0       -1.738383    0.090916   -1.706498
     42          1           0        0.376571   -1.122537    1.286536
     43          1           0        0.856895    0.584041    0.834916
     44          1           0        3.880477   -1.764959    1.540712
     45          1           0        2.413079   -1.361707    2.541299
     46          1           0       -0.172952    2.181066   -0.015453
     47          1           0        0.301124    1.732858   -1.704257
     48          1           0        1.189186   -3.245693    1.139274
     49          1           0       -1.564283    0.436330    1.253995
     50          1           0       -5.258845   -1.731808    0.757234
     51          1           0        3.002170   -3.466338   -0.591125
     52          1           0        2.687274   -5.019244    0.290324
     53          1           0        4.154429   -4.032993    0.692808
     54          1           0        1.761782   -3.374498    3.551194
     55          1           0        2.080432   -4.957580    2.730323
     56          1           0        3.461309   -3.862673    3.150107
     57          1           0       -4.321396   -1.838732    3.457694
     58          1           0       -5.895335   -2.544976    2.892892
     59          1           0       -7.012320   -0.119019    0.880436
     60          1           0       -5.676014    1.111674    1.167130
     61          1           0       -6.927212   -0.982930    4.349564
     62          1           0       -5.401614    0.029387    4.453765
     63          1           0       -1.339114    2.026980   -3.572537
     64          1           0       -2.117737    3.526703    0.410090
     65          1           0        5.574417    0.226574    1.346397
     66          1           0        2.310829    2.466963   -0.372777
     67          1           0       -3.073857    3.564294   -4.485919
     68          1           0       -3.850853    5.059948   -0.506759
     69          1           0        6.295909    2.212913    2.626595
     70          1           0        2.998879    4.480442    0.883215
     71          1           0       -4.331762    5.084437   -2.955712
     72          1           0        1.930735   -3.158540   -3.132076
     73          1           0       -0.862300   -4.686635   -2.840531
     74          1           0        4.618186    5.473602    2.444052
     75          1           0        5.904630    4.588529    3.125013
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0906317      0.0558890      0.0482137
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2673.7935442761 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.676082103578     A.U. after   14 cycles
             Convg  =    0.3626D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.001170287   -0.001046312   -0.000456290
      2       15           0.000391949   -0.001209193   -0.001884169
      3        8           0.001426391   -0.005018787   -0.000488459
      4        8          -0.001096070    0.000847096    0.000247961
      5        8           0.000311099    0.000566524    0.000303744
      6        8           0.001858505    0.001100268   -0.000065162
      7        8          -0.001043397   -0.000039588   -0.000010935
      8        8          -0.000652067    0.002764250   -0.001196592
      9        8           0.002596589    0.000797268   -0.000283096
     10        8           0.000193563   -0.000225297   -0.001251016
     11        8          -0.000455922    0.000297593    0.000710393
     12        7          -0.002275006    0.003173881   -0.001077234
     13        7          -0.001108304   -0.001581178    0.001058087
     14        7          -0.001479187    0.002201711    0.000528354
     15        6           0.000216103    0.003931978    0.000359139
     16        6           0.000134583    0.001830769   -0.000989189
     17        6           0.001392818    0.001542526    0.001055796
     18        6          -0.001326747   -0.001776633    0.001350462
     19        6          -0.000452439    0.000080306   -0.000183676
     20        6           0.000273331   -0.001424372    0.001140650
     21        6           0.000103059    0.000193516   -0.000000199
     22        6           0.001488862   -0.000550870    0.000435076
     23        6          -0.000139072   -0.000568424   -0.001181170
     24        6          -0.000984487   -0.000206221    0.000033918
     25        6           0.000449373   -0.000400329    0.000360107
     26        6           0.000249055   -0.000999947    0.000796251
     27        6          -0.000778935    0.001015553    0.000080975
     28        6           0.000741011    0.000522131   -0.000904855
     29        6          -0.000074816   -0.000252968    0.001384932
     30        6          -0.000115068    0.000180161   -0.000297965
     31        6           0.000338763    0.000043829    0.000229331
     32        6          -0.000656338   -0.000175467    0.000474590
     33        6           0.000462671    0.000843687   -0.000018950
     34        6           0.000104363    0.000099589   -0.000014119
     35        6           0.000016911    0.000044436    0.000076308
     36        6          -0.000332696   -0.000831610   -0.000022413
     37        6           0.000692385    0.000065973   -0.000359710
     38        6           0.000021587   -0.000027367   -0.000074797
     39        6           0.000807910   -0.001114368   -0.000321590
     40        1           0.000660567    0.000154153   -0.000379076
     41        1          -0.000206352   -0.000067540    0.000006281
     42        1           0.000740268   -0.000103410    0.000529170
     43        1           0.000065981   -0.000702424   -0.000241352
     44        1           0.000110910    0.000707380    0.000008586
     45        1          -0.000779165   -0.000603039    0.000259567
     46        1          -0.000234795    0.000001978    0.000054081
     47        1          -0.000411889   -0.000231802   -0.000163274
     48        1          -0.000493410   -0.000489814    0.000489186
     49        1           0.000252345    0.000155889   -0.000184766
     50        1          -0.000215612   -0.000210231   -0.000281054
     51        1           0.000887293    0.000508484   -0.000215130
     52        1           0.000130964    0.000142752   -0.000235239
     53        1           0.000054104   -0.000186521   -0.000026268
     54        1          -0.000022408   -0.000074446   -0.000029613
     55        1           0.000060580   -0.000008873    0.000131444
     56        1           0.000041227   -0.000014431   -0.000051806
     57        1           0.000005576   -0.000588992    0.000081855
     58        1           0.000504414    0.000281661   -0.000006357
     59        1           0.000201797   -0.000258675    0.000081346
     60        1           0.000041400    0.000161482   -0.000564608
     61        1          -0.000070580   -0.000236999    0.000431115
     62        1          -0.000205531    0.000125818   -0.000155593
     63        1           0.000001331   -0.000010802    0.000003934
     64        1           0.000007281   -0.000026761   -0.000026429
     65        1          -0.000034664   -0.000113975   -0.000027042
     66        1           0.000186312   -0.000081843   -0.000185386
     67        1           0.000007388    0.000008371   -0.000013510
     68        1           0.000021920    0.000015945    0.000001006
     69        1           0.000088602    0.000055620   -0.000057993
     70        1          -0.000087726   -0.000087124   -0.000012737
     71        1           0.000007698    0.000025013    0.000000049
     72        1           0.000604971   -0.002375159    0.000392115
     73        1          -0.002094331   -0.000889754   -0.000003877
     74        1           0.000021131    0.000160128    0.000424672
     75        1           0.000022360    0.000163824    0.000422215
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005018787 RMS     0.000856876

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006165779 RMS     0.000778149
 Search for a local minimum.
 Step number  10 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    9   10
 DE= -1.38D-03 DEPred=-1.40D-03 R= 9.85D-01
 SS=  1.41D+00  RLast= 3.88D-01 DXNew= 2.0182D+00 1.1654D+00
 Trust test= 9.85D-01 RLast= 3.88D-01 DXMaxT set to 1.20D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00219   0.00233   0.00251   0.00361   0.00375
     Eigenvalues ---    0.00380   0.00396   0.00617   0.00654   0.00752
     Eigenvalues ---    0.00875   0.00903   0.00933   0.00971   0.01032
     Eigenvalues ---    0.01382   0.01393   0.01550   0.01554   0.01575
     Eigenvalues ---    0.01599   0.01965   0.01985   0.02045   0.02121
     Eigenvalues ---    0.02154   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02159
     Eigenvalues ---    0.02245   0.02841   0.02980   0.03187   0.03327
     Eigenvalues ---    0.03511   0.03739   0.03864   0.04137   0.04164
     Eigenvalues ---    0.04389   0.04653   0.04806   0.04865   0.05003
     Eigenvalues ---    0.05088   0.05190   0.05220   0.05416   0.05451
     Eigenvalues ---    0.05579   0.05586   0.05589   0.05621   0.05683
     Eigenvalues ---    0.05710   0.05787   0.05961   0.06097   0.06480
     Eigenvalues ---    0.06711   0.07170   0.08250   0.08393   0.09185
     Eigenvalues ---    0.09916   0.09953   0.10045   0.10252   0.11002
     Eigenvalues ---    0.11430   0.11535   0.11756   0.12340   0.12721
     Eigenvalues ---    0.13160   0.13188   0.13645   0.13732   0.13778
     Eigenvalues ---    0.14972   0.15855   0.15921   0.15954   0.15994
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16011
     Eigenvalues ---    0.16048   0.16280   0.16408   0.16560   0.17433
     Eigenvalues ---    0.18818   0.19100   0.20403   0.20899   0.21134
     Eigenvalues ---    0.21460   0.21929   0.21999   0.22000   0.22000
     Eigenvalues ---    0.22089   0.22599   0.22699   0.22775   0.23304
     Eigenvalues ---    0.23528   0.24522   0.24874   0.24935   0.24970
     Eigenvalues ---    0.24988   0.24998   0.24999   0.25039   0.27120
     Eigenvalues ---    0.27403   0.28277   0.28389   0.29079   0.29136
     Eigenvalues ---    0.29479   0.29523   0.29986   0.30689   0.31108
     Eigenvalues ---    0.31576   0.33103   0.33711   0.33869   0.33877
     Eigenvalues ---    0.33945   0.34006   0.34090   0.34096   0.34140
     Eigenvalues ---    0.34183   0.34193   0.34208   0.34210   0.34222
     Eigenvalues ---    0.34235   0.34243   0.34258   0.34357   0.34384
     Eigenvalues ---    0.34394   0.34429   0.34516   0.34647   0.35084
     Eigenvalues ---    0.35125   0.35160   0.35182   0.35184   0.35211
     Eigenvalues ---    0.35249   0.35255   0.35271   0.35278   0.36335
     Eigenvalues ---    0.38217   0.39221   0.39552   0.40399   0.42073
     Eigenvalues ---    0.42116   0.42339   0.42877   0.43874   0.44970
     Eigenvalues ---    0.45297   0.45752   0.45835   0.46033   0.46460
     Eigenvalues ---    0.46468   0.46471   0.46479   0.46484   0.46489
     Eigenvalues ---    0.46740   0.47389   0.48033   0.48342   0.49666
     Eigenvalues ---    0.50893   0.51206   0.51629   0.64164   0.75206
     Eigenvalues ---    0.87938   0.91666   0.94311   0.952971000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.34971040D-03 EMin= 2.18934733D-03
 Quartic linear search produced a step of  0.19671.
 Iteration  1 RMS(Cart)=  0.08462632 RMS(Int)=  0.00209633
 Iteration  2 RMS(Cart)=  0.00367750 RMS(Int)=  0.00011338
 Iteration  3 RMS(Cart)=  0.00000550 RMS(Int)=  0.00011333
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011333
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66320   0.00204   0.00002   0.00164   0.00166   2.66486
    R2        2.67796   0.00057  -0.00030  -0.00104  -0.00133   2.67662
    R3        3.10367  -0.00130  -0.00039  -0.00487  -0.00526   3.09840
    R4        3.15798  -0.00037   0.00207   0.00771   0.00978   3.16777
    R5        3.02253  -0.00231   0.00084  -0.00133  -0.00049   3.02204
    R6        3.01150  -0.00008   0.00007   0.00033   0.00039   3.01190
    R7        3.00702  -0.00025   0.00012   0.00028   0.00040   3.00742
    R8        2.74492   0.00058   0.00032   0.00305   0.00338   2.74829
    R9        2.68655  -0.00617   0.00064  -0.01188  -0.01124   2.67531
   R10        2.72187  -0.00346   0.00003  -0.00779  -0.00776   2.71410
   R11        2.61927  -0.00241  -0.00028  -0.00606  -0.00634   2.61293
   R12        2.70497  -0.00121   0.00026  -0.00253  -0.00212   2.70284
   R13        2.70885  -0.00114   0.00012  -0.00280  -0.00246   2.70639
   R14        1.80129   0.00027   0.00041   0.00280   0.00321   1.80451
   R15        1.80255   0.00025   0.00030   0.00223   0.00253   1.80509
   R16        2.34658  -0.00112  -0.00007  -0.00152  -0.00158   2.34500
   R17        2.71856  -0.00425  -0.00139  -0.01666  -0.01805   2.70051
   R18        2.73576  -0.00523   0.00123  -0.01011  -0.00888   2.72688
   R19        2.72228  -0.00174   0.00029  -0.00302  -0.00274   2.71954
   R20        2.59869  -0.00114   0.00052  -0.00002   0.00050   2.59919
   R21        1.87233   0.00026   0.00012   0.00139   0.00151   1.87384
   R22        2.59099  -0.00319   0.00092  -0.00310  -0.00219   2.58881
   R23        1.86601  -0.00015   0.00018   0.00080   0.00098   1.86699
   R24        1.86596  -0.00015   0.00018   0.00081   0.00100   1.86696
   R25        2.95687  -0.00046  -0.00034  -0.00334  -0.00369   2.95318
   R26        2.93153  -0.00359  -0.00137  -0.01654  -0.01791   2.91362
   R27        2.13446  -0.00006  -0.00012  -0.00117  -0.00129   2.13317
   R28        2.92050  -0.00062  -0.00005  -0.00212  -0.00217   2.91834
   R29        2.14523   0.00013  -0.00019  -0.00119  -0.00138   2.14385
   R30        2.13513  -0.00073   0.00023  -0.00161  -0.00138   2.13374
   R31        2.13541   0.00074  -0.00081  -0.00171  -0.00251   2.13289
   R32        2.90771  -0.00199  -0.00034  -0.00764  -0.00798   2.89973
   R33        2.13657   0.00013  -0.00014  -0.00083  -0.00097   2.13560
   R34        2.13497   0.00007  -0.00038  -0.00194  -0.00232   2.13264
   R35        2.81168  -0.00076   0.00024  -0.00114  -0.00090   2.81078
   R36        2.12186  -0.00016  -0.00022  -0.00170  -0.00191   2.11995
   R37        2.12805  -0.00040  -0.00024  -0.00263  -0.00287   2.12518
   R38        2.85939  -0.00019   0.00021   0.00040   0.00060   2.86000
   R39        2.86281  -0.00050  -0.00031  -0.00288  -0.00319   2.85962
   R40        2.12834   0.00057  -0.00007   0.00088   0.00081   2.12915
   R41        2.64707  -0.00033   0.00005  -0.00058  -0.00053   2.64654
   R42        2.64464  -0.00035  -0.00005  -0.00107  -0.00112   2.64353
   R43        2.89994  -0.00188   0.00017  -0.00566  -0.00571   2.89423
   R44        2.90344  -0.00085   0.00025  -0.00230  -0.00218   2.90126
   R45        2.11797  -0.00029   0.00025   0.00002   0.00027   2.11824
   R46        2.65270  -0.00095   0.00004  -0.00198  -0.00194   2.65076
   R47        2.65340  -0.00108   0.00011  -0.00200  -0.00189   2.65151
   R48        2.11482  -0.00059  -0.00010  -0.00206  -0.00216   2.11266
   R49        2.10991   0.00005  -0.00016  -0.00081  -0.00097   2.10895
   R50        2.10972   0.00004  -0.00041  -0.00190  -0.00230   2.10741
   R51        2.10981   0.00006  -0.00014  -0.00070  -0.00084   2.10898
   R52        2.11029  -0.00002  -0.00015  -0.00093  -0.00108   2.10920
   R53        2.11009   0.00005  -0.00016  -0.00079  -0.00095   2.10914
   R54        2.88153  -0.00063   0.00034  -0.00100  -0.00065   2.88089
   R55        2.10942  -0.00018   0.00044   0.00134   0.00178   2.11120
   R56        2.11218  -0.00006  -0.00024  -0.00158  -0.00182   2.11035
   R57        2.11684  -0.00018  -0.00009  -0.00125  -0.00133   2.11551
   R58        2.11473  -0.00029   0.00027   0.00013   0.00040   2.11513
   R59        2.11522  -0.00030   0.00025  -0.00001   0.00023   2.11545
   R60        2.11783  -0.00011  -0.00006  -0.00098  -0.00103   2.11680
   R61        2.63375  -0.00016   0.00003  -0.00025  -0.00023   2.63352
   R62        2.08090   0.00000  -0.00010  -0.00054  -0.00064   2.08026
   R63        2.63455  -0.00008   0.00009   0.00021   0.00030   2.63485
   R64        2.07845   0.00002  -0.00010  -0.00050  -0.00060   2.07785
   R65        2.61163  -0.00042   0.00031   0.00044   0.00075   2.61238
   R66        2.09030  -0.00012  -0.00013  -0.00110  -0.00123   2.08907
   R67        2.61103  -0.00046   0.00028   0.00020   0.00048   2.61152
   R68        2.09175  -0.00024  -0.00016  -0.00155  -0.00171   2.09004
   R69        2.63619   0.00000   0.00008   0.00036   0.00043   2.63662
   R70        2.07884  -0.00002  -0.00006  -0.00047  -0.00052   2.07831
   R71        2.63533  -0.00008   0.00004   0.00001   0.00005   2.63538
   R72        2.07830  -0.00002  -0.00006  -0.00050  -0.00056   2.07774
   R73        2.69007  -0.00113  -0.00029  -0.00390  -0.00419   2.68588
   R74        2.07805   0.00011  -0.00014  -0.00037  -0.00051   2.07755
   R75        2.69061  -0.00106  -0.00026  -0.00362  -0.00388   2.68673
   R76        2.07808   0.00012  -0.00014  -0.00039  -0.00053   2.07755
   R77        2.07807  -0.00002  -0.00003  -0.00041  -0.00045   2.07762
    A1        2.02904   0.00049  -0.00034   0.00377   0.00343   2.03247
    A2        1.92243   0.00060   0.00016   0.00336   0.00353   1.92596
    A3        1.90091  -0.00021   0.00058   0.00081   0.00139   1.90230
    A4        1.90480  -0.00072  -0.00107  -0.00674  -0.00781   1.89699
    A5        1.88895   0.00066   0.00028   0.00305   0.00329   1.89224
    A6        1.80395  -0.00098   0.00050  -0.00527  -0.00477   1.79918
    A7        1.80709  -0.00054  -0.00034  -0.00294  -0.00328   1.80381
    A8        1.80016   0.00019   0.00009   0.00047   0.00056   1.80072
    A9        2.09938  -0.00025  -0.00046  -0.00409  -0.00455   2.09483
   A10        1.80644   0.00047   0.00113   0.00847   0.00959   1.81602
   A11        1.93586   0.00050  -0.00001   0.00280   0.00278   1.93864
   A12        1.98451  -0.00030  -0.00018  -0.00295  -0.00315   1.98136
   A13        2.04431  -0.00155  -0.00030  -0.00825  -0.00854   2.03576
   A14        2.03456  -0.00362  -0.00076  -0.01628  -0.01704   2.01752
   A15        1.92928  -0.00049   0.00051   0.00034   0.00047   1.92975
   A16        2.04719   0.00010  -0.00080  -0.00329  -0.00409   2.04309
   A17        2.02394  -0.00013  -0.00030  -0.00230  -0.00260   2.02134
   A18        2.15089  -0.00016   0.00056   0.00435   0.00488   2.15577
   A19        2.08924   0.00223  -0.00032   0.00432   0.00396   2.09320
   A20        2.02834  -0.00212   0.00082  -0.01014  -0.00935   2.01899
   A21        2.12364  -0.00046   0.00004  -0.00319  -0.00371   2.11993
   A22        2.07924   0.00014  -0.00038  -0.00149  -0.00243   2.07682
   A23        2.07482   0.00027  -0.00022  -0.00052  -0.00131   2.07351
   A24        2.09709  -0.00021  -0.00019  -0.00323  -0.00401   2.09308
   A25        2.09701  -0.00022  -0.00019  -0.00328  -0.00406   2.09294
   A26        2.08078   0.00036  -0.00030  -0.00021  -0.00112   2.07966
   A27        1.91583  -0.00081   0.00092  -0.00674  -0.00583   1.91001
   A28        1.88610  -0.00157   0.00140  -0.00912  -0.00772   1.87838
   A29        1.89961   0.00097  -0.00030   0.00465   0.00435   1.90397
   A30        1.92193   0.00205  -0.00125   0.00454   0.00326   1.92518
   A31        1.87319  -0.00009   0.00016   0.00839   0.00855   1.88174
   A32        1.96696  -0.00055  -0.00089  -0.00183  -0.00275   1.96420
   A33        1.97752   0.00011   0.00022   0.00445   0.00468   1.98220
   A34        1.96995  -0.00044  -0.00077  -0.00491  -0.00571   1.96424
   A35        1.87560   0.00001   0.00059  -0.00168  -0.00111   1.87448
   A36        1.88169   0.00057   0.00031   0.00696   0.00728   1.88898
   A37        1.87829  -0.00017  -0.00023  -0.00200  -0.00222   1.87607
   A38        1.87623  -0.00009  -0.00014  -0.00326  -0.00340   1.87282
   A39        2.04863  -0.00154  -0.00159  -0.01143  -0.01304   2.03559
   A40        1.91136   0.00007   0.00185  -0.00199  -0.00013   1.91122
   A41        1.88188   0.00046  -0.00094   0.00333   0.00236   1.88424
   A42        1.86044   0.00034   0.00230   0.00289   0.00517   1.86561
   A43        1.86913   0.00084  -0.00180   0.00504   0.00321   1.87234
   A44        1.88681  -0.00008   0.00029   0.00327   0.00355   1.89036
   A45        2.03492  -0.00214   0.00100  -0.00850  -0.00753   2.02740
   A46        1.87510   0.00169   0.00002   0.01355   0.01360   1.88870
   A47        1.90145  -0.00048  -0.00044  -0.01193  -0.01238   1.88907
   A48        1.88800  -0.00035   0.00004  -0.00067  -0.00062   1.88738
   A49        1.88466   0.00136  -0.00018   0.00422   0.00395   1.88861
   A50        1.87382   0.00005  -0.00056   0.00440   0.00387   1.87769
   A51        1.94727  -0.00020  -0.00006  -0.00151  -0.00157   1.94570
   A52        1.93199   0.00022   0.00000   0.00215   0.00215   1.93415
   A53        1.88363   0.00006   0.00015   0.00087   0.00101   1.88464
   A54        1.91527  -0.00004   0.00015   0.00036   0.00051   1.91578
   A55        1.91241  -0.00008  -0.00039  -0.00426  -0.00465   1.90775
   A56        1.87139   0.00005   0.00015   0.00246   0.00261   1.87401
   A57        1.93111   0.00083  -0.00029   0.00128   0.00097   1.93208
   A58        1.90556  -0.00049   0.00033  -0.00375  -0.00342   1.90214
   A59        1.90717  -0.00027   0.00024   0.00042   0.00066   1.90783
   A60        1.93186  -0.00069   0.00043  -0.00398  -0.00355   1.92831
   A61        1.89766   0.00007  -0.00016   0.00319   0.00303   1.90069
   A62        1.88986   0.00055  -0.00055   0.00295   0.00240   1.89226
   A63        2.09394  -0.00007  -0.00005  -0.00058  -0.00063   2.09331
   A64        2.10532  -0.00009  -0.00001  -0.00036  -0.00037   2.10495
   A65        2.08388   0.00017   0.00006   0.00095   0.00101   2.08488
   A66        1.85825  -0.00029   0.00085   0.00049   0.00152   1.85978
   A67        1.92030  -0.00004   0.00028   0.00021   0.00065   1.92095
   A68        1.91841   0.00000  -0.00036  -0.00200  -0.00251   1.91590
   A69        1.82730   0.00018   0.00116   0.00774   0.00814   1.83543
   A70        1.97472   0.00008  -0.00098  -0.00349  -0.00421   1.97052
   A71        1.96039   0.00005  -0.00079  -0.00239  -0.00293   1.95746
   A72        2.11593  -0.00032   0.00000  -0.00139  -0.00139   2.11454
   A73        2.11299   0.00010  -0.00012  -0.00025  -0.00037   2.11262
   A74        2.05374   0.00022   0.00011   0.00151   0.00162   2.05536
   A75        1.92307   0.00112  -0.00047   0.00574   0.00526   1.92833
   A76        1.92197  -0.00018   0.00030   0.00089   0.00118   1.92315
   A77        1.93498  -0.00044   0.00017  -0.00350  -0.00332   1.93166
   A78        1.89184  -0.00009  -0.00026   0.00147   0.00119   1.89303
   A79        1.89605  -0.00051   0.00018  -0.00342  -0.00323   1.89282
   A80        1.89503   0.00009   0.00008  -0.00123  -0.00115   1.89389
   A81        1.93373  -0.00004  -0.00011  -0.00054  -0.00065   1.93308
   A82        1.91794  -0.00015   0.00015  -0.00016  -0.00001   1.91793
   A83        1.93158   0.00006   0.00010   0.00063   0.00073   1.93231
   A84        1.89231   0.00012  -0.00005   0.00058   0.00054   1.89285
   A85        1.89500  -0.00001  -0.00005  -0.00022  -0.00027   1.89473
   A86        1.89227   0.00002  -0.00005  -0.00029  -0.00033   1.89194
   A87        1.82984  -0.00027   0.00086   0.00410   0.00410   1.83393
   A88        1.94636   0.00006  -0.00059  -0.00400  -0.00433   1.94203
   A89        1.90592   0.00001   0.00107   0.00456   0.00584   1.91177
   A90        1.95060   0.00013  -0.00084  -0.00399  -0.00455   1.94605
   A91        1.93345   0.00012   0.00030   0.00289   0.00336   1.93682
   A92        1.89705  -0.00005  -0.00069  -0.00310  -0.00392   1.89314
   A93        2.08737  -0.00062  -0.00005  -0.00152  -0.00157   2.08579
   A94        1.95108  -0.00020   0.00028   0.00026   0.00054   1.95162
   A95        2.24471   0.00082  -0.00024   0.00125   0.00101   2.24572
   A96        1.89333   0.00025   0.00018   0.00254   0.00210   1.89543
   A97        1.86881  -0.00009  -0.00027  -0.00221  -0.00232   1.86649
   A98        1.87713  -0.00026   0.00035  -0.00047   0.00013   1.87726
   A99        1.93736  -0.00001   0.00084   0.00461   0.00560   1.94296
   A100       1.95625   0.00007  -0.00047  -0.00213  -0.00249   1.95376
   A101       1.92747   0.00003  -0.00062  -0.00242  -0.00310   1.92437
   A102       1.89364   0.00044   0.00045   0.00490   0.00493   1.89857
   A103       1.86131  -0.00023   0.00030  -0.00077  -0.00033   1.86097
   A104       1.87073  -0.00023   0.00016  -0.00057  -0.00029   1.87043
   A105       1.96729  -0.00006  -0.00050  -0.00281  -0.00322   1.96406
   A106       1.94787   0.00005   0.00039   0.00277   0.00323   1.95110
   A107       1.91822   0.00002  -0.00074  -0.00341  -0.00419   1.91403
   A108       2.09779  -0.00002  -0.00001  -0.00024  -0.00025   2.09754
   A109       2.09030   0.00002   0.00007   0.00042   0.00049   2.09079
   A110       2.09507   0.00000  -0.00006  -0.00018  -0.00024   2.09483
   A111       2.09899  -0.00005  -0.00004  -0.00050  -0.00054   2.09845
   A112       2.09245   0.00005   0.00013   0.00090   0.00102   2.09348
   A113       2.09173   0.00000  -0.00009  -0.00039  -0.00048   2.09125
   A114       2.12829  -0.00006  -0.00018  -0.00106  -0.00124   2.12705
   A115       2.07128   0.00007   0.00028   0.00151   0.00179   2.07307
   A116       2.08349   0.00000  -0.00011  -0.00046  -0.00056   2.08292
   A117       2.12909  -0.00008  -0.00018  -0.00114  -0.00132   2.12777
   A118       2.07114   0.00017   0.00034   0.00232   0.00266   2.07380
   A119       2.08284  -0.00010  -0.00016  -0.00118  -0.00134   2.08150
   A120       2.09726  -0.00004  -0.00003  -0.00024  -0.00027   2.09699
   A121       2.09061   0.00001   0.00002   0.00011   0.00013   2.09074
   A122       2.09531   0.00003   0.00001   0.00013   0.00014   2.09545
   A123       2.09643  -0.00002   0.00000   0.00000   0.00000   2.09643
   A124       2.09185  -0.00001   0.00000  -0.00011  -0.00011   2.09174
   A125       2.09491   0.00003   0.00000   0.00011   0.00011   2.09502
   A126       2.09787  -0.00030   0.00009  -0.00093  -0.00084   2.09702
   A127       2.09057   0.00011  -0.00005   0.00021   0.00016   2.09073
   A128       2.09473   0.00019  -0.00004   0.00073   0.00069   2.09542
   A129       2.09706  -0.00026   0.00009  -0.00081  -0.00072   2.09634
   A130       2.09116   0.00011  -0.00005   0.00025   0.00020   2.09136
   A131       2.09493   0.00015  -0.00004   0.00056   0.00052   2.09546
   A132       2.09202  -0.00004   0.00002   0.00004   0.00005   2.09207
   A133       2.09564   0.00001  -0.00002  -0.00011  -0.00013   2.09551
   A134       2.09552   0.00003   0.00000   0.00007   0.00008   2.09560
   A135       2.11162  -0.00021  -0.00004  -0.00114  -0.00119   2.11043
   A136       2.11122  -0.00026  -0.00004  -0.00132  -0.00136   2.10986
   A137       2.06032   0.00047   0.00007   0.00242   0.00249   2.06281
    D1       -2.77782  -0.00070  -0.00062  -0.03236  -0.03299  -2.81081
    D2        0.55435  -0.00021  -0.00693  -0.02182  -0.02874   0.52561
    D3       -0.53051  -0.00017  -0.00174  -0.03003  -0.03179  -0.56230
    D4        2.80166   0.00033  -0.00805  -0.01949  -0.02755   2.77411
    D5        1.47674  -0.00021  -0.00163  -0.03201  -0.03364   1.44310
    D6       -1.47428   0.00029  -0.00794  -0.02148  -0.02940  -1.50368
    D7       -0.40757   0.00040   0.00234   0.02192   0.02427  -0.38330
    D8        2.69810   0.00035   0.00212   0.01777   0.01990   2.71800
    D9       -2.62835  -0.00052   0.00219   0.01458   0.01676  -2.61160
   D10        0.47732  -0.00057   0.00196   0.01042   0.01238   0.48969
   D11        1.63626   0.00050   0.00304   0.02347   0.02651   1.66277
   D12       -1.54125   0.00044   0.00282   0.01931   0.02213  -1.51912
   D13        1.25924  -0.00027  -0.00053  -0.00660  -0.00712   1.25213
   D14        3.13768   0.00012   0.00061   0.00173   0.00234   3.14002
   D15       -0.91305  -0.00031   0.00010  -0.00498  -0.00488  -0.91793
   D16       -2.79478   0.00150   0.01177   0.09368   0.10545  -2.68933
   D17        1.61468   0.00131   0.01141   0.09137   0.10280   1.71748
   D18       -0.51988   0.00113   0.01096   0.08830   0.09924  -0.42064
   D19        2.83041  -0.00123  -0.01140  -0.08943  -0.10084   2.72957
   D20       -1.57384  -0.00159  -0.01138  -0.08973  -0.10109  -1.67494
   D21        0.52796  -0.00084  -0.01075  -0.08240  -0.09316   0.43481
   D22        1.89813  -0.00038   0.00295   0.01998   0.02291   1.92104
   D23       -2.28871   0.00067   0.00281   0.01602   0.01887  -2.26983
   D24       -0.14729  -0.00038   0.00241   0.01101   0.01341  -0.13388
   D25        2.67276  -0.00019  -0.00206  -0.01643  -0.01815   2.65461
   D26       -1.63973  -0.00015  -0.00014  -0.00706  -0.00755  -1.64727
   D27        0.52791  -0.00011  -0.00120  -0.01132  -0.01252   0.51538
   D28       -0.04831  -0.00015  -0.00099  -0.00952  -0.01052  -0.05883
   D29        3.08602  -0.00008  -0.00178  -0.01184  -0.01362   3.07240
   D30       -0.03744   0.00022   0.00395   0.02800   0.03189  -0.00555
   D31        2.05462   0.00030   0.00490   0.03362   0.03839   2.09301
   D32       -2.15683   0.00015   0.00421   0.02937   0.03360  -2.12322
   D33       -0.15579   0.00001   0.00185   0.01108   0.01295  -0.14284
   D34       -2.27936  -0.00003   0.00203   0.01216   0.01424  -2.26512
   D35        1.95004   0.00018   0.00266   0.01679   0.01941   1.96945
   D36        1.05218   0.00079  -0.02155   0.01993  -0.00163   1.05055
   D37       -3.10778   0.00017  -0.01809   0.01376  -0.00433  -3.11211
   D38       -1.05868   0.00037  -0.01727   0.01847   0.00118  -1.05750
   D39       -2.27385   0.00074  -0.01558   0.01113  -0.00444  -2.27829
   D40       -0.15063   0.00012  -0.01212   0.00496  -0.00714  -0.15777
   D41        1.89847   0.00032  -0.01130   0.00967  -0.00163   1.89684
   D42       -2.06654   0.00037  -0.00014   0.03888   0.03879  -2.02774
   D43        0.05442  -0.00021   0.00061   0.04283   0.04346   0.09788
   D44        2.07914   0.00050  -0.00027   0.04911   0.04879   2.12792
   D45        1.25259   0.00066  -0.00599   0.04728   0.04132   1.29391
   D46       -2.90964   0.00008  -0.00525   0.05123   0.04599  -2.86365
   D47       -0.88492   0.00080  -0.00613   0.05750   0.05132  -0.83361
   D48       -1.88090   0.00051   0.00755   0.05403   0.06155  -1.81935
   D49        2.25726   0.00001   0.00755   0.04509   0.05263   2.30988
   D50        0.19169   0.00038   0.00779   0.05308   0.06084   0.25253
   D51        1.14706   0.00009   0.00067   0.00032   0.00101   1.14806
   D52       -0.99798  -0.00042   0.00068  -0.00862  -0.00791  -1.00589
   D53       -3.06354  -0.00005   0.00091  -0.00064   0.00030  -3.06324
   D54        3.10250  -0.00046  -0.00410  -0.03860  -0.04270   3.05980
   D55       -0.04717  -0.00039  -0.00498  -0.04119  -0.04617  -0.09334
   D56        0.07427  -0.00003   0.00276   0.01504   0.01780   0.09207
   D57       -3.07540   0.00004   0.00189   0.01245   0.01433  -3.06107
   D58        3.07534  -0.00022  -0.00310  -0.02551  -0.02857   3.04677
   D59       -0.07461  -0.00030  -0.00351  -0.03098  -0.03444  -0.10904
   D60        0.07301   0.00030   0.00340   0.03045   0.03379   0.10680
   D61       -3.07694   0.00022   0.00300   0.02497   0.02792  -3.04901
   D62        1.15550  -0.00056   0.00271   0.01137   0.01407   1.16957
   D63       -2.93462  -0.00062   0.00211   0.01342   0.01555  -2.91907
   D64       -0.91553  -0.00052   0.00200   0.01213   0.01413  -0.90140
   D65       -0.91891   0.00062   0.00118   0.02395   0.02513  -0.89378
   D66        1.27415   0.00056   0.00059   0.02600   0.02661   1.30077
   D67       -2.98994   0.00066   0.00047   0.02471   0.02519  -2.96475
   D68       -3.06581   0.00010   0.00295   0.01806   0.02098  -3.04483
   D69       -0.87274   0.00004   0.00235   0.02011   0.02246  -0.85028
   D70        1.14635   0.00014   0.00223   0.01882   0.02104   1.16739
   D71        1.47559  -0.00009  -0.00177  -0.00372  -0.00549   1.47010
   D72       -0.67379   0.00061  -0.00499   0.00450  -0.00047  -0.67426
   D73       -2.69010   0.00014  -0.00559  -0.00306  -0.00864  -2.69874
   D74       -2.71508  -0.00084  -0.00053  -0.01482  -0.01535  -2.73044
   D75        1.41873  -0.00014  -0.00375  -0.00660  -0.01033   1.40840
   D76       -0.59758  -0.00060  -0.00434  -0.01416  -0.01850  -0.61608
   D77       -0.62415   0.00011  -0.00180  -0.00223  -0.00404  -0.62819
   D78       -2.77352   0.00081  -0.00502   0.00599   0.00098  -2.77255
   D79        1.49335   0.00034  -0.00561  -0.00157  -0.00719   1.48616
   D80       -1.33772   0.00019   0.00034   0.01216   0.01250  -1.32522
   D81        0.80057   0.00015   0.00050   0.01310   0.01358   0.81415
   D82        2.84357   0.00037   0.00077   0.01778   0.01854   2.86211
   D83        2.74793  -0.00007   0.00036   0.00462   0.00498   2.75291
   D84       -1.39697  -0.00011   0.00051   0.00556   0.00607  -1.39090
   D85        0.64604   0.00011   0.00078   0.01023   0.01102   0.65706
   D86        0.72748  -0.00012   0.00053   0.00509   0.00564   0.73311
   D87        2.86577  -0.00015   0.00069   0.00603   0.00672   2.87249
   D88       -1.37441   0.00006   0.00096   0.01071   0.01168  -1.36274
   D89        1.34805   0.00115  -0.00302   0.06679   0.06378   1.41182
   D90       -2.80485   0.00051  -0.00245   0.06017   0.05772  -2.74713
   D91       -0.74084   0.00073  -0.00279   0.06180   0.05902  -0.68182
   D92       -0.76610   0.00067  -0.00377   0.05537   0.05160  -0.71450
   D93        1.36419   0.00003  -0.00320   0.04875   0.04555   1.40973
   D94       -2.85498   0.00025  -0.00354   0.05038   0.04684  -2.80814
   D95       -2.78890   0.00009  -0.00304   0.04834   0.04530  -2.74360
   D96       -0.65861  -0.00055  -0.00247   0.04172   0.03925  -0.61936
   D97        1.40541  -0.00033  -0.00281   0.04335   0.04054   1.44595
   D98       -1.41758   0.00027   0.00620   0.04605   0.05225  -1.36534
   D99        1.73505   0.00027   0.00596   0.04541   0.05136   1.78642
   D100       2.71775   0.00016   0.00614   0.04408   0.05021   2.76797
   D101      -0.41280   0.00016   0.00589   0.04344   0.04933  -0.36347
   D102       0.66735   0.00017   0.00609   0.04339   0.04948   0.71684
   D103      -2.46319   0.00017   0.00585   0.04275   0.04860  -2.41459
   D104      -0.99775   0.00000  -0.00161   0.00002  -0.00159  -0.99934
   D105      -3.08378  -0.00048  -0.00118  -0.00597  -0.00715  -3.09093
   D106       1.10182  -0.00019  -0.00158  -0.00276  -0.00434   1.09748
   D107      -3.11255   0.00051  -0.00212   0.00655   0.00443  -3.10811
   D108       1.08461   0.00004  -0.00169   0.00056  -0.00113   1.08348
   D109      -1.01298   0.00033  -0.00209   0.00377   0.00168  -1.01130
   D110       1.09684   0.00021  -0.00160   0.00333   0.00174   1.09857
   D111      -0.98919  -0.00027  -0.00116  -0.00266  -0.00382  -0.99301
   D112      -3.08678   0.00002  -0.00157   0.00055  -0.00102  -3.08780
   D113       1.07132  -0.00017   0.00151   0.00923   0.01073   1.08206
   D114      -3.12109  -0.00015   0.00148   0.00951   0.01098  -3.11011
   D115      -1.03173  -0.00017   0.00157   0.00945   0.01102  -1.02071
   D116      -3.08202   0.00010   0.00164   0.00577   0.00741  -3.07461
   D117      -0.99125   0.00013   0.00161   0.00605   0.00766  -0.98359
   D118       1.09811   0.00010   0.00170   0.00599   0.00770   1.10581
   D119      -1.00350   0.00012   0.00135   0.00915   0.01050  -0.99300
   D120       1.08727   0.00014   0.00132   0.00943   0.01075   1.09802
   D121      -3.10656   0.00012   0.00142   0.00937   0.01079  -3.09577
   D122      -3.13006   0.00000  -0.00020  -0.00067  -0.00087  -3.13093
   D123       0.01852   0.00000  -0.00022  -0.00069  -0.00091   0.01761
   D124       0.00063  -0.00001   0.00004  -0.00005  -0.00001   0.00062
   D125      -3.13398  -0.00001   0.00002  -0.00007  -0.00005  -3.13402
   D126       3.12976   0.00000   0.00021   0.00063   0.00085   3.13060
   D127      -0.01611   0.00001   0.00017   0.00074   0.00091  -0.01520
   D128      -0.00086   0.00000  -0.00003   0.00001  -0.00002  -0.00088
   D129       3.13646   0.00001  -0.00007   0.00012   0.00004   3.13651
   D130       1.74275   0.00030   0.00991   0.06293   0.07281   1.81556
   D131      -0.37110   0.00028   0.01071   0.06739   0.07814  -0.29296
   D132      -2.46794   0.00029   0.01124   0.07078   0.08193  -2.38601
   D133      -0.29112   0.00038   0.00869   0.05891   0.06760  -0.22352
   D134      -2.40497   0.00036   0.00950   0.06337   0.07293  -2.33204
   D135       1.78137   0.00038   0.01003   0.06676   0.07672   1.85809
   D136      -2.43132   0.00015   0.00946   0.05868   0.06821  -2.36312
   D137       1.73802   0.00013   0.01026   0.06314   0.07353   1.81155
   D138      -0.35883   0.00015   0.01079   0.06653   0.07732  -0.28151
   D139      -1.78006  -0.00002  -0.00967  -0.05898  -0.06863  -1.84870
   D140       2.45441  -0.00006  -0.00993  -0.06048  -0.07033   2.38409
   D141       0.28996  -0.00014  -0.00940  -0.05920  -0.06862   0.22133
   D142       0.21051  -0.00028  -0.00797  -0.05433  -0.06234   0.14817
   D143      -1.83820  -0.00032  -0.00823  -0.05583  -0.06403  -1.90223
   D144       2.28053  -0.00040  -0.00770  -0.05455  -0.06233   2.21820
   D145       2.35999  -0.00003  -0.00886  -0.05488  -0.06384   2.29616
   D146       0.31128  -0.00008  -0.00913  -0.05639  -0.06553   0.24576
   D147      -1.85317  -0.00015  -0.00859  -0.05510  -0.06383  -1.91700
   D148       3.11273  -0.00005  -0.00025  -0.00361  -0.00386   3.10887
   D149      -0.01118  -0.00004  -0.00021  -0.00331  -0.00352  -0.01470
   D150       0.00589   0.00001  -0.00003   0.00044   0.00041   0.00630
   D151      -3.11803   0.00001   0.00001   0.00074   0.00075  -3.11728
   D152      -3.11181   0.00005   0.00036   0.00353   0.00389  -3.10792
   D153       0.01341   0.00007   0.00003   0.00344   0.00347   0.01688
   D154      -0.00490  -0.00002   0.00014  -0.00054  -0.00040  -0.00530
   D155       3.12032   0.00000  -0.00019  -0.00063  -0.00082   3.11950
   D156       0.28137  -0.00018  -0.00681  -0.04492  -0.05171   0.22965
   D157       2.33864  -0.00022  -0.00644  -0.04438  -0.05086   2.28777
   D158      -1.77598  -0.00020  -0.00751  -0.04891  -0.05638  -1.83236
   D159       2.39242  -0.00021  -0.00745  -0.04938  -0.05689   2.33553
   D160      -1.83349  -0.00025  -0.00708  -0.04885  -0.05604  -1.88954
   D161       0.33508  -0.00023  -0.00815  -0.05337  -0.06156   0.27352
   D162      -1.77246  -0.00010  -0.00870  -0.05406  -0.06268  -1.83514
   D163       0.28481  -0.00013  -0.00833  -0.05353  -0.06183   0.22299
   D164       2.45338  -0.00012  -0.00940  -0.05805  -0.06734   2.38604
   D165       0.00037   0.00000  -0.00003   0.00003   0.00000   0.00037
   D166      -3.13759   0.00000  -0.00004   0.00001  -0.00003  -3.13762
   D167       3.13495   0.00000  -0.00001   0.00005   0.00004   3.13499
   D168      -0.00301   0.00001  -0.00002   0.00004   0.00002  -0.00300
   D169       0.00009   0.00000   0.00002   0.00005   0.00007   0.00015
   D170       3.13844   0.00000   0.00000   0.00007   0.00006   3.13850
   D171      -3.13723  -0.00001   0.00006  -0.00006   0.00000  -3.13724
   D172       0.00112  -0.00001   0.00004  -0.00005  -0.00001   0.00111
   D173      -0.00258   0.00002  -0.00011   0.00011   0.00000  -0.00258
   D174      -3.13668  -0.00003   0.00006  -0.00132  -0.00126  -3.13793
   D175       3.12121   0.00001  -0.00014  -0.00018  -0.00032   3.12090
   D176      -0.01288  -0.00004   0.00003  -0.00160  -0.00157  -0.01446
   D177       0.00063   0.00001  -0.00011   0.00008  -0.00003   0.00060
   D178       3.13373   0.00005  -0.00042   0.00064   0.00022   3.13395
   D179      -3.12448  -0.00001   0.00021   0.00014   0.00035  -3.12413
   D180       0.00862   0.00003  -0.00009   0.00070   0.00061   0.00922
   D181      -0.00114   0.00000   0.00002   0.00003   0.00005  -0.00110
   D182      -3.14008   0.00000  -0.00003   0.00002   0.00000  -3.14008
   D183       3.13681   0.00000   0.00003   0.00004   0.00007   3.13688
   D184      -0.00212   0.00000  -0.00002   0.00004   0.00002  -0.00210
   D185       0.00091   0.00000  -0.00001  -0.00006  -0.00008   0.00084
   D186       3.13984  -0.00001   0.00003  -0.00006  -0.00003   3.13982
   D187      -3.13743   0.00000   0.00001  -0.00008  -0.00007  -3.13751
   D188       0.00150  -0.00001   0.00006  -0.00008  -0.00002   0.00148
   D189       3.13165  -0.00010  -0.00026  -0.00590  -0.00616   3.12549
   D190      -0.00183  -0.00002   0.00014  -0.00056  -0.00043  -0.00225
   D191      -0.01746  -0.00006  -0.00043  -0.00447  -0.00490  -0.02236
   D192       3.13225   0.00002  -0.00004   0.00086   0.00083   3.13308
   D193      -3.13070   0.00009   0.00037   0.00580   0.00617  -3.12453
   D194       0.00278   0.00001  -0.00003   0.00047   0.00044   0.00322
   D195       0.01940   0.00005   0.00067   0.00525   0.00592   0.02532
   D196      -3.13030  -0.00003   0.00028  -0.00008   0.00019  -3.13011
         Item               Value     Threshold  Converged?
 Maximum Force            0.006166     0.000450     NO 
 RMS     Force            0.000778     0.000300     NO 
 Maximum Displacement     0.486990     0.001800     NO 
 RMS     Displacement     0.085441     0.001200     NO 
 Predicted change in Energy=-1.491275D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0        3.414532   -0.183620   -0.452863
      2         15           0       -0.046627   -2.591917   -2.381987
      3          8           0       -0.342032   -1.886514   -0.977509
      4          8           0       -3.727609   -0.481737    1.540253
      5          8           0       -6.683616    0.172499    2.831050
      6          8           0        4.526914   -1.034389   -0.618416
      7          8           0        2.799465    0.288621   -1.638144
      8          8           0        1.521504   -2.872260   -2.330404
      9          8           0       -0.702397   -4.031724   -2.209745
     10          8           0       -3.734452   -0.775643   -0.708195
     11          8           0       -0.418899   -1.929082   -3.621806
     12          7           0        2.275468   -0.908850    0.477125
     13          7           0       -1.916697    0.272205    0.369952
     14          7           0        5.076565    4.492122    2.706999
     15          6           0        0.132652   -0.562076   -0.820067
     16          6           0       -1.078979    0.424468   -0.790264
     17          6           0        0.906910   -0.498933    0.511755
     18          6           0        2.670391   -1.856008    1.491611
     19          6           0       -0.535526    1.861848   -0.943601
     20          6           0        2.185196   -3.298549    1.296005
     21          6           0       -1.582283    2.788629   -1.451281
     22          6           0       -5.048786   -1.044976    1.547046
     23          6           0        3.871875    1.139146    0.469714
     24          6           0        3.072556   -4.032943    0.314283
     25          6           0        2.181327   -4.002542    2.635516
     26          6           0       -5.222011   -1.735238    2.903223
     27          6           0       -3.139367   -0.353372    0.295518
     28          6           0       -6.098839    0.074918    1.529427
     29          6           0       -6.111404   -0.799286    3.713821
     30          6           0       -1.909733    2.794603   -2.812937
     31          6           0       -2.238068    3.667024   -0.582215
     32          6           0        4.989526    1.082493    1.315457
     33          6           0        3.177231    2.355309    0.385108
     34          6           0       -2.880665    3.669751   -3.296179
     35          6           0       -3.208833    4.541671   -1.068723
     36          6           0        5.402360    2.175892    2.053772
     37          6           0        3.562462    3.468447    1.107827
     38          6           0       -3.531086    4.544777   -2.425560
     39          6           0        4.692526    3.404275    1.968196
     40          1           0        0.775810   -0.292456   -1.707704
     41          1           0       -1.718628    0.206539   -1.701523
     42          1           0        0.340677   -1.137511    1.251030
     43          1           0        0.873102    0.571271    0.868735
     44          1           0        3.799263   -1.868420    1.543025
     45          1           0        2.287796   -1.487194    2.487207
     46          1           0       -0.132956    2.242092    0.032028
     47          1           0        0.320852    1.833374   -1.671972
     48          1           0        1.131514   -3.286399    0.897187
     49          1           0       -1.544898    0.489689    1.263106
     50          1           0       -5.165828   -1.747827    0.681729
     51          1           0        3.102922   -3.493894   -0.664678
     52          1           0        2.681939   -5.063446    0.138351
     53          1           0        4.113532   -4.111060    0.706618
     54          1           0        1.475077   -3.504808    3.341901
     55          1           0        1.861642   -5.064013    2.505691
     56          1           0        3.201334   -3.994703    3.088535
     57          1           0       -4.236568   -1.898979    3.403447
     58          1           0       -5.713813   -2.727186    2.757267
     59          1           0       -6.929210   -0.156828    0.815277
     60          1           0       -5.645722    1.069346    1.287389
     61          1           0       -6.966741   -1.333876    4.199392
     62          1           0       -5.528168   -0.239058    4.488896
     63          1           0       -1.402269    2.100754   -3.500591
     64          1           0       -1.990742    3.665829    0.489160
     65          1           0        5.563073    0.139437    1.377043
     66          1           0        2.306028    2.425670   -0.292603
     67          1           0       -3.135465    3.666415   -4.366047
     68          1           0       -3.722392    5.227356   -0.379534
     69          1           0        6.285529    2.094345    2.703404
     70          1           0        2.997396    4.406413    1.009938
     71          1           0       -4.297864    5.233613   -2.808060
     72          1           0        1.979988   -2.931193   -3.165965
     73          1           0       -0.946203   -4.477227   -3.018765
     74          1           0        4.623942    5.360675    2.577269
     75          1           0        5.907988    4.457450    3.239521
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0908325      0.0564629      0.0486065
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2680.5834825851 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.677350624491     A.U. after   14 cycles
             Convg  =    0.3618D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000134934   -0.002217548   -0.002000864
      2       15          -0.000415125    0.000379980    0.001595958
      3        8          -0.001350417    0.001081253    0.001290230
      4        8          -0.000089757   -0.000028900   -0.001219583
      5        8           0.000189163    0.000371700    0.000126101
      6        8           0.001190461    0.000192218   -0.000222469
      7        8           0.001102257   -0.001032211    0.001350436
      8        8          -0.000827651    0.002478491   -0.000095929
      9        8           0.002576279    0.000571357    0.000491101
     10        8          -0.000355024   -0.000205967    0.001898645
     11        8           0.000305546    0.001358096   -0.000661559
     12        7           0.007519817    0.003482193    0.001058782
     13        7          -0.001298847   -0.001350021   -0.000342205
     14        7          -0.000362660   -0.000030028   -0.001073994
     15        6          -0.003082647   -0.000225802    0.001177105
     16        6          -0.000221369   -0.000198108    0.000343824
     17        6          -0.002487885   -0.002927798   -0.002233225
     18        6           0.001051707   -0.000606466   -0.001098708
     19        6          -0.000052976   -0.000014642    0.000085455
     20        6          -0.000353556    0.001433191    0.001519829
     21        6          -0.000030390    0.000099801   -0.000123327
     22        6          -0.001972926    0.000938821   -0.001209338
     23        6          -0.000737882    0.001558142    0.001748683
     24        6          -0.001114438   -0.000099601    0.000207665
     25        6           0.000027809    0.000869250   -0.000814313
     26        6           0.000293864   -0.000606572   -0.001147332
     27        6           0.003718085   -0.000414672    0.001901437
     28        6           0.000040658   -0.000364357   -0.000705424
     29        6          -0.000222530    0.000272561    0.000320224
     30        6          -0.000431268   -0.000123523   -0.000027056
     31        6          -0.000113907   -0.000403758    0.000170491
     32        6          -0.000089504   -0.000263229   -0.000068612
     33        6           0.000404324    0.000183013   -0.000352000
     34        6           0.000055969   -0.000053892   -0.000286351
     35        6           0.000013916    0.000105535    0.000303673
     36        6           0.000314063    0.001342404    0.000380553
     37        6          -0.001083052    0.000242498    0.000844906
     38        6           0.000194878    0.000131022   -0.000117277
     39        6           0.000821720   -0.001336047   -0.000477389
     40        1          -0.000682138   -0.000760472    0.000808034
     41        1          -0.000774399    0.000152572    0.000549396
     42        1          -0.000354639   -0.000052992   -0.000402868
     43        1          -0.000317581   -0.002131324   -0.001168896
     44        1           0.000323297   -0.000222111    0.000371531
     45        1           0.000283224   -0.000084745   -0.001589951
     46        1           0.000292064    0.000202378   -0.000468642
     47        1           0.000435658    0.000099524    0.000341486
     48        1          -0.000169086    0.000086169    0.000191126
     49        1          -0.000025800    0.000362345    0.000063242
     50        1          -0.001226392    0.000648703   -0.000165508
     51        1          -0.000202274   -0.000375716    0.000241855
     52        1          -0.000263332    0.000327959   -0.000154066
     53        1           0.001091402    0.000100553   -0.000221592
     54        1          -0.000248218   -0.000124734   -0.000389783
     55        1          -0.000116129    0.000468036    0.000010336
     56        1           0.000444144    0.000014275   -0.000170065
     57        1          -0.000088968   -0.000373048    0.000036789
     58        1          -0.000017436    0.000514790    0.000006908
     59        1          -0.000120456    0.000101509    0.000354660
     60        1           0.000166984   -0.000012087   -0.000383003
     61        1          -0.000303020   -0.000117768    0.000293901
     62        1           0.000281421   -0.000050276   -0.000179474
     63        1           0.000140623    0.000178331    0.000191418
     64        1           0.000087299    0.000007570   -0.000208198
     65        1           0.000081620    0.000317372    0.000026784
     66        1          -0.000271309    0.000003941    0.000163611
     67        1          -0.000062818   -0.000016141    0.000154390
     68        1          -0.000055591   -0.000107820   -0.000116458
     69        1           0.000334265    0.000175245   -0.000125799
     70        1          -0.000288573   -0.000283717    0.000033707
     71        1          -0.000100911   -0.000077916    0.000029127
     72        1           0.000144178   -0.002198697   -0.000609836
     73        1          -0.001629680   -0.001353876   -0.000687309
     74        1           0.000340980    0.000163744    0.000240030
     75        1          -0.000120178   -0.000169962    0.000394972
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007519817 RMS     0.001009144

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.010434500 RMS     0.000985182
 Search for a local minimum.
 Step number  11 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -1.27D-03 DEPred=-1.49D-03 R= 8.51D-01
 SS=  1.41D+00  RLast= 5.24D-01 DXNew= 2.0182D+00 1.5727D+00
 Trust test= 8.51D-01 RLast= 5.24D-01 DXMaxT set to 1.57D+00
     Eigenvalues ---    0.00166   0.00234   0.00240   0.00369   0.00378
     Eigenvalues ---    0.00381   0.00407   0.00644   0.00655   0.00752
     Eigenvalues ---    0.00872   0.00920   0.00926   0.00991   0.01035
     Eigenvalues ---    0.01317   0.01392   0.01550   0.01554   0.01577
     Eigenvalues ---    0.01634   0.01914   0.01972   0.02039   0.02066
     Eigenvalues ---    0.02146   0.02155   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02158
     Eigenvalues ---    0.02164   0.02855   0.02972   0.03187   0.03319
     Eigenvalues ---    0.03496   0.03806   0.03880   0.04143   0.04160
     Eigenvalues ---    0.04532   0.04634   0.04808   0.04871   0.05011
     Eigenvalues ---    0.05153   0.05194   0.05295   0.05422   0.05425
     Eigenvalues ---    0.05580   0.05594   0.05621   0.05640   0.05681
     Eigenvalues ---    0.05683   0.05778   0.05948   0.06189   0.06446
     Eigenvalues ---    0.06666   0.07212   0.08284   0.08442   0.09195
     Eigenvalues ---    0.09844   0.09903   0.10047   0.10350   0.11041
     Eigenvalues ---    0.11455   0.11560   0.11810   0.12443   0.12711
     Eigenvalues ---    0.13090   0.13342   0.13674   0.13753   0.13795
     Eigenvalues ---    0.14920   0.15839   0.15860   0.15954   0.15994
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16035
     Eigenvalues ---    0.16041   0.16206   0.16515   0.16525   0.17394
     Eigenvalues ---    0.18875   0.19230   0.20494   0.20901   0.21119
     Eigenvalues ---    0.21520   0.21937   0.21999   0.22000   0.22000
     Eigenvalues ---    0.22098   0.22633   0.22693   0.22740   0.23303
     Eigenvalues ---    0.23528   0.24584   0.24908   0.24935   0.24971
     Eigenvalues ---    0.24997   0.24999   0.25009   0.25289   0.27365
     Eigenvalues ---    0.27509   0.28370   0.28484   0.29159   0.29358
     Eigenvalues ---    0.29486   0.29572   0.30213   0.30688   0.31094
     Eigenvalues ---    0.31577   0.33184   0.33830   0.33874   0.33928
     Eigenvalues ---    0.33993   0.34086   0.34091   0.34118   0.34180
     Eigenvalues ---    0.34187   0.34208   0.34210   0.34213   0.34228
     Eigenvalues ---    0.34236   0.34243   0.34337   0.34368   0.34388
     Eigenvalues ---    0.34395   0.34479   0.34640   0.34941   0.35092
     Eigenvalues ---    0.35160   0.35173   0.35183   0.35202   0.35248
     Eigenvalues ---    0.35255   0.35270   0.35278   0.36051   0.36552
     Eigenvalues ---    0.38315   0.39235   0.39602   0.42074   0.42117
     Eigenvalues ---    0.42315   0.42477   0.42936   0.44804   0.44912
     Eigenvalues ---    0.45342   0.45752   0.45873   0.46176   0.46467
     Eigenvalues ---    0.46469   0.46478   0.46480   0.46487   0.46488
     Eigenvalues ---    0.47223   0.47946   0.48298   0.49003   0.49411
     Eigenvalues ---    0.51066   0.51201   0.51720   0.74025   0.75379
     Eigenvalues ---    0.90701   0.92212   0.95232   1.020731000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10
 RFO step:  Lambda=-5.77155294D-04.
 DIIS coeffs:      1.03850     -0.03850
 Iteration  1 RMS(Cart)=  0.26276812 RMS(Int)=  0.00894426
 Iteration  2 RMS(Cart)=  0.01898658 RMS(Int)=  0.00048915
 Iteration  3 RMS(Cart)=  0.00010828 RMS(Int)=  0.00048366
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00048366
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66486   0.00095   0.00006  -0.00061  -0.00055   2.66431
    R2        2.67662   0.00083  -0.00005  -0.00418  -0.00423   2.67239
    R3        3.09840   0.00201  -0.00020  -0.00864  -0.00884   3.08956
    R4        3.16777  -0.00262   0.00038   0.00118   0.00156   3.16932
    R5        3.02204   0.00054  -0.00002   0.00201   0.00199   3.02403
    R6        3.01190  -0.00068   0.00002  -0.00286  -0.00285   3.00905
    R7        3.00742  -0.00108   0.00002  -0.00355  -0.00354   3.00389
    R8        2.74829  -0.00131   0.00013   0.00000   0.00013   2.74843
    R9        2.67531   0.00272  -0.00043  -0.00405  -0.00448   2.67084
   R10        2.71410   0.00354  -0.00030  -0.00011  -0.00041   2.71370
   R11        2.61293   0.00475  -0.00024   0.00147   0.00122   2.61415
   R12        2.70284  -0.00029  -0.00008  -0.00479  -0.00426   2.69858
   R13        2.70639  -0.00034  -0.00009  -0.00543  -0.00457   2.70181
   R14        1.80451  -0.00060   0.00012   0.00212   0.00224   1.80675
   R15        1.80509  -0.00051   0.00010   0.00111   0.00121   1.80630
   R16        2.34500   0.00157  -0.00006   0.00051   0.00045   2.34545
   R17        2.70051   0.01043  -0.00069   0.00401   0.00331   2.70383
   R18        2.72688   0.00270  -0.00034   0.00112   0.00078   2.72766
   R19        2.71954   0.00075  -0.00011  -0.00168  -0.00179   2.71775
   R20        2.59919   0.00003   0.00002   0.00106   0.00108   2.60026
   R21        1.87384  -0.00013   0.00006   0.00002   0.00007   1.87391
   R22        2.58881   0.00021  -0.00008  -0.00238  -0.00247   2.58634
   R23        1.86699  -0.00029   0.00004  -0.00067  -0.00064   1.86635
   R24        1.86696  -0.00029   0.00004  -0.00064  -0.00060   1.86635
   R25        2.95318   0.00138  -0.00014  -0.00002  -0.00016   2.95302
   R26        2.91362   0.00703  -0.00069   0.00181   0.00112   2.91474
   R27        2.13317   0.00056  -0.00005   0.00126   0.00122   2.13439
   R28        2.91834   0.00010  -0.00008  -0.00189  -0.00197   2.91637
   R29        2.14385   0.00094  -0.00005   0.00196   0.00191   2.14575
   R30        2.13374   0.00040  -0.00005   0.00263   0.00258   2.13632
   R31        2.13289   0.00239  -0.00010   0.00348   0.00339   2.13628
   R32        2.89973   0.00287  -0.00031   0.00099   0.00069   2.90042
   R33        2.13560   0.00035  -0.00004   0.00080   0.00076   2.13636
   R34        2.13264   0.00145  -0.00009   0.00219   0.00210   2.13474
   R35        2.81078   0.00038  -0.00003  -0.00039  -0.00043   2.81035
   R36        2.11995   0.00047  -0.00007   0.00020   0.00013   2.12008
   R37        2.12518   0.00055  -0.00011  -0.00086  -0.00097   2.12420
   R38        2.86000  -0.00020   0.00002  -0.00037  -0.00035   2.85965
   R39        2.85962   0.00180  -0.00012   0.00092   0.00079   2.86041
   R40        2.12915   0.00020   0.00003   0.00269   0.00272   2.13188
   R41        2.64654   0.00021  -0.00002   0.00025   0.00023   2.64677
   R42        2.64353   0.00027  -0.00004  -0.00068  -0.00072   2.64281
   R43        2.89423   0.00067  -0.00022  -0.00523  -0.00640   2.88783
   R44        2.90126   0.00009  -0.00008  -0.00316  -0.00379   2.89747
   R45        2.11824   0.00053   0.00001   0.00358   0.00359   2.12183
   R46        2.65076   0.00000  -0.00007  -0.00249  -0.00257   2.64820
   R47        2.65151  -0.00017  -0.00007  -0.00260  -0.00268   2.64883
   R48        2.11266   0.00042  -0.00008   0.00049   0.00040   2.11306
   R49        2.10895   0.00038  -0.00004   0.00078   0.00074   2.10969
   R50        2.10741   0.00112  -0.00009   0.00092   0.00083   2.10824
   R51        2.10898   0.00047  -0.00003   0.00129   0.00126   2.11024
   R52        2.10920   0.00048  -0.00004   0.00105   0.00101   2.11021
   R53        2.10914   0.00047  -0.00004   0.00116   0.00112   2.11026
   R54        2.88089  -0.00034  -0.00002  -0.00289  -0.00288   2.87801
   R55        2.11120  -0.00017   0.00007   0.00402   0.00409   2.11529
   R56        2.11035   0.00046  -0.00007  -0.00074  -0.00081   2.10954
   R57        2.11551   0.00031  -0.00005   0.00014   0.00008   2.11559
   R58        2.11513  -0.00001   0.00002   0.00228   0.00230   2.11743
   R59        2.11545   0.00001   0.00001   0.00215   0.00216   2.11761
   R60        2.11680   0.00031  -0.00004   0.00047   0.00043   2.11722
   R61        2.63352  -0.00001  -0.00001  -0.00044  -0.00045   2.63307
   R62        2.08026   0.00029  -0.00002   0.00068   0.00066   2.08092
   R63        2.63485  -0.00001   0.00001   0.00036   0.00037   2.63523
   R64        2.07785   0.00023  -0.00002   0.00041   0.00039   2.07824
   R65        2.61238  -0.00015   0.00003   0.00039   0.00042   2.61280
   R66        2.08907   0.00032  -0.00005   0.00014   0.00009   2.08916
   R67        2.61152  -0.00006   0.00002   0.00016   0.00018   2.61170
   R68        2.09004   0.00031  -0.00007  -0.00044  -0.00050   2.08954
   R69        2.63662  -0.00011   0.00002   0.00016   0.00018   2.63680
   R70        2.07831   0.00017  -0.00002   0.00045   0.00043   2.07875
   R71        2.63538  -0.00019   0.00000  -0.00059  -0.00059   2.63479
   R72        2.07774   0.00017  -0.00002   0.00038   0.00036   2.07810
   R73        2.68588   0.00152  -0.00016  -0.00039  -0.00055   2.68533
   R74        2.07755   0.00037  -0.00002   0.00078   0.00076   2.07831
   R75        2.68673   0.00151  -0.00015   0.00000  -0.00015   2.68659
   R76        2.07755   0.00039  -0.00002   0.00077   0.00075   2.07830
   R77        2.07762   0.00013  -0.00002   0.00046   0.00044   2.07806
    A1        2.03247  -0.00027   0.00013   0.00020   0.00032   2.03279
    A2        1.92596  -0.00025   0.00014   0.00282   0.00294   1.92890
    A3        1.90230  -0.00068   0.00005  -0.00332  -0.00326   1.89903
    A4        1.89699   0.00219  -0.00030   0.00459   0.00428   1.90128
    A5        1.89224  -0.00081   0.00013   0.00113   0.00127   1.89351
    A6        1.79918  -0.00020  -0.00018  -0.00630  -0.00648   1.79270
    A7        1.80381  -0.00031  -0.00013  -0.00194  -0.00209   1.80172
    A8        1.80072   0.00010   0.00002  -0.00004  -0.00005   1.80067
    A9        2.09483  -0.00002  -0.00018  -0.00548  -0.00568   2.08915
   A10        1.81602   0.00028   0.00037   0.01706   0.01742   1.83345
   A11        1.93864   0.00031   0.00011   0.00143   0.00154   1.94018
   A12        1.98136  -0.00031  -0.00012  -0.00742  -0.00759   1.97377
   A13        2.03576   0.00156  -0.00033  -0.00722  -0.00755   2.02821
   A14        2.01752   0.00739  -0.00066   0.00796   0.00730   2.02482
   A15        1.92975   0.00017   0.00002   0.00263   0.00100   1.93075
   A16        2.04309  -0.00021  -0.00016  -0.01091  -0.01107   2.03202
   A17        2.02134  -0.00043  -0.00010  -0.00925  -0.00935   2.01199
   A18        2.15577   0.00207   0.00019   0.01808   0.01819   2.17396
   A19        2.09320  -0.00234   0.00015  -0.00782  -0.00781   2.08539
   A20        2.01899   0.00026  -0.00036  -0.00572  -0.00621   2.01278
   A21        2.11993  -0.00007  -0.00014  -0.00911  -0.01156   2.10836
   A22        2.07682   0.00008  -0.00009  -0.00483  -0.00727   2.06954
   A23        2.07351  -0.00006  -0.00005  -0.00454  -0.00697   2.06654
   A24        2.09308  -0.00001  -0.00015  -0.00809  -0.01065   2.08243
   A25        2.09294  -0.00002  -0.00016  -0.00819  -0.01076   2.08219
   A26        2.07966  -0.00006  -0.00004  -0.00586  -0.00845   2.07121
   A27        1.91001  -0.00037  -0.00022  -0.00840  -0.00863   1.90138
   A28        1.87838   0.00003  -0.00030   0.00242   0.00213   1.88050
   A29        1.90397   0.00007   0.00017   0.00224   0.00239   1.90635
   A30        1.92518   0.00082   0.00013   0.00405   0.00417   1.92936
   A31        1.88174  -0.00074   0.00033  -0.00217  -0.00185   1.87989
   A32        1.96420   0.00018  -0.00011   0.00151   0.00140   1.96560
   A33        1.98220   0.00045   0.00018   0.00940   0.00958   1.99179
   A34        1.96424   0.00045  -0.00022  -0.00512  -0.00536   1.95888
   A35        1.87448  -0.00046  -0.00004  -0.00599  -0.00604   1.86845
   A36        1.88898  -0.00097   0.00028  -0.00056  -0.00027   1.88871
   A37        1.87607   0.00025  -0.00009   0.00039   0.00032   1.87639
   A38        1.87282   0.00029  -0.00013   0.00173   0.00158   1.87440
   A39        2.03559   0.00405  -0.00050   0.00675   0.00622   2.04180
   A40        1.91122  -0.00135  -0.00001  -0.00778  -0.00777   1.90345
   A41        1.88424  -0.00065   0.00009   0.00699   0.00704   1.89128
   A42        1.86561  -0.00190   0.00020  -0.00577  -0.00556   1.86005
   A43        1.87234  -0.00055   0.00012   0.00073   0.00080   1.87314
   A44        1.89036   0.00024   0.00014  -0.00131  -0.00116   1.88920
   A45        2.02740  -0.00066  -0.00029  -0.00473  -0.00502   2.02237
   A46        1.88870  -0.00050   0.00052   0.00333   0.00386   1.89256
   A47        1.88907   0.00098  -0.00048  -0.00242  -0.00289   1.88618
   A48        1.88738   0.00048  -0.00002  -0.00073  -0.00075   1.88663
   A49        1.88861  -0.00010   0.00015   0.00501   0.00515   1.89376
   A50        1.87769  -0.00019   0.00015  -0.00022  -0.00007   1.87762
   A51        1.94570   0.00027  -0.00006  -0.00162  -0.00169   1.94401
   A52        1.93415  -0.00022   0.00008   0.00000   0.00008   1.93423
   A53        1.88464  -0.00025   0.00004  -0.00134  -0.00131   1.88333
   A54        1.91578   0.00006   0.00002   0.00447   0.00449   1.92028
   A55        1.90775   0.00008  -0.00018  -0.00456  -0.00474   1.90301
   A56        1.87401   0.00004   0.00010   0.00302   0.00313   1.87713
   A57        1.93208   0.00007   0.00004   0.00048   0.00052   1.93260
   A58        1.90214   0.00026  -0.00013   0.00113   0.00100   1.90314
   A59        1.90783  -0.00007   0.00003   0.00110   0.00113   1.90896
   A60        1.92831  -0.00009  -0.00014  -0.00097  -0.00111   1.92720
   A61        1.90069  -0.00021   0.00012  -0.00277  -0.00266   1.89803
   A62        1.89226   0.00003   0.00009   0.00107   0.00116   1.89342
   A63        2.09331   0.00005  -0.00002  -0.00092  -0.00095   2.09236
   A64        2.10495   0.00013  -0.00001   0.00034   0.00033   2.10528
   A65        2.08488  -0.00019   0.00004   0.00058   0.00062   2.08550
   A66        1.85978  -0.00013   0.00006   0.00076   0.00182   1.86160
   A67        1.92095  -0.00009   0.00003  -0.00010   0.00080   1.92175
   A68        1.91590   0.00048  -0.00010   0.00520   0.00444   1.92034
   A69        1.83543  -0.00028   0.00031   0.01162   0.00857   1.84400
   A70        1.97052  -0.00002  -0.00016  -0.00993  -0.00905   1.96147
   A71        1.95746   0.00000  -0.00011  -0.00704  -0.00610   1.95136
   A72        2.11454  -0.00050  -0.00005  -0.00262  -0.00267   2.11186
   A73        2.11262   0.00016  -0.00001   0.00006   0.00004   2.11266
   A74        2.05536   0.00034   0.00006   0.00260   0.00266   2.05802
   A75        1.92833  -0.00034   0.00020  -0.00047  -0.00027   1.92806
   A76        1.92315  -0.00029   0.00005   0.00005   0.00010   1.92325
   A77        1.93166   0.00014  -0.00013  -0.00123  -0.00136   1.93030
   A78        1.89303   0.00027   0.00005   0.00175   0.00180   1.89483
   A79        1.89282   0.00013  -0.00012  -0.00051  -0.00063   1.89219
   A80        1.89389   0.00010  -0.00004   0.00047   0.00042   1.89431
   A81        1.93308   0.00011  -0.00003  -0.00037  -0.00040   1.93269
   A82        1.91793   0.00005   0.00000   0.00026   0.00026   1.91819
   A83        1.93231   0.00001   0.00003   0.00072   0.00074   1.93305
   A84        1.89285  -0.00008   0.00002   0.00023   0.00025   1.89309
   A85        1.89473  -0.00006  -0.00001  -0.00034  -0.00035   1.89438
   A86        1.89194  -0.00005  -0.00001  -0.00052  -0.00053   1.89141
   A87        1.83393   0.00001   0.00016   0.00980   0.00623   1.84017
   A88        1.94203   0.00003  -0.00017  -0.00995  -0.00901   1.93302
   A89        1.91177  -0.00006   0.00022   0.01001   0.01124   1.92301
   A90        1.94605   0.00001  -0.00018  -0.00881  -0.00785   1.93820
   A91        1.93682  -0.00003   0.00013   0.00550   0.00649   1.94331
   A92        1.89314   0.00003  -0.00015  -0.00581  -0.00654   1.88660
   A93        2.08579   0.00167  -0.00006   0.00356   0.00346   2.08925
   A94        1.95162  -0.00081   0.00002  -0.00089  -0.00091   1.95072
   A95        2.24572  -0.00086   0.00004  -0.00283  -0.00283   2.24289
   A96        1.89543   0.00007   0.00008   0.00449   0.00186   1.89728
   A97        1.86649   0.00005  -0.00009  -0.00242  -0.00170   1.86479
   A98        1.87726  -0.00008   0.00001  -0.00121  -0.00026   1.87701
   A99        1.94296  -0.00017   0.00022   0.00772   0.00857   1.95154
   A100       1.95376  -0.00001  -0.00010  -0.00573  -0.00531   1.94846
   A101       1.92437   0.00014  -0.00012  -0.00287  -0.00324   1.92113
   A102       1.89857   0.00008   0.00019   0.00791   0.00633   1.90490
   A103       1.86097  -0.00016  -0.00001  -0.00370  -0.00312   1.85785
   A104       1.87043  -0.00001  -0.00001   0.00017   0.00072   1.87115
   A105       1.96406   0.00006  -0.00012  -0.00486  -0.00457   1.95949
   A106       1.95110  -0.00011   0.00012   0.00471   0.00515   1.95625
   A107       1.91403   0.00013  -0.00016  -0.00422  -0.00455   1.90948
   A108       2.09754   0.00001  -0.00001  -0.00029  -0.00030   2.09724
   A109       2.09079  -0.00004   0.00002   0.00019   0.00021   2.09100
   A110       2.09483   0.00003  -0.00001   0.00011   0.00010   2.09493
   A111       2.09845   0.00003  -0.00002  -0.00053  -0.00055   2.09791
   A112       2.09348  -0.00002   0.00004   0.00113   0.00117   2.09465
   A113       2.09125  -0.00001  -0.00002  -0.00061  -0.00062   2.09062
   A114       2.12705   0.00015  -0.00005  -0.00095  -0.00099   2.12606
   A115       2.07307  -0.00016   0.00007   0.00095   0.00102   2.07409
   A116       2.08292   0.00000  -0.00002   0.00001  -0.00001   2.08291
   A117       2.12777   0.00016  -0.00005  -0.00090  -0.00095   2.12681
   A118       2.07380  -0.00012   0.00010   0.00193   0.00203   2.07583
   A119       2.08150  -0.00004  -0.00005  -0.00101  -0.00106   2.08044
   A120       2.09699   0.00007  -0.00001  -0.00007  -0.00008   2.09691
   A121       2.09074  -0.00002   0.00001   0.00007   0.00008   2.09082
   A122       2.09545  -0.00004   0.00001   0.00000   0.00000   2.09545
   A123       2.09643   0.00005   0.00000   0.00019   0.00019   2.09661
   A124       2.09174  -0.00002   0.00000  -0.00019  -0.00019   2.09154
   A125       2.09502  -0.00002   0.00000   0.00001   0.00001   2.09502
   A126       2.09702  -0.00011  -0.00003  -0.00091  -0.00094   2.09609
   A127       2.09073  -0.00009   0.00001  -0.00065  -0.00065   2.09007
   A128       2.09542   0.00020   0.00003   0.00159   0.00161   2.09702
   A129       2.09634  -0.00011  -0.00003  -0.00091  -0.00094   2.09540
   A130       2.09136  -0.00006   0.00001  -0.00036  -0.00036   2.09100
   A131       2.09546   0.00017   0.00002   0.00130   0.00131   2.09677
   A132       2.09207   0.00003   0.00000   0.00012   0.00012   2.09219
   A133       2.09551  -0.00002   0.00000  -0.00022  -0.00022   2.09529
   A134       2.09560  -0.00001   0.00000   0.00010   0.00010   2.09570
   A135       2.11043   0.00023  -0.00005  -0.00045  -0.00052   2.10991
   A136       2.10986   0.00020  -0.00005  -0.00078  -0.00087   2.10899
   A137       2.06281  -0.00043   0.00010   0.00108   0.00116   2.06397
    D1       -2.81081  -0.00085  -0.00127  -0.06393  -0.06515  -2.87596
    D2        0.52561  -0.00078  -0.00111  -0.09190  -0.09307   0.43254
    D3       -0.56230   0.00026  -0.00122  -0.05817  -0.05933  -0.62163
    D4        2.77411   0.00033  -0.00106  -0.08614  -0.08724   2.68687
    D5        1.44310   0.00015  -0.00130  -0.05801  -0.05925   1.38384
    D6       -1.50368   0.00022  -0.00113  -0.08598  -0.08717  -1.59085
    D7       -0.38330  -0.00021   0.00093   0.04095   0.04188  -0.34142
    D8        2.71800  -0.00017   0.00077   0.04202   0.04277   2.76077
    D9       -2.61160   0.00115   0.00065   0.04219   0.04284  -2.56876
   D10        0.48969   0.00120   0.00048   0.04326   0.04373   0.53343
   D11        1.66277  -0.00090   0.00102   0.03953   0.04056   1.70333
   D12       -1.51912  -0.00085   0.00085   0.04060   0.04146  -1.47767
   D13        1.25213  -0.00028  -0.00027  -0.01901  -0.01927   1.23285
   D14        3.14002  -0.00005   0.00009  -0.00126  -0.00119   3.13884
   D15       -0.91793  -0.00041  -0.00019  -0.01552  -0.01570  -0.93363
   D16       -2.68933   0.00123   0.00406   0.20397   0.20804  -2.48129
   D17        1.71748   0.00114   0.00396   0.19908   0.20306   1.92054
   D18       -0.42064   0.00117   0.00382   0.19669   0.20049  -0.22016
   D19        2.72957  -0.00115  -0.00388  -0.19945  -0.20333   2.52625
   D20       -1.67494  -0.00137  -0.00389  -0.19601  -0.19988  -1.87482
   D21        0.43481  -0.00098  -0.00359  -0.18715  -0.19076   0.24404
   D22        1.92104  -0.00061   0.00088   0.00375   0.00463   1.92567
   D23       -2.26983   0.00018   0.00073   0.00527   0.00599  -2.26384
   D24       -0.13388   0.00045   0.00052   0.00991   0.01043  -0.12344
   D25        2.65461   0.00028  -0.00070  -0.02385  -0.02307   2.63154
   D26       -1.64727  -0.00016  -0.00029  -0.00991  -0.01167  -1.65895
   D27        0.51538   0.00011  -0.00048  -0.01531  -0.01581   0.49957
   D28       -0.05883   0.00007  -0.00040  -0.01607  -0.01646  -0.07529
   D29        3.07240  -0.00017  -0.00052  -0.03071  -0.03126   3.04114
   D30       -0.00555   0.00006   0.00123   0.06764   0.06870   0.06315
   D31        2.09301  -0.00007   0.00148   0.07791   0.07896   2.17198
   D32       -2.12322   0.00008   0.00129   0.07265   0.07416  -2.04907
   D33       -0.14284   0.00002   0.00050   0.02854   0.02910  -0.11373
   D34       -2.26512   0.00000   0.00055   0.03208   0.03286  -2.23226
   D35        1.96945  -0.00007   0.00075   0.03875   0.03934   2.00878
   D36        1.05055   0.00154  -0.00006  -0.03028  -0.03040   1.02016
   D37       -3.11211   0.00085  -0.00017  -0.03935  -0.03959   3.13149
   D38       -1.05750   0.00003   0.00005  -0.04123  -0.04128  -1.09878
   D39       -2.27829   0.00119  -0.00017  -0.00375  -0.00383  -2.28212
   D40       -0.15777   0.00051  -0.00027  -0.01283  -0.01302  -0.17078
   D41        1.89684  -0.00032  -0.00006  -0.01470  -0.01471   1.88213
   D42       -2.02774   0.00001   0.00149   0.03242   0.03379  -1.99395
   D43        0.09788  -0.00020   0.00167   0.03080   0.03234   0.13022
   D44        2.12792  -0.00017   0.00188   0.03103   0.03277   2.16069
   D45        1.29391  -0.00015   0.00159   0.00394   0.00567   1.29959
   D46       -2.86365  -0.00037   0.00177   0.00232   0.00422  -2.85942
   D47       -0.83361  -0.00033   0.00198   0.00255   0.00465  -0.82896
   D48       -1.81935  -0.00006   0.00237   0.11980   0.12205  -1.69730
   D49        2.30988   0.00053   0.00203   0.11726   0.11917   2.42906
   D50        0.25253   0.00021   0.00234   0.12189   0.12408   0.37661
   D51        1.14806  -0.00046   0.00004  -0.00404  -0.00387   1.14419
   D52       -1.00589   0.00013  -0.00030  -0.00658  -0.00675  -1.01263
   D53       -3.06324  -0.00019   0.00001  -0.00196  -0.00184  -3.06508
   D54        3.05980  -0.00025  -0.00164  -0.07930  -0.08084   2.97896
   D55       -0.09334  -0.00050  -0.00178  -0.09557  -0.09722  -0.19056
   D56        0.09207   0.00013   0.00069   0.04434   0.04490   0.13697
   D57       -3.06107  -0.00011   0.00055   0.02807   0.02851  -3.03256
   D58        3.04677  -0.00023  -0.00110  -0.05739  -0.05814   2.98863
   D59       -0.10904  -0.00031  -0.00133  -0.07031  -0.07128  -0.18032
   D60        0.10680   0.00031   0.00130   0.06921   0.07014   0.17695
   D61       -3.04901   0.00023   0.00108   0.05629   0.05701  -2.99200
   D62        1.16957   0.00007   0.00054  -0.03703  -0.03650   1.13307
   D63       -2.91907   0.00024   0.00060  -0.03740  -0.03680  -2.95587
   D64       -0.90140   0.00021   0.00054  -0.03546  -0.03493  -0.93633
   D65       -0.89378  -0.00023   0.00097  -0.03730  -0.03633  -0.93011
   D66        1.30077  -0.00006   0.00102  -0.03766  -0.03663   1.26414
   D67       -2.96475  -0.00009   0.00097  -0.03573  -0.03476  -2.99951
   D68       -3.04483  -0.00048   0.00081  -0.04028  -0.03947  -3.08430
   D69       -0.85028  -0.00031   0.00086  -0.04065  -0.03977  -0.89005
   D70        1.16739  -0.00034   0.00081  -0.03871  -0.03790   1.12949
   D71        1.47010  -0.00082  -0.00021  -0.09395  -0.09417   1.37593
   D72       -0.67426  -0.00032  -0.00002  -0.08379  -0.08381  -0.75806
   D73       -2.69874   0.00060  -0.00033  -0.07979  -0.08012  -2.77886
   D74       -2.73044  -0.00078  -0.00059  -0.10034  -0.10094  -2.83137
   D75        1.40840  -0.00028  -0.00040  -0.09018  -0.09058   1.31782
   D76       -0.61608   0.00064  -0.00071  -0.08618  -0.08689  -0.70297
   D77       -0.62819  -0.00103  -0.00016  -0.09926  -0.09942  -0.72761
   D78       -2.77255  -0.00053   0.00004  -0.08910  -0.08906  -2.86161
   D79        1.48616   0.00039  -0.00028  -0.08510  -0.08537   1.40079
   D80       -1.32522   0.00017   0.00048   0.05734   0.05783  -1.26740
   D81        0.81415   0.00028   0.00052   0.06194   0.06246   0.87662
   D82        2.86211   0.00007   0.00071   0.06480   0.06551   2.92762
   D83        2.75291  -0.00001   0.00019   0.04924   0.04943   2.80234
   D84       -1.39090   0.00010   0.00023   0.05384   0.05407  -1.33683
   D85        0.65706  -0.00011   0.00042   0.05669   0.05712   0.71417
   D86        0.73311   0.00004   0.00022   0.04817   0.04839   0.78150
   D87        2.87249   0.00016   0.00026   0.05277   0.05303   2.92552
   D88       -1.36274  -0.00006   0.00045   0.05563   0.05607  -1.30667
   D89        1.41182  -0.00079   0.00246  -0.00383  -0.00137   1.41046
   D90       -2.74713  -0.00069   0.00222  -0.00399  -0.00176  -2.74889
   D91       -0.68182  -0.00054   0.00227  -0.00140   0.00088  -0.68094
   D92       -0.71450  -0.00005   0.00199  -0.00436  -0.00237  -0.71687
   D93        1.40973   0.00005   0.00175  -0.00452  -0.00277   1.40697
   D94       -2.80814   0.00020   0.00180  -0.00193  -0.00013  -2.80827
   D95       -2.74360  -0.00004   0.00174  -0.00636  -0.00462  -2.74822
   D96       -0.61936   0.00006   0.00151  -0.00652  -0.00501  -0.62437
   D97        1.44595   0.00022   0.00156  -0.00393  -0.00237   1.44357
   D98       -1.36534   0.00016   0.00201   0.11348   0.11549  -1.24985
   D99        1.78642   0.00020   0.00198   0.11348   0.11546   1.90187
   D100       2.76797   0.00021   0.00193   0.11144   0.11337   2.88134
   D101      -0.36347   0.00025   0.00190   0.11145   0.11334  -0.25012
   D102       0.71684   0.00007   0.00191   0.10785   0.10977   0.82660
   D103      -2.41459   0.00011   0.00187   0.10786   0.10974  -2.30486
   D104      -0.99934   0.00010  -0.00006  -0.01392  -0.01399  -1.01333
   D105      -3.09093   0.00016  -0.00028  -0.01584  -0.01611  -3.10704
   D106       1.09748   0.00013  -0.00017  -0.01566  -0.01583   1.08164
   D107      -3.10811  -0.00022   0.00017  -0.01502  -0.01485  -3.12296
   D108       1.08348  -0.00015  -0.00004  -0.01693  -0.01697   1.06651
   D109      -1.01130  -0.00018   0.00006  -0.01676  -0.01669  -1.02799
   D110       1.09857  -0.00007   0.00007  -0.01403  -0.01397   1.08461
   D111      -0.99301   0.00000  -0.00015  -0.01595  -0.01609  -1.00911
   D112      -3.08780  -0.00004  -0.00004  -0.01577  -0.01581  -3.10361
   D113       1.08206  -0.00002   0.00041   0.02467   0.02508   1.10714
   D114      -3.11011  -0.00001   0.00042   0.02488   0.02531  -3.08480
   D115      -1.02071  -0.00002   0.00042   0.02486   0.02529  -0.99542
   D116      -3.07461   0.00018   0.00029   0.02539   0.02567  -3.04894
   D117      -0.98359   0.00019   0.00030   0.02560   0.02590  -0.95769
   D118       1.10581   0.00017   0.00030   0.02558   0.02588   1.13169
   D119      -0.99300  -0.00011   0.00040   0.02208   0.02249  -0.97052
   D120       1.09802  -0.00010   0.00041   0.02230   0.02271   1.12073
   D121      -3.09577  -0.00011   0.00042   0.02228   0.02269  -3.07308
   D122      -3.13093   0.00003  -0.00003   0.00031   0.00027  -3.13066
   D123       0.01761   0.00001  -0.00004  -0.00075  -0.00078   0.01683
   D124       0.00062   0.00000   0.00000   0.00030   0.00030   0.00092
   D125      -3.13402  -0.00002   0.00000  -0.00076  -0.00076  -3.13478
   D126       3.13060  -0.00003   0.00003  -0.00035  -0.00032   3.13028
   D127      -0.01520  -0.00002   0.00004   0.00020   0.00023  -0.01497
   D128      -0.00088   0.00000   0.00000  -0.00034  -0.00034  -0.00122
   D129       3.13651   0.00002   0.00000   0.00021   0.00021   3.13672
   D130       1.81556  -0.00008   0.00280   0.15110   0.15374   1.96930
   D131      -0.29296  -0.00012   0.00301   0.16111   0.16427  -0.12869
   D132      -2.38601  -0.00014   0.00315   0.16812   0.17084  -2.21517
   D133      -0.22352   0.00020   0.00260   0.14540   0.14792  -0.07560
   D134      -2.33204   0.00017   0.00281   0.15541   0.15845  -2.17359
   D135       1.85809   0.00015   0.00295   0.16242   0.16502   2.02311
   D136      -2.36312   0.00041   0.00263   0.15213   0.15506  -2.20806
   D137       1.81155   0.00037   0.00283   0.16215   0.16559   1.97714
   D138      -0.28151   0.00035   0.00298   0.16915   0.17216  -0.10934
   D139      -1.84870   0.00015  -0.00264  -0.14102  -0.14348  -1.99218
   D140       2.38409   0.00015  -0.00271  -0.14532  -0.14760   2.23649
   D141       0.22133   0.00009  -0.00264  -0.14309  -0.14581   0.07553
   D142       0.14817  -0.00018  -0.00240  -0.13409  -0.13646   0.01171
   D143      -1.90223  -0.00019  -0.00247  -0.13839  -0.14057  -2.04281
   D144       2.21820  -0.00024  -0.00240  -0.13616  -0.13878   2.07942
   D145       2.29616  -0.00040  -0.00246  -0.14275  -0.14552   2.15064
   D146       0.24576  -0.00041  -0.00252  -0.14705  -0.14963   0.09612
   D147      -1.91700  -0.00046  -0.00246  -0.14482  -0.14784  -2.06484
   D148       3.10887   0.00004  -0.00015  -0.00158  -0.00172   3.10715
   D149      -0.01470   0.00001  -0.00014  -0.00228  -0.00242  -0.01712
   D150       0.00630   0.00000   0.00002  -0.00256  -0.00254   0.00376
   D151      -3.11728  -0.00003   0.00003  -0.00326  -0.00323  -3.12051
   D152      -3.10792  -0.00003   0.00015   0.00162   0.00177  -3.10615
   D153       0.01688  -0.00001   0.00013   0.00303   0.00317   0.02005
   D154      -0.00530   0.00000  -0.00002   0.00254   0.00252  -0.00277
   D155       3.11950   0.00002  -0.00003   0.00395   0.00392   3.12342
   D156       0.22965  -0.00014  -0.00199  -0.11151  -0.11346   0.11620
   D157       2.28777  -0.00025  -0.00196  -0.11390  -0.11600   2.17177
   D158      -1.83236  -0.00012  -0.00217  -0.11956  -0.12155  -1.95390
   D159       2.33553  -0.00009  -0.00219  -0.12227  -0.12475   2.21078
   D160      -1.88954  -0.00020  -0.00216  -0.12466  -0.12730  -2.01683
   D161       0.27352  -0.00007  -0.00237  -0.13032  -0.13285   0.14067
   D162      -1.83514  -0.00006  -0.00241  -0.13190  -0.13398  -1.96912
   D163       0.22299  -0.00017  -0.00238  -0.13429  -0.13653   0.08646
   D164       2.38604  -0.00004  -0.00259  -0.13996  -0.14207   2.24397
   D165       0.00037   0.00000   0.00000  -0.00017  -0.00017   0.00019
   D166      -3.13762   0.00000   0.00000  -0.00071  -0.00071  -3.13833
   D167       3.13499   0.00002   0.00000   0.00088   0.00089   3.13588
   D168      -0.00300   0.00001   0.00000   0.00035   0.00035  -0.00265
   D169       0.00015   0.00000   0.00000   0.00025   0.00025   0.00040
   D170       3.13850   0.00001   0.00000   0.00060   0.00060   3.13910
   D171      -3.13724  -0.00001   0.00000  -0.00030  -0.00030  -3.13754
   D172       0.00111  -0.00001   0.00000   0.00004   0.00004   0.00116
   D173      -0.00258   0.00003   0.00000   0.00222   0.00222  -0.00036
   D174      -3.13793  -0.00003  -0.00005  -0.00205  -0.00210  -3.14003
   D175       3.12090   0.00005  -0.00001   0.00294   0.00293   3.12382
   D176      -0.01446   0.00000  -0.00006  -0.00133  -0.00139  -0.01585
   D177       0.00060  -0.00001   0.00000  -0.00219  -0.00218  -0.00158
   D178       3.13395   0.00005   0.00001   0.00120   0.00121   3.13516
   D179      -3.12413  -0.00003   0.00001  -0.00363  -0.00361  -3.12774
   D180       0.00922   0.00003   0.00002  -0.00024  -0.00022   0.00901
   D181      -0.00110   0.00000   0.00000   0.00008   0.00008  -0.00101
   D182      -3.14008   0.00000   0.00000  -0.00035  -0.00035  -3.14043
   D183       3.13688   0.00001   0.00000   0.00062   0.00062   3.13751
   D184      -0.00210   0.00001   0.00000   0.00019   0.00019  -0.00191
   D185       0.00084   0.00000   0.00000  -0.00012  -0.00012   0.00071
   D186       3.13982   0.00000   0.00000   0.00031   0.00031   3.14013
   D187      -3.13751  -0.00001   0.00000  -0.00047  -0.00047  -3.13798
   D188       0.00148  -0.00001   0.00000  -0.00004  -0.00004   0.00144
   D189       3.12549  -0.00011  -0.00024  -0.01432  -0.01456   3.11093
   D190      -0.00225  -0.00004  -0.00002  -0.00173  -0.00174  -0.00400
   D191      -0.02236  -0.00005  -0.00019  -0.01005  -0.01024  -0.03260
   D192       3.13308   0.00001   0.00003   0.00255   0.00258   3.13566
   D193      -3.12453   0.00010   0.00024   0.01430   0.01454  -3.10999
   D194       0.00322   0.00003   0.00002   0.00171   0.00173   0.00495
   D195       0.02532   0.00004   0.00023   0.01091   0.01114   0.03647
   D196      -3.13011  -0.00003   0.00001  -0.00167  -0.00167  -3.13178
         Item               Value     Threshold  Converged?
 Maximum Force            0.010435     0.000450     NO 
 RMS     Force            0.000985     0.000300     NO 
 Maximum Displacement     1.312948     0.001800     NO 
 RMS     Displacement     0.267550     0.001200     NO 
 Predicted change in Energy=-1.411880D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.431498   -0.498264    0.422895
      2         15           0        0.133258   -2.183412    2.592405
      3          8           0        0.422791   -1.613959    1.125201
      4          8           0        3.741083   -0.523941   -1.381932
      5          8           0        6.858775   -0.239749   -2.612497
      6          8           0       -4.445425   -1.473218    0.518849
      7          8           0       -2.929895    0.011691    1.642820
      8          8           0       -1.420117   -2.530674    2.548578
      9          8           0        0.871230   -3.591303    2.586631
     10          8           0        3.669677   -0.516439    0.887565
     11          8           0        0.457760   -1.374126    3.756471
     12          7           0       -2.182523   -1.056598   -0.472263
     13          7           0        1.934839    0.453421   -0.381389
     14          7           0       -5.480457    4.019010   -2.733619
     15          6           0       -0.125478   -0.345521    0.828535
     16          6           0        1.035129    0.694623    0.714366
     17          6           0       -0.881761   -0.461838   -0.510697
     18          6           0       -2.415612   -2.095091   -1.447276
     19          6           0        0.414092    2.106385    0.660173
     20          6           0       -1.738191   -3.443102   -1.164991
     21          6           0        1.410952    3.151283    1.015348
     22          6           0        5.049672   -1.106866   -1.282118
     23          6           0       -3.999962    0.784341   -0.496101
     24          6           0       -2.539554   -4.245932   -0.163374
     25          6           0       -1.598872   -4.207422   -2.464064
     26          6           0        5.224623   -2.003318   -2.507306
     27          6           0        3.122435   -0.213031   -0.184323
     28          6           0        6.122496   -0.018808   -1.409025
     29          6           0        6.310589   -1.339380   -3.343562
     30          6           0        1.843914    3.280814    2.341046
     31          6           0        1.913916    4.017211    0.039112
     32          6           0       -5.096273    0.627044   -1.354696
     33          6           0       -3.423443    2.057945   -0.394476
     34          6           0        2.767872    4.266228    2.682676
     35          6           0        2.838260    5.002585    0.384454
     36          6           0       -5.603858    1.682493   -2.089585
     37          6           0       -3.904851    3.136011   -1.112863
     38          6           0        3.265933    5.128793    1.705499
     39          6           0       -5.013886    2.971171   -1.986962
     40          1           0       -0.794786   -0.021566    1.678701
     41          1           0        1.647338    0.629473    1.668452
     42          1           0       -0.220978   -1.063623   -1.202964
     43          1           0       -0.979778    0.581927   -0.933676
     44          1           0       -3.529795   -2.271006   -1.522810
     45          1           0       -2.060737   -1.718849   -2.451583
     46          1           0       -0.015350    2.314467   -0.355176
     47          1           0       -0.431927    2.140415    1.399532
     48          1           0       -0.707305   -3.262950   -0.743661
     49          1           0        1.588117    0.535856   -1.306767
     50          1           0        5.144683   -1.675925   -0.318854
     51          1           0       -2.659444   -3.673973    0.789951
     52          1           0       -2.020884   -5.208409    0.062380
     53          1           0       -3.554130   -4.475828   -0.566394
     54          1           0       -0.929104   -3.663459   -3.172943
     55          1           0       -1.161105   -5.215618   -2.266909
     56          1           0       -2.594374   -4.345096   -2.950937
     57          1           0        4.266842   -2.081956   -3.081282
     58          1           0        5.525609   -3.031195   -2.192585
     59          1           0        6.858378   -0.059843   -0.566335
     60          1           0        5.668489    1.003546   -1.473677
     61          1           0        7.163548   -2.033129   -3.560130
     62          1           0        5.909745   -0.930336   -4.306512
     63          1           0        1.456152    2.597627    3.112718
     64          1           0        1.583358    3.920229   -1.005299
     65          1           0       -5.575440   -0.366314   -1.431169
     66          1           0       -2.568565    2.205060    0.291228
     67          1           0        3.106087    4.360574    3.725156
     68          1           0        3.231619    5.678752   -0.388442
     69          1           0       -6.466721    1.521161   -2.752144
     70          1           0       -3.430419    4.122074   -1.002707
     71          1           0        3.995913    5.905248    1.976620
     72          1           0       -1.918951   -2.350791    3.344141
     73          1           0        1.269662   -3.846706    3.417097
     74          1           0       -5.144061    4.929683   -2.552150
     75          1           0       -6.325480    3.917084   -3.234581
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0927383      0.0570996      0.0479930
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2686.2055112517 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 EnCoef did     4 forward-backward iterations
 SCF Done:  E(RAM1) = -0.679598750992     A.U. after   25 cycles
             Convg  =    0.9219D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000414004   -0.003300684   -0.001381953
      2       15           0.000818859    0.002161725    0.003287455
      3        8          -0.001204108    0.001923354    0.001051478
      4        8          -0.000063205   -0.000170881   -0.000383231
      5        8          -0.000753209   -0.000575598   -0.000039434
      6        8           0.001545668    0.000570556    0.000249960
      7        8          -0.000048646   -0.000715043    0.002742831
      8        8          -0.001132387    0.002806210   -0.000589707
      9        8           0.001870502    0.000862244    0.000342705
     10        8          -0.000375820    0.000005755    0.000411139
     11        8          -0.000218892    0.000223507   -0.000339203
     12        7           0.003874287    0.004219628   -0.000115095
     13        7           0.000054263   -0.001554253   -0.001250172
     14        7           0.000794686   -0.002602416   -0.002445053
     15        6          -0.002384795   -0.001260748    0.000294481
     16        6           0.001269963   -0.001833399    0.000979389
     17        6          -0.002196332   -0.003315069   -0.002363546
     18        6           0.000641662   -0.000120562   -0.002116111
     19        6          -0.000474026   -0.000231343    0.000396972
     20        6          -0.001174086    0.001771953    0.000780605
     21        6           0.000026640   -0.000178561   -0.000032986
     22        6          -0.001033567    0.001535721    0.002450718
     23        6          -0.001202129    0.002312995    0.002754878
     24        6          -0.000837974   -0.000197517    0.000435164
     25        6          -0.000148964    0.000500683   -0.000985382
     26        6           0.001721982    0.000634967   -0.003170470
     27        6           0.000235538    0.000677541    0.001031384
     28        6          -0.000515972   -0.002437681    0.000458732
     29        6          -0.000784443    0.001660225   -0.001734922
     30        6          -0.000369663   -0.000305255    0.000193452
     31        6          -0.000158052   -0.000498260   -0.000011475
     32        6           0.000984504   -0.000287085   -0.000743870
     33        6           0.000003956   -0.001043912   -0.000436190
     34        6           0.000003096   -0.000058801   -0.000035882
     35        6           0.000023911    0.000007319    0.000054512
     36        6           0.000246780    0.001559106    0.000152133
     37        6          -0.001251560    0.000280760    0.000868543
     38        6           0.000003723   -0.000027165    0.000028606
     39        6          -0.000740505    0.001755035    0.001247394
     40        1           0.000383511   -0.001011000   -0.000034385
     41        1          -0.000189466    0.000132148    0.000644490
     42        1           0.000059450   -0.000618226   -0.000126900
     43        1          -0.000020787   -0.000623622   -0.000256719
     44        1           0.000060994   -0.000244401    0.000186394
     45        1           0.000406902    0.000692582   -0.001027934
     46        1           0.000021443   -0.000043813   -0.000145291
     47        1           0.000358640    0.000190339    0.000215875
     48        1           0.000431493    0.000098097   -0.000104681
     49        1           0.000454611    0.000356794   -0.000610259
     50        1          -0.000165272   -0.000226371   -0.000216785
     51        1          -0.000014950   -0.000175114    0.000228550
     52        1          -0.000148062    0.000034437   -0.000055195
     53        1           0.000853746    0.000219459   -0.000050661
     54        1           0.000045732    0.000022978   -0.000021078
     55        1          -0.000073722    0.000079014   -0.000063139
     56        1           0.000058894   -0.000017410    0.000045514
     57        1          -0.000419712    0.000070218    0.000164795
     58        1          -0.000405022    0.000320316    0.000127926
     59        1          -0.000034820    0.000365686    0.000185670
     60        1           0.000092536    0.000058307    0.000000883
     61        1          -0.000063922   -0.000014236    0.000107388
     62        1           0.000430668   -0.000144557    0.000123335
     63        1           0.000026538   -0.000007366    0.000112917
     64        1           0.000047294    0.000019225   -0.000068062
     65        1           0.000112780    0.000374414    0.000042074
     66        1          -0.000193741    0.000041991    0.000221152
     67        1          -0.000038679    0.000000657    0.000026090
     68        1          -0.000014443   -0.000032271   -0.000044273
     69        1           0.000123442    0.000006733    0.000027330
     70        1          -0.000036623   -0.000100614    0.000017298
     71        1          -0.000018550    0.000016630   -0.000002412
     72        1           0.000679811   -0.002226094   -0.000923024
     73        1          -0.001333310   -0.000869051   -0.000702943
     74        1           0.000074897   -0.001078610    0.000164995
     75        1           0.000982011   -0.000422321   -0.000226787
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004219628 RMS     0.001040848

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.006978604 RMS     0.000909495
 Search for a local minimum.
 Step number  12 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   11   12
 DE= -2.25D-03 DEPred=-1.41D-03 R= 1.59D+00
 SS=  1.41D+00  RLast= 1.08D+00 DXNew= 2.6449D+00 3.2463D+00
 Trust test= 1.59D+00 RLast= 1.08D+00 DXMaxT set to 2.64D+00
     Eigenvalues ---    0.00038   0.00234   0.00261   0.00369   0.00377
     Eigenvalues ---    0.00381   0.00420   0.00649   0.00707   0.00751
     Eigenvalues ---    0.00868   0.00910   0.00987   0.01029   0.01123
     Eigenvalues ---    0.01318   0.01397   0.01552   0.01554   0.01579
     Eigenvalues ---    0.01761   0.01969   0.01986   0.02047   0.02089
     Eigenvalues ---    0.02147   0.02155   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02159
     Eigenvalues ---    0.02167   0.02865   0.02961   0.03197   0.03385
     Eigenvalues ---    0.03490   0.03821   0.03870   0.04124   0.04168
     Eigenvalues ---    0.04490   0.04643   0.04844   0.04877   0.05005
     Eigenvalues ---    0.05157   0.05222   0.05280   0.05389   0.05435
     Eigenvalues ---    0.05578   0.05604   0.05633   0.05645   0.05680
     Eigenvalues ---    0.05698   0.05768   0.05924   0.06244   0.06332
     Eigenvalues ---    0.06650   0.07277   0.08347   0.08519   0.09172
     Eigenvalues ---    0.09811   0.09949   0.10169   0.10365   0.11082
     Eigenvalues ---    0.11476   0.11600   0.11874   0.12616   0.12706
     Eigenvalues ---    0.13087   0.13313   0.13664   0.13710   0.13869
     Eigenvalues ---    0.14827   0.15532   0.15873   0.15966   0.15993
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16016   0.16035
     Eigenvalues ---    0.16082   0.16214   0.16517   0.16597   0.17495
     Eigenvalues ---    0.18948   0.19232   0.20651   0.20888   0.21134
     Eigenvalues ---    0.21662   0.21998   0.22000   0.22000   0.22025
     Eigenvalues ---    0.22162   0.22604   0.22745   0.22881   0.23424
     Eigenvalues ---    0.23563   0.24741   0.24913   0.24969   0.24974
     Eigenvalues ---    0.24990   0.25002   0.25035   0.25441   0.27340
     Eigenvalues ---    0.27807   0.28374   0.28570   0.29212   0.29344
     Eigenvalues ---    0.29484   0.29561   0.30218   0.30984   0.31570
     Eigenvalues ---    0.31960   0.33409   0.33869   0.33919   0.33941
     Eigenvalues ---    0.34003   0.34085   0.34096   0.34118   0.34175
     Eigenvalues ---    0.34196   0.34209   0.34210   0.34220   0.34229
     Eigenvalues ---    0.34237   0.34255   0.34352   0.34367   0.34390
     Eigenvalues ---    0.34398   0.34531   0.34662   0.35090   0.35102
     Eigenvalues ---    0.35160   0.35179   0.35185   0.35204   0.35249
     Eigenvalues ---    0.35255   0.35270   0.35278   0.35957   0.36811
     Eigenvalues ---    0.38341   0.39253   0.39755   0.42078   0.42118
     Eigenvalues ---    0.42308   0.42630   0.43102   0.44290   0.45003
     Eigenvalues ---    0.45468   0.45752   0.45860   0.46465   0.46468
     Eigenvalues ---    0.46471   0.46479   0.46484   0.46488   0.46907
     Eigenvalues ---    0.47446   0.47928   0.48263   0.48471   0.50548
     Eigenvalues ---    0.51013   0.51220   0.57360   0.70526   0.75297
     Eigenvalues ---    0.91233   0.93203   0.95410   1.028491000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10
 RFO step:  Lambda=-7.11758240D-04.
 DIIS coeffs:      2.37294     -1.15405     -0.21889
 Maximum step size (   2.645) exceeded in Quadratic search.
    -- Step size scaled by   0.518
 Iteration  1 RMS(Cart)=  0.48887969 RMS(Int)=  0.06439060
 Iteration  2 RMS(Cart)=  0.18719052 RMS(Int)=  0.01752367
 Iteration  3 RMS(Cart)=  0.01983410 RMS(Int)=  0.00333872
 Iteration  4 RMS(Cart)=  0.00098634 RMS(Int)=  0.00320096
 Iteration  5 RMS(Cart)=  0.00000327 RMS(Int)=  0.00320096
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00320096
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66431   0.00154  -0.00020   0.00049   0.00029   2.66459
    R2        2.67239   0.00249  -0.00316  -0.00390  -0.00706   2.66534
    R3        3.08956   0.00425  -0.00689   0.00520  -0.00169   3.08788
    R4        3.16932  -0.00142   0.00222   0.00457   0.00679   3.17611
    R5        3.02403   0.00222   0.00136   0.00934   0.01071   3.03473
    R6        3.00905  -0.00048  -0.00198  -0.00347  -0.00545   3.00360
    R7        3.00389  -0.00019  -0.00247  -0.00272  -0.00519   2.99869
    R8        2.74843  -0.00030   0.00048   0.00392   0.00440   2.75282
    R9        2.67084   0.00490  -0.00446   0.00525   0.00078   2.67162
   R10        2.71370   0.00240  -0.00117  -0.00205  -0.00322   2.71047
   R11        2.61415   0.00262   0.00015  -0.00104  -0.00089   2.61326
   R12        2.69858   0.00130  -0.00327  -0.00202  -0.00138   2.69721
   R13        2.70181   0.00164  -0.00353  -0.00083   0.00173   2.70355
   R14        1.80675  -0.00023   0.00196   0.00539   0.00735   1.81410
   R15        1.80630  -0.00014   0.00115   0.00380   0.00495   1.81125
   R16        2.34545   0.00053   0.00014  -0.00073  -0.00058   2.34487
   R17        2.70383   0.00698   0.00031   0.01969   0.02000   2.72383
   R18        2.72766   0.00370  -0.00045   0.01537   0.01492   2.74258
   R19        2.71775   0.00290  -0.00158   0.00388   0.00229   2.72004
   R20        2.60026   0.00274   0.00082   0.00836   0.00919   2.60945
   R21        1.87391   0.00069   0.00022   0.00353   0.00376   1.87767
   R22        2.58634   0.00515  -0.00200   0.01416   0.01215   2.59849
   R23        1.86635   0.00097  -0.00034   0.00394   0.00360   1.86995
   R24        1.86635   0.00097  -0.00031   0.00398   0.00367   1.87002
   R25        2.95302   0.00232  -0.00053  -0.00095  -0.00149   2.95154
   R26        2.91474   0.00407  -0.00124   0.00767   0.00643   2.92117
   R27        2.13439   0.00041   0.00072   0.00023   0.00095   2.13533
   R28        2.91637   0.00091  -0.00165  -0.00157  -0.00322   2.91315
   R29        2.14575   0.00062   0.00120   0.00117   0.00237   2.14813
   R30        2.13632  -0.00025   0.00168   0.00071   0.00239   2.13871
   R31        2.13628   0.00067   0.00212   0.00119   0.00331   2.13959
   R32        2.90042   0.00255  -0.00042   0.00815   0.00774   2.90815
   R33        2.13636   0.00004   0.00043  -0.00099  -0.00056   2.13579
   R34        2.13474   0.00059   0.00123   0.00112   0.00235   2.13709
   R35        2.81035   0.00109  -0.00040   0.00445   0.00404   2.81440
   R36        2.12008   0.00014  -0.00013  -0.00189  -0.00202   2.11806
   R37        2.12420   0.00040  -0.00102  -0.00286  -0.00388   2.12033
   R38        2.85965   0.00026  -0.00018   0.00159   0.00141   2.86106
   R39        2.86041   0.00117   0.00020   0.00389   0.00409   2.86450
   R40        2.13188  -0.00045   0.00203   0.00006   0.00209   2.13397
   R41        2.64677   0.00051   0.00011   0.00136   0.00147   2.64824
   R42        2.64281   0.00045  -0.00064  -0.00050  -0.00114   2.64167
   R43        2.88783   0.00343  -0.00520  -0.00059  -0.01194   2.87589
   R44        2.89747   0.00160  -0.00294  -0.00281  -0.00913   2.88833
   R45        2.12183  -0.00027   0.00258   0.00176   0.00434   2.12617
   R46        2.64820   0.00136  -0.00205   0.00005  -0.00202   2.64618
   R47        2.64883   0.00117  -0.00212  -0.00034  -0.00248   2.64635
   R48        2.11306   0.00028   0.00004  -0.00068  -0.00064   2.11243
   R49        2.10969   0.00009   0.00042  -0.00067  -0.00026   2.10943
   R50        2.10824   0.00086   0.00033   0.00075   0.00108   2.10933
   R51        2.11024  -0.00002   0.00080  -0.00045   0.00035   2.11058
   R52        2.11021   0.00010   0.00060  -0.00028   0.00032   2.11053
   R53        2.11026   0.00004   0.00069  -0.00042   0.00027   2.11053
   R54        2.87801   0.00063  -0.00212  -0.00318  -0.00515   2.87286
   R55        2.11529  -0.00045   0.00311   0.00420   0.00732   2.12261
   R56        2.10954   0.00044  -0.00078  -0.00199  -0.00278   2.10677
   R57        2.11559   0.00018  -0.00009  -0.00139  -0.00148   2.11411
   R58        2.11743  -0.00002   0.00168   0.00257   0.00425   2.12168
   R59        2.11761   0.00000   0.00156   0.00232   0.00389   2.12150
   R60        2.11722   0.00016   0.00019  -0.00087  -0.00069   2.11654
   R61        2.63307   0.00008  -0.00035  -0.00063  -0.00097   2.63209
   R62        2.08092   0.00008   0.00040   0.00004   0.00044   2.08135
   R63        2.63523   0.00002   0.00030   0.00056   0.00086   2.63609
   R64        2.07824   0.00008   0.00021  -0.00029  -0.00008   2.07816
   R65        2.61280   0.00028   0.00039   0.00177   0.00216   2.61496
   R66        2.08916   0.00038  -0.00007   0.00007   0.00000   2.08916
   R67        2.61170   0.00037   0.00018   0.00152   0.00170   2.61340
   R68        2.08954   0.00028  -0.00055  -0.00110  -0.00165   2.08788
   R69        2.63680  -0.00005   0.00017   0.00023   0.00041   2.63721
   R70        2.07875   0.00004   0.00025  -0.00027  -0.00002   2.07873
   R71        2.63479  -0.00004  -0.00041  -0.00083  -0.00125   2.63354
   R72        2.07810   0.00006   0.00019  -0.00034  -0.00015   2.07795
   R73        2.68533   0.00178  -0.00087   0.00002  -0.00083   2.68451
   R74        2.07831   0.00009   0.00048  -0.00001   0.00047   2.07878
   R75        2.68659   0.00172  -0.00054   0.00054   0.00002   2.68660
   R76        2.07830   0.00011   0.00048   0.00000   0.00047   2.07878
   R77        2.07806   0.00000   0.00026  -0.00035  -0.00009   2.07797
    A1        2.03279  -0.00033   0.00062  -0.00801  -0.00756   2.02523
    A2        1.92890  -0.00028   0.00249   0.00527   0.00768   1.93657
    A3        1.89903  -0.00086  -0.00217  -0.00943  -0.01160   1.88743
    A4        1.90128   0.00096   0.00216   0.01543   0.01755   1.91883
    A5        1.89351  -0.00084   0.00127  -0.00272  -0.00146   1.89205
    A6        1.79270   0.00157  -0.00515   0.00012  -0.00502   1.78768
    A7        1.80172  -0.00174  -0.00186  -0.01335  -0.01529   1.78643
    A8        1.80067   0.00061   0.00003   0.00172   0.00171   1.80238
    A9        2.08915  -0.00048  -0.00456  -0.01317  -0.01787   2.07129
   A10        1.83345  -0.00001   0.01348   0.02814   0.04153   1.87497
   A11        1.94018   0.00145   0.00141   0.01099   0.01221   1.95239
   A12        1.97377   0.00004  -0.00575  -0.00966  -0.01585   1.95792
   A13        2.02821   0.00219  -0.00634  -0.00561  -0.01195   2.01627
   A14        2.02482   0.00394   0.00326   0.00396   0.00722   2.03204
   A15        1.93075   0.00074   0.00076   0.00323  -0.00673   1.92402
   A16        2.03202   0.00052  -0.00834  -0.01222  -0.02056   2.01146
   A17        2.01199  -0.00013  -0.00695  -0.01297  -0.01992   1.99207
   A18        2.17396  -0.00216   0.01350   0.02347   0.03640   2.21036
   A19        2.08539   0.00069  -0.00510  -0.00762  -0.01351   2.07189
   A20        2.01278   0.00151  -0.00548  -0.00944  -0.01569   1.99709
   A21        2.10836   0.00086  -0.00865  -0.01749  -0.04153   2.06683
   A22        2.06954  -0.00043  -0.00545  -0.01911  -0.04137   2.02817
   A23        2.06654  -0.00049  -0.00511  -0.01865  -0.04119   2.02535
   A24        2.08243   0.00024  -0.00803  -0.01864  -0.04091   2.04152
   A25        2.08219   0.00023  -0.00811  -0.01884  -0.04119   2.04100
   A26        2.07121  -0.00054  -0.00614  -0.02203  -0.04563   2.02558
   A27        1.90138   0.00095  -0.00680  -0.00278  -0.00964   1.89175
   A28        1.88050  -0.00082   0.00064   0.00935   0.01002   1.89052
   A29        1.90635   0.00007   0.00219   0.00386   0.00602   1.91237
   A30        1.92936   0.00114   0.00334   0.00503   0.00839   1.93774
   A31        1.87989  -0.00043  -0.00034  -0.00715  -0.00750   1.87239
   A32        1.96560  -0.00085   0.00068  -0.00821  -0.00753   1.95807
   A33        1.99179  -0.00063   0.00735   0.00583   0.01321   2.00499
   A34        1.95888   0.00036  -0.00446  -0.00843  -0.01295   1.94593
   A35        1.86845   0.00029  -0.00442   0.00236  -0.00212   1.86633
   A36        1.88871   0.00036   0.00064   0.00276   0.00344   1.89215
   A37        1.87639  -0.00002  -0.00003  -0.00185  -0.00187   1.87452
   A38        1.87440  -0.00038   0.00074  -0.00083  -0.00015   1.87425
   A39        2.04180  -0.00182   0.00294   0.00337   0.00621   2.04802
   A40        1.90345   0.00043  -0.00554  -0.00664  -0.01215   1.89131
   A41        1.89128   0.00077   0.00528   0.01219   0.01739   1.90867
   A42        1.86005   0.00040  -0.00337  -0.00383  -0.00722   1.85283
   A43        1.87314   0.00068   0.00093  -0.00088  -0.00014   1.87300
   A44        1.88920  -0.00042  -0.00042  -0.00511  -0.00548   1.88372
   A45        2.02237  -0.00095  -0.00443  -0.00782  -0.01225   2.01013
   A46        1.89256  -0.00043   0.00429   0.00196   0.00622   1.89878
   A47        1.88618   0.00153  -0.00346   0.00683   0.00340   1.88958
   A48        1.88663   0.00062  -0.00060  -0.00173  -0.00233   1.88430
   A49        1.89376  -0.00048   0.00411   0.00535   0.00947   1.90322
   A50        1.87762  -0.00026   0.00039  -0.00462  -0.00423   1.87339
   A51        1.94401   0.00139  -0.00138   0.00603   0.00462   1.94862
   A52        1.93423  -0.00035   0.00030  -0.00243  -0.00217   1.93206
   A53        1.88333  -0.00056  -0.00082  -0.00547  -0.00631   1.87702
   A54        1.92028  -0.00052   0.00326   0.00467   0.00792   1.92820
   A55        1.90301  -0.00019  -0.00390  -0.00726  -0.01116   1.89185
   A56        1.87713   0.00019   0.00252   0.00405   0.00660   1.88374
   A57        1.93260  -0.00006   0.00048  -0.00163  -0.00115   1.93145
   A58        1.90314   0.00005   0.00032   0.00328   0.00359   1.90674
   A59        1.90896  -0.00002   0.00088   0.00080   0.00166   1.91062
   A60        1.92720   0.00025  -0.00119   0.00076  -0.00043   1.92677
   A61        1.89803  -0.00020  -0.00155  -0.00398  -0.00552   1.89251
   A62        1.89342  -0.00003   0.00110   0.00080   0.00189   1.89530
   A63        2.09236   0.00052  -0.00075   0.00089   0.00014   2.09249
   A64        2.10528  -0.00012   0.00019  -0.00041  -0.00023   2.10505
   A65        2.08550  -0.00040   0.00056  -0.00053   0.00002   2.08552
   A66        1.86160   0.00015   0.00147   0.00637   0.01529   1.87689
   A67        1.92175  -0.00015   0.00064  -0.00038   0.00669   1.92844
   A68        1.92034   0.00006   0.00287   0.00172   0.00025   1.92059
   A69        1.84400  -0.00038   0.00702   0.00781  -0.00732   1.83668
   A70        1.96147   0.00021  -0.00691  -0.00756  -0.00845   1.95302
   A71        1.95136   0.00010  -0.00467  -0.00717  -0.00569   1.94568
   A72        2.11186  -0.00024  -0.00206  -0.00379  -0.00584   2.10602
   A73        2.11266   0.00073  -0.00001   0.00378   0.00378   2.11644
   A74        2.05802  -0.00049   0.00208   0.00009   0.00214   2.06016
   A75        1.92806  -0.00009   0.00041  -0.00053  -0.00013   1.92793
   A76        1.92325  -0.00023   0.00020   0.00071   0.00091   1.92415
   A77        1.93030   0.00033  -0.00134   0.00016  -0.00118   1.92912
   A78        1.89483   0.00009   0.00141   0.00249   0.00389   1.89872
   A79        1.89219  -0.00009  -0.00082  -0.00295  -0.00377   1.88842
   A80        1.89431  -0.00001   0.00017   0.00012   0.00030   1.89461
   A81        1.93269   0.00006  -0.00036  -0.00019  -0.00054   1.93214
   A82        1.91819   0.00010   0.00019   0.00203   0.00222   1.92041
   A83        1.93305  -0.00012   0.00061   0.00023   0.00084   1.93389
   A84        1.89309  -0.00006   0.00024  -0.00029  -0.00006   1.89304
   A85        1.89438   0.00001  -0.00028  -0.00084  -0.00112   1.89326
   A86        1.89141   0.00002  -0.00041  -0.00100  -0.00141   1.88999
   A87        1.84017   0.00023   0.00490   0.00547  -0.01338   1.82679
   A88        1.93302   0.00006  -0.00690  -0.01133  -0.01239   1.92064
   A89        1.92301  -0.00019   0.00866   0.01700   0.03355   1.95656
   A90        1.93820   0.00003  -0.00610  -0.00934  -0.00902   1.92918
   A91        1.94331  -0.00024   0.00500   0.00781   0.01957   1.96287
   A92        1.88660   0.00010  -0.00510  -0.00908  -0.01788   1.86871
   A93        2.08925   0.00009   0.00228   0.00040   0.00249   2.09174
   A94        1.95072  -0.00016  -0.00058   0.00071  -0.00006   1.95065
   A95        2.24289   0.00007  -0.00190  -0.00161  -0.00369   2.23920
   A96        1.89728  -0.00025   0.00156  -0.00335  -0.01889   1.87840
   A97        1.86479   0.00011  -0.00147  -0.00283   0.00182   1.86661
   A98        1.87701   0.00023  -0.00017   0.00467   0.00973   1.88674
   A99        1.95154  -0.00027   0.00674   0.01189   0.02340   1.97494
   A100       1.94846   0.00002  -0.00406  -0.00739  -0.00895   1.93951
   A101       1.92113   0.00017  -0.00266  -0.00304  -0.00727   1.91385
   A102       1.90490  -0.00030   0.00506   0.00517  -0.00127   1.90363
   A103       1.85785   0.00014  -0.00226  -0.00131  -0.00063   1.85722
   A104       1.87115   0.00014   0.00048   0.00101   0.00621   1.87736
   A105       1.95949   0.00015  -0.00362  -0.00524  -0.00641   1.95308
   A106       1.95625  -0.00030   0.00403   0.00493   0.01138   1.96764
   A107       1.90948   0.00020  -0.00371  -0.00453  -0.00932   1.90015
   A108       2.09724   0.00010  -0.00024   0.00026   0.00001   2.09725
   A109       2.09100   0.00001   0.00021   0.00051   0.00072   2.09172
   A110       2.09493  -0.00011   0.00004  -0.00076  -0.00072   2.09421
   A111       2.09791   0.00016  -0.00045   0.00003  -0.00042   2.09748
   A112       2.09465  -0.00010   0.00095   0.00131   0.00226   2.09691
   A113       2.09062  -0.00006  -0.00050  -0.00133  -0.00183   2.08879
   A114       2.12606   0.00027  -0.00085  -0.00058  -0.00142   2.12464
   A115       2.07409  -0.00024   0.00093   0.00067   0.00159   2.07568
   A116       2.08291  -0.00003  -0.00007  -0.00009  -0.00016   2.08275
   A117       2.12681   0.00036  -0.00083  -0.00002  -0.00085   2.12597
   A118       2.07583  -0.00026   0.00175   0.00206   0.00380   2.07963
   A119       2.08044  -0.00010  -0.00091  -0.00203  -0.00293   2.07750
   A120       2.09691   0.00008  -0.00009  -0.00001  -0.00009   2.09682
   A121       2.09082  -0.00002   0.00007   0.00013   0.00019   2.09101
   A122       2.09545  -0.00005   0.00002  -0.00012  -0.00010   2.09535
   A123       2.09661   0.00006   0.00013   0.00035   0.00048   2.09709
   A124       2.09154  -0.00003  -0.00015  -0.00039  -0.00054   2.09100
   A125       2.09502  -0.00002   0.00002   0.00004   0.00006   2.09509
   A126       2.09609   0.00037  -0.00076   0.00119   0.00047   2.09656
   A127       2.09007  -0.00020  -0.00045  -0.00153  -0.00201   2.08806
   A128       2.09702  -0.00017   0.00122   0.00034   0.00153   2.09855
   A129       2.09540   0.00029  -0.00075   0.00072   0.00001   2.09541
   A130       2.09100  -0.00014  -0.00023  -0.00072  -0.00099   2.09001
   A131       2.09677  -0.00016   0.00099   0.00002   0.00098   2.09775
   A132       2.09219   0.00000   0.00009  -0.00009   0.00000   2.09220
   A133       2.09529  -0.00001  -0.00017  -0.00025  -0.00043   2.09486
   A134       2.09570   0.00000   0.00008   0.00034   0.00042   2.09613
   A135       2.10991   0.00041  -0.00051   0.00075   0.00005   2.10996
   A136       2.10899   0.00039  -0.00077   0.00018  -0.00078   2.10821
   A137       2.06397  -0.00081   0.00111  -0.00141  -0.00038   2.06359
    D1       -2.87596  -0.00020  -0.05010  -0.13828  -0.18808  -3.06403
    D2        0.43254  -0.00069  -0.06948  -0.18523  -0.25513   0.17741
    D3       -0.62163  -0.00011  -0.04582  -0.13302  -0.17843  -0.80006
    D4        2.68687  -0.00060  -0.06520  -0.17997  -0.24548   2.44139
    D5        1.38384   0.00009  -0.04598  -0.12975  -0.17536   1.20848
    D6       -1.59085  -0.00040  -0.06536  -0.17670  -0.24241  -1.83326
    D7       -0.34142  -0.00058   0.03255   0.05858   0.09114  -0.25028
    D8        2.76077  -0.00055   0.03269   0.06095   0.09365   2.85442
    D9       -2.56876   0.00100   0.03238   0.07699   0.10934  -2.45942
   D10        0.53343   0.00103   0.03252   0.07937   0.11186   0.64529
   D11        1.70333  -0.00048   0.03187   0.06061   0.09250   1.79583
   D12       -1.47767  -0.00045   0.03201   0.06298   0.09501  -1.38265
   D13        1.23285   0.00058  -0.01452  -0.01133  -0.02571   1.20714
   D14        3.13884   0.00019  -0.00058   0.01520   0.01453  -3.12982
   D15       -0.93363   0.00045  -0.01173  -0.00581  -0.01758  -0.95121
   D16       -2.48129   0.00165   0.15999   0.37257   0.53253  -1.94877
   D17        1.92054   0.00161   0.15615   0.36609   0.52260   2.44314
   D18       -0.22016   0.00074   0.15391   0.35379   0.50736   0.28720
   D19        2.52625  -0.00042  -0.15611  -0.34503  -0.50113   2.02511
   D20       -1.87482  -0.00210  -0.15369  -0.34958  -0.50311  -2.37793
   D21        0.24404  -0.00030  -0.14630  -0.32295  -0.46942  -0.22538
   D22        1.92567   0.00122   0.00589   0.11266   0.11854   2.04422
   D23       -2.26384   0.00266   0.00640   0.12255   0.12891  -2.13494
   D24       -0.12344   0.00115   0.00894   0.12065   0.12965   0.00620
   D25        2.63154   0.00027  -0.01847  -0.04396  -0.05308   2.57846
   D26       -1.65895  -0.00018  -0.00916  -0.03158  -0.05002  -1.70897
   D27        0.49957  -0.00012  -0.01267  -0.03973  -0.05248   0.44709
   D28       -0.07529  -0.00004  -0.01290  -0.03548  -0.04832  -0.12361
   D29        3.04114  -0.00015  -0.02379  -0.05489  -0.07873   2.96241
   D30        0.06315   0.00006   0.05250   0.11095   0.16079   0.22394
   D31        2.17198  -0.00034   0.06054   0.12164   0.17918   2.35115
   D32       -2.04907   0.00004   0.05658   0.11901   0.17664  -1.87242
   D33       -0.11373   0.00011   0.02218   0.05012   0.07234  -0.04139
   D34       -2.23226   0.00001   0.02500   0.05427   0.08107  -2.15119
   D35        2.00878  -0.00035   0.03019   0.05966   0.08913   2.09791
   D36        1.02016   0.00029  -0.02181  -0.09627  -0.11838   0.90177
   D37        3.13149  -0.00013  -0.02866  -0.10428  -0.13327   2.99822
   D38       -1.09878   0.00004  -0.02924  -0.10720  -0.13690  -1.23568
   D39       -2.28212   0.00071  -0.00323  -0.05107  -0.05388  -2.33600
   D40       -0.17078   0.00029  -0.01007  -0.05909  -0.06876  -0.23955
   D41        1.88213   0.00046  -0.01065  -0.06201  -0.07240   1.80973
   D42       -1.99395  -0.00006   0.02844   0.10483   0.13252  -1.86144
   D43        0.13022  -0.00024   0.02794   0.09868   0.12582   0.25604
   D44        2.16069   0.00005   0.02885   0.09792   0.12597   2.28666
   D45        1.29959  -0.00017   0.00872   0.05900   0.06853   1.36812
   D46       -2.85942  -0.00035   0.00822   0.05284   0.06184  -2.79759
   D47       -0.82896  -0.00006   0.00913   0.05208   0.06199  -0.76697
   D48       -1.69730   0.00027   0.09383   0.19494   0.28689  -1.41041
   D49        2.42906  -0.00001   0.09077   0.19345   0.28241   2.71147
   D50        0.37661   0.00007   0.09519   0.19772   0.29102   0.66764
   D51        1.14419  -0.00004  -0.00264  -0.01673  -0.01753   1.12666
   D52       -1.01263  -0.00032  -0.00570  -0.01822  -0.02201  -1.03464
   D53       -3.06508  -0.00024  -0.00127  -0.01396  -0.01340  -3.07848
   D54        2.97896  -0.00021  -0.06236  -0.13827  -0.19879   2.78018
   D55       -0.19056  -0.00033  -0.07442  -0.15978  -0.23228  -0.42284
   D56        0.13697   0.00009   0.03397   0.07313   0.10518   0.24215
   D57       -3.03256  -0.00003   0.02191   0.05162   0.07169  -2.96087
   D58        2.98863  -0.00015  -0.04461  -0.09276  -0.13286   2.85577
   D59       -0.18032  -0.00019  -0.05462  -0.11384  -0.16394  -0.34425
   D60        0.17695   0.00020   0.05374   0.11210   0.16133   0.33827
   D61       -2.99200   0.00015   0.04373   0.09103   0.13025  -2.86175
   D62        1.13307   0.00003  -0.02437   0.07736   0.05294   1.18600
   D63       -2.95587   0.00033  -0.02442   0.07269   0.04826  -2.90762
   D64       -0.93633   0.00006  -0.02325   0.07216   0.04887  -0.88747
   D65       -0.93011  -0.00022  -0.02300   0.06468   0.04168  -0.88843
   D66        1.26414   0.00008  -0.02304   0.06000   0.03700   1.30113
   D67       -2.99951  -0.00019  -0.02188   0.05948   0.03761  -2.96190
   D68       -3.08430   0.00040  -0.02570   0.07641   0.05072  -3.03358
   D69       -0.89005   0.00070  -0.02575   0.07174   0.04604  -0.84402
   D70        1.12949   0.00043  -0.02458   0.07121   0.04665   1.17613
   D71        1.37593  -0.00123  -0.06763  -0.18034  -0.24800   1.12793
   D72       -0.75806  -0.00088  -0.05968  -0.17089  -0.23060  -0.98866
   D73       -2.77886  -0.00091  -0.05799  -0.16270  -0.22073  -2.99958
   D74       -2.83137   0.00009  -0.07356  -0.17517  -0.24871  -3.08008
   D75        1.31782   0.00044  -0.06562  -0.16572  -0.23131   1.08651
   D76       -0.70297   0.00040  -0.06392  -0.15753  -0.22144  -0.92441
   D77       -0.72761  -0.00024  -0.07120  -0.18637  -0.25756  -0.98517
   D78       -2.86161   0.00012  -0.06326  -0.17692  -0.24016  -3.10176
   D79        1.40079   0.00008  -0.06156  -0.16873  -0.23029   1.17050
   D80       -1.26740  -0.00014   0.04256   0.07936   0.12191  -1.14549
   D81        0.87662  -0.00007   0.04599   0.08788   0.13384   1.01046
   D82        2.92762  -0.00038   0.04872   0.08815   0.13685   3.06447
   D83        2.80234   0.00014   0.03574   0.07576   0.11151   2.91386
   D84       -1.33683   0.00021   0.03916   0.08428   0.12345  -1.21338
   D85        0.71417  -0.00010   0.04189   0.08455   0.12645   0.84063
   D86        0.78150   0.00018   0.03507   0.07695   0.11203   0.89353
   D87        2.92552   0.00024   0.03849   0.08547   0.12397   3.04949
   D88       -1.30667  -0.00006   0.04122   0.08574   0.12697  -1.17970
   D89        1.41046  -0.00095   0.00626   0.04346   0.04974   1.46020
   D90       -2.74889  -0.00064   0.00530   0.04552   0.05084  -2.69805
   D91       -0.68094  -0.00066   0.00732   0.04888   0.05623  -0.62472
   D92       -0.71687  -0.00022   0.00417   0.04761   0.05176  -0.66511
   D93        1.40697   0.00010   0.00320   0.04967   0.05285   1.45982
   D94       -2.80827   0.00008   0.00522   0.05303   0.05824  -2.75003
   D95       -2.74822   0.00001   0.00185   0.05115   0.05299  -2.69523
   D96       -0.62437   0.00033   0.00089   0.05321   0.05408  -0.57030
   D97        1.44357   0.00031   0.00291   0.05657   0.05947   1.50304
   D98       -1.24985   0.00003   0.08810   0.17882   0.26693  -0.98292
   D99        1.90187   0.00013   0.08798   0.18552   0.27351   2.17539
   D100       2.88134  -0.00012   0.08637   0.17444   0.26078  -3.14106
   D101      -0.25012  -0.00002   0.08625   0.18115   0.26737   0.01724
   D102       0.82660   0.00007   0.08372   0.17112   0.25485   1.08146
   D103      -2.30486   0.00017   0.08360   0.17782   0.26144  -2.04342
   D104      -1.01333   0.00009  -0.01013   0.00999  -0.00015  -1.01347
   D105      -3.10704   0.00018  -0.01228   0.00678  -0.00550  -3.11254
   D106       1.08164   0.00014  -0.01176   0.00606  -0.00569   1.07595
   D107      -3.12296  -0.00010  -0.01006   0.00644  -0.00362  -3.12658
   D108       1.06651  -0.00001  -0.01221   0.00324  -0.00897   1.05754
   D109      -1.02799  -0.00006  -0.01169   0.00252  -0.00916  -1.03716
   D110       1.08461  -0.00010  -0.00974   0.00745  -0.00229   1.08232
   D111      -1.00911  -0.00001  -0.01189   0.00425  -0.00764  -1.01675
   D112      -3.10361  -0.00005  -0.01137   0.00353  -0.00784  -3.11145
   D113       1.10714  -0.00008   0.01906   0.03068   0.04974   1.15688
   D114      -3.08480  -0.00006   0.01925   0.03150   0.05076  -3.03404
   D115      -0.99542  -0.00005   0.01924   0.03171   0.05096  -0.94446
   D116      -3.04894   0.00004   0.01911   0.03128   0.05039  -2.99855
   D117      -0.95769   0.00006   0.01930   0.03210   0.05140  -0.90629
   D118       1.13169   0.00007   0.01929   0.03231   0.05160   1.18329
   D119      -0.97052  -0.00007   0.01719   0.02737   0.04456  -0.92596
   D120       1.12073  -0.00005   0.01738   0.02819   0.04557   1.16630
   D121      -3.07308  -0.00004   0.01737   0.02840   0.04577  -3.02731
   D122      -3.13066   0.00005   0.00010   0.00379   0.00389  -3.12677
   D123       0.01683   0.00003  -0.00066   0.00179   0.00113   0.01795
   D124       0.00092  -0.00004   0.00021  -0.00284  -0.00262  -0.00171
   D125      -3.13478  -0.00006  -0.00055  -0.00484  -0.00538  -3.14017
   D126       3.13028  -0.00005  -0.00013  -0.00408  -0.00421   3.12607
   D127      -0.01497  -0.00006   0.00027  -0.00408  -0.00381  -0.01878
   D128      -0.00122   0.00004  -0.00024   0.00259   0.00235   0.00113
   D129       3.13672   0.00004   0.00016   0.00259   0.00275   3.13947
   D130       1.96930  -0.00002   0.11765   0.25008   0.36609   2.33539
   D131      -0.12869  -0.00023   0.12575   0.26410   0.39098   0.26230
   D132      -2.21517  -0.00028   0.13085   0.27167   0.39984  -1.81533
   D133      -0.07560   0.00027   0.11292   0.24378   0.35479   0.27919
   D134      -2.17359   0.00006   0.12102   0.25780   0.37968  -1.79391
   D135       2.02311   0.00001   0.12612   0.26537   0.38854   2.41165
   D136      -2.20806   0.00027   0.11807   0.25190   0.37137  -1.83669
   D137       1.97714   0.00006   0.12617   0.26592   0.39626   2.37340
   D138      -0.10934   0.00002   0.13127   0.27349   0.40512   0.29578
   D139      -1.99218  -0.00012  -0.10988  -0.23525  -0.34312  -2.33530
   D140       2.23649   0.00006  -0.11300  -0.23671  -0.34704   1.88945
   D141       0.07553   0.00002  -0.11153  -0.23606  -0.34819  -0.27266
   D142       0.01171  -0.00022  -0.10417  -0.22384  -0.32597  -0.31426
   D143      -2.04281  -0.00004  -0.10729  -0.22529  -0.32990  -2.37270
   D144       2.07942  -0.00008  -0.10582  -0.22464  -0.33104   1.74838
   D145       2.15064  -0.00015  -0.11078  -0.23222  -0.34423   1.80640
   D146       0.09612   0.00002  -0.11390  -0.23368  -0.34816  -0.25204
   D147      -2.06484  -0.00001  -0.11243  -0.23303  -0.34930  -2.41414
   D148       3.10715   0.00007  -0.00166  -0.00107  -0.00274   3.10441
   D149      -0.01712   0.00006  -0.00212  -0.00107  -0.00319  -0.02031
   D150       0.00376   0.00001  -0.00176  -0.00346  -0.00522  -0.00146
   D151      -3.12051   0.00000  -0.00222  -0.00346  -0.00567  -3.12618
   D152      -3.10615  -0.00005   0.00170   0.00134   0.00304  -3.10311
   D153       0.02005  -0.00007   0.00265   0.00192   0.00457   0.02462
   D154      -0.00277  -0.00001   0.00175   0.00356   0.00531   0.00254
   D155       3.12342  -0.00003   0.00270   0.00414   0.00684   3.13026
   D156       0.11620  -0.00029  -0.08659  -0.18845  -0.27272  -0.15652
   D157       2.17177  -0.00022  -0.08831  -0.18992  -0.27817   1.89360
   D158      -1.95390  -0.00007  -0.09288  -0.19612  -0.28674  -2.24065
   D159       2.21078  -0.00005  -0.09522  -0.20379  -0.29999   1.91079
   D160      -2.01683   0.00002  -0.09693  -0.20526  -0.30544  -2.32227
   D161       0.14067   0.00016  -0.10151  -0.21146  -0.31401  -0.17334
   D162      -1.96912  -0.00007  -0.10244  -0.21638  -0.31573  -2.28485
   D163       0.08646   0.00000  -0.10416  -0.21785  -0.32119  -0.23473
   D164       2.24397   0.00015  -0.10873  -0.22405  -0.32976   1.91421
   D165       0.00019   0.00002  -0.00012   0.00108   0.00096   0.00115
   D166      -3.13833   0.00002  -0.00051   0.00042  -0.00009  -3.13843
   D167       3.13588   0.00004   0.00064   0.00309   0.00373   3.13961
   D168      -0.00265   0.00004   0.00025   0.00243   0.00267   0.00003
   D169       0.00040  -0.00001   0.00018  -0.00058  -0.00040   0.00000
   D170       3.13910  -0.00001   0.00043  -0.00043   0.00001   3.13911
   D171      -3.13754  -0.00001  -0.00022  -0.00059  -0.00081  -3.13835
   D172       0.00116  -0.00001   0.00003  -0.00043  -0.00040   0.00076
   D173      -0.00036   0.00002   0.00158   0.00377   0.00535   0.00498
   D174      -3.14003   0.00002  -0.00163  -0.00135  -0.00299   3.14017
   D175       3.12382   0.00002   0.00205   0.00378   0.00582   3.12964
   D176      -0.01585   0.00002  -0.00117  -0.00135  -0.00251  -0.01836
   D177      -0.00158  -0.00001  -0.00156  -0.00397  -0.00552  -0.00711
   D178       3.13516   0.00001   0.00088   0.00095   0.00182   3.13699
   D179      -3.12774   0.00001  -0.00253  -0.00458  -0.00711  -3.13485
   D180       0.00901   0.00003  -0.00009   0.00033   0.00024   0.00924
   D181      -0.00101   0.00001   0.00007   0.00094   0.00100  -0.00001
   D182      -3.14043   0.00001  -0.00025   0.00000  -0.00025  -3.14069
   D183       3.13751   0.00001   0.00045   0.00161   0.00206   3.13957
   D184      -0.00191   0.00001   0.00014   0.00066   0.00080  -0.00111
   D185       0.00071  -0.00002  -0.00010  -0.00119  -0.00128  -0.00057
   D186       3.14013  -0.00001   0.00022  -0.00024  -0.00003   3.14011
   D187      -3.13798  -0.00001  -0.00034  -0.00135  -0.00169  -3.13967
   D188       0.00144  -0.00001  -0.00003  -0.00040  -0.00043   0.00101
   D189       3.11093  -0.00007  -0.01106  -0.02449  -0.03556   3.07536
   D190      -0.00400  -0.00004  -0.00129  -0.00397  -0.00526  -0.00926
   D191      -0.03260  -0.00007  -0.00784  -0.01934  -0.02718  -0.05978
   D192       3.13566  -0.00004   0.00193   0.00118   0.00312   3.13878
   D193      -3.10999   0.00006   0.01104   0.02456   0.03560  -3.07439
   D194       0.00495   0.00004   0.00128   0.00406   0.00534   0.01029
   D195       0.03647   0.00004   0.00860   0.01963   0.02823   0.06469
   D196      -3.13178   0.00002  -0.00117  -0.00087  -0.00203  -3.13381
         Item               Value     Threshold  Converged?
 Maximum Force            0.006979     0.000450     NO 
 RMS     Force            0.000909     0.000300     NO 
 Maximum Displacement     2.781175     0.001800     NO 
 RMS     Displacement     0.636498     0.001200     NO 
 Predicted change in Energy=-3.764434D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.202614   -1.177324    0.289991
      2         15           0       -0.135146   -1.343883    2.832162
      3          8           0        0.436754   -0.984655    1.375166
      4          8           0        3.623084   -0.530794   -1.076951
      5          8           0        6.985605   -1.114587   -1.853630
      6          8           0       -3.981045   -2.345718    0.159142
      7          8           0       -2.910478   -0.772519    1.609127
      8          8           0       -1.597428   -1.872546    2.502684
      9          8           0        0.736436   -2.596668    3.266829
     10          8           0        3.420818   -0.101063    1.144430
     11          8           0       -0.151214   -0.304410    3.852606
     12          7           0       -1.821656   -1.295111   -0.575542
     13          7           0        1.953447    0.887821   -0.417361
     14          7           0       -6.070791    3.209052   -2.393150
     15          6           0       -0.163237    0.128279    0.742626
     16          6           0        0.928993    1.225416    0.535713
     17          6           0       -0.744727   -0.337762   -0.611708
     18          6           0       -1.671549   -2.402478   -1.501559
     19          6           0        0.227354    2.547411    0.166292
     20          6           0       -0.696947   -3.504968   -1.051042
     21          6           0        1.157497    3.707027    0.256771
     22          6           0        4.851587   -1.213378   -0.790360
     23          6           0       -4.008690    0.077983   -0.484142
     24          6           0       -1.388534   -4.484271   -0.126439
     25          6           0       -0.155724   -4.222779   -2.271519
     26          6           0        4.953484   -2.394356   -1.744798
     27          6           0        2.991415    0.075128   -0.006343
     28          6           0        6.048584   -0.323266   -1.123571
     29          6           0        6.377029   -2.338710   -2.275448
     30          6           0        1.831022    3.970069    1.457211
     31          6           0        1.351845    4.550955   -0.840577
     32          6           0       -5.070959   -0.186405   -1.357361
     33          6           0       -3.670795    1.415720   -0.244614
     34          6           0        2.688645    5.063334    1.553490
     35          6           0        2.211045    5.645294   -0.740060
     36          6           0       -5.777922    0.831638   -1.972693
     37          6           0       -4.355886    2.458613   -0.840912
     38          6           0        2.880022    5.902651    0.455091
     39          6           0       -5.430520    2.187791   -1.731428
     40          1           0       -0.955283    0.566504    1.418981
     41          1           0        1.446095    1.383193    1.535657
     42          1           0        0.118234   -0.793327   -1.184972
     43          1           0       -1.083696    0.587562   -1.169205
     44          1           0       -2.683310   -2.878106   -1.667393
     45          1           0       -1.326606   -1.988726   -2.495924
     46          1           0       -0.222245    2.484398   -0.858475
     47          1           0       -0.606614    2.704334    0.900337
     48          1           0        0.167949   -3.038461   -0.494690
     49          1           0        1.656606    0.773858   -1.358732
     50          1           0        4.868707   -1.540922    0.285894
     51          1           0       -1.801684   -3.953625    0.766481
     52          1           0       -0.668012   -5.263359    0.219846
     53          1           0       -2.232836   -4.990212   -0.652838
     54          1           0        0.480635   -3.537874   -2.882550
     55          1           0        0.465243   -5.096356   -1.957500
     56          1           0       -0.989307   -4.597912   -2.913200
     57          1           0        4.215538   -2.276431   -2.583363
     58          1           0        4.724245   -3.362003   -1.240809
     59          1           0        6.580295    0.056982   -0.215676
     60          1           0        5.742248    0.540976   -1.771490
     61          1           0        7.011088   -3.167379   -1.861179
     62          1           0        6.423648   -2.371468   -3.394020
     63          1           0        1.683249    3.308186    2.325062
     64          1           0        0.830291    4.353412   -1.788379
     65          1           0       -5.359752   -1.236831   -1.545535
     66          1           0       -2.842638    1.645679    0.449642
     67          1           0        3.216648    5.262594    2.497704
     68          1           0        2.361224    6.303796   -1.607786
     69          1           0       -6.605698    0.584559   -2.653746
     70          1           0       -4.064470    3.497193   -0.625231
     71          1           0        3.558179    6.764743    0.532886
     72          1           0       -2.313988   -1.308234    2.802112
     73          1           0        1.290465   -2.441684    4.033447
     74          1           0       -5.972579    4.118863   -2.016611
     75          1           0       -6.948303    2.999211   -2.799594
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0944806      0.0610558      0.0482113
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2715.5994043551 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.616876219180     A.U. after   15 cycles
             Convg  =    0.8208D-08             -V/T =  0.9988
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.006979965   -0.002538414   -0.012243026
      2       15           0.010615017    0.013126558    0.014260749
      3        8          -0.000670320   -0.007880413   -0.003159089
      4        8          -0.000975151    0.000100619   -0.001845776
      5        8          -0.002271741   -0.001410158   -0.001049451
      6        8          -0.000072525    0.000728946    0.000578361
      7        8           0.088152666   -0.105148443   -0.041888170
      8        8          -0.093035130    0.085599399    0.008782348
      9        8          -0.002912956    0.001812176   -0.000565778
     10        8          -0.000425513   -0.000488154   -0.001499904
     11        8          -0.005235557   -0.004143375   -0.002787419
     12        7          -0.002489644    0.000533237   -0.003644546
     13        7           0.002272636   -0.001745485   -0.001578882
     14        7           0.001919148   -0.003109278   -0.000197975
     15        6          -0.001627400    0.004379102   -0.000400042
     16        6           0.004930133   -0.004419962    0.003117519
     17        6           0.002923015   -0.000039237   -0.000740611
     18        6          -0.001959270   -0.001003860    0.001124282
     19        6          -0.002565262   -0.001043599    0.000907418
     20        6          -0.001563299    0.000729810   -0.000568106
     21        6           0.000816677    0.000983436    0.000441674
     22        6           0.003607770    0.001024494    0.010667042
     23        6          -0.003847615    0.003526946    0.003517619
     24        6          -0.000063265   -0.000963466   -0.000086477
     25        6           0.000161297   -0.000765965    0.000429136
     26        6           0.006018193    0.001964525   -0.008137255
     27        6          -0.007358028    0.005275663    0.002943252
     28        6          -0.003329306   -0.006408224   -0.000775132
     29        6          -0.002702052    0.005765113   -0.002949042
     30        6           0.000055165   -0.001074867   -0.000109976
     31        6          -0.000278571   -0.000377616   -0.000238404
     32        6           0.001889846   -0.000862501   -0.001049841
     33        6           0.000747360   -0.002811333   -0.000058655
     34        6          -0.000080014   -0.000111784    0.000025652
     35        6           0.000338646    0.000072818   -0.000188592
     36        6          -0.000799407    0.000690161    0.000133809
     37        6          -0.000573153    0.000845026    0.000171518
     38        6          -0.000217975   -0.000068616    0.000302056
     39        6          -0.002953561    0.005196353    0.000551032
     40        1           0.001704577    0.001084782   -0.001013493
     41        1           0.000621668    0.002116040   -0.000711141
     42        1           0.002551871    0.000417892    0.000014638
     43        1           0.000947937    0.001434557    0.001150172
     44        1           0.000137482   -0.000641382    0.000141197
     45        1          -0.000031629    0.001294287    0.000719090
     46        1           0.000000764   -0.000225566   -0.000319861
     47        1           0.001704223   -0.000005479    0.000830836
     48        1           0.000827476    0.000037175   -0.000741687
     49        1           0.000480173   -0.001499895   -0.003037428
     50        1          -0.000150619   -0.000212145   -0.000699674
     51        1          -0.000140953   -0.000199530    0.000411435
     52        1          -0.000178024   -0.000152220    0.000235974
     53        1           0.000521438    0.000457439   -0.000178920
     54        1           0.000209709   -0.000007525    0.000225990
     55        1          -0.000105696   -0.000195928    0.000197069
     56        1           0.000074558    0.000006291    0.000301354
     57        1          -0.000840436    0.000401987    0.000862012
     58        1          -0.001765784    0.000471684    0.001392903
     59        1           0.000050420    0.001468084   -0.000007936
     60        1          -0.000196455    0.000523617    0.000267576
     61        1           0.000180134   -0.000445622    0.000143384
     62        1           0.000537562   -0.001342428    0.000591267
     63        1          -0.000335315   -0.000858040    0.000607652
     64        1           0.000158407    0.000126432   -0.000057470
     65        1           0.000248656    0.000558875   -0.000097300
     66        1          -0.000202427    0.000188013    0.000406120
     67        1          -0.000073785   -0.000010556    0.000048518
     68        1           0.000008992   -0.000107457   -0.000112296
     69        1           0.000154821   -0.000132996    0.000135878
     70        1           0.000155378   -0.000125175    0.000030117
     71        1          -0.000079397   -0.000027738   -0.000015663
     72        1          -0.003253358    0.012836025    0.038228137
     73        1           0.000878971    0.000428008   -0.001263312
     74        1          -0.000862440   -0.002957532    0.000712018
     75        1           0.002640284   -0.000643603   -0.001588478
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.105148443 RMS     0.013312353

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.590626964 RMS     0.047879330
 Search for a local minimum.
 Step number  13 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   13   12
 DE=  6.27D-02 DEPred=-3.76D-03 R=-1.67D+01
 Trust test=-1.67D+01 RLast= 2.64D+00 DXMaxT set to 1.32D+00
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.50983.
 Iteration  1 RMS(Cart)=  0.32239616 RMS(Int)=  0.01452345
 Iteration  2 RMS(Cart)=  0.02986759 RMS(Int)=  0.00077986
 Iteration  3 RMS(Cart)=  0.00042915 RMS(Int)=  0.00069979
 Iteration  4 RMS(Cart)=  0.00000052 RMS(Int)=  0.00069979
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66459   0.00039  -0.00015   0.00000  -0.00015   2.66445
    R2        2.66534  -0.06659   0.00360   0.00000   0.00360   2.66894
    R3        3.08788   0.04021   0.00086   0.00000   0.00086   3.08874
    R4        3.17611  -0.00153  -0.00346   0.00000  -0.00346   3.17265
    R5        3.03473   0.06855  -0.00546   0.00000  -0.00546   3.02928
    R6        3.00360  -0.08184   0.00278   0.00000   0.00278   3.00638
    R7        2.99869   0.00290   0.00265   0.00000   0.00265   3.00134
    R8        2.75282   0.00099  -0.00224   0.00000  -0.00224   2.75058
    R9        2.67162   0.13770  -0.00040   0.00000  -0.00040   2.67122
   R10        2.71047   0.00175   0.00164   0.00000   0.00164   2.71212
   R11        2.61326   0.00249   0.00046   0.00000   0.00046   2.61372
   R12        2.69721   0.00287   0.00070   0.00000  -0.00016   2.69705
   R13        2.70355   0.00334  -0.00088   0.00000  -0.00221   2.70133
   R14        1.81410   0.01136  -0.00375   0.00000  -0.00375   1.81036
   R15        1.81125  -0.00148  -0.00253   0.00000  -0.00253   1.80873
   R16        2.34487  -0.00120   0.00030   0.00000   0.00030   2.34516
   R17        2.72383   0.01103  -0.01020   0.00000  -0.01020   2.71363
   R18        2.74258  -0.00281  -0.00761   0.00000  -0.00761   2.73497
   R19        2.72004   0.00826  -0.00117   0.00000  -0.00117   2.71887
   R20        2.60945   0.01148  -0.00468   0.00000  -0.00468   2.60477
   R21        1.87767   0.00309  -0.00191   0.00000  -0.00191   1.87576
   R22        2.59849   0.00768  -0.00620   0.00000  -0.00620   2.59229
   R23        1.86995   0.00299  -0.00183   0.00000  -0.00183   1.86812
   R24        1.87002   0.00297  -0.00187   0.00000  -0.00187   1.86815
   R25        2.95154   0.00245   0.00076   0.00000   0.00076   2.95229
   R26        2.92117   0.08853  -0.00328   0.00000  -0.00328   2.91789
   R27        2.13533  -0.00021  -0.00048   0.00000  -0.00048   2.13485
   R28        2.91315   0.00238   0.00164   0.00000   0.00164   2.91479
   R29        2.14813  -0.00071  -0.00121   0.00000  -0.00121   2.14692
   R30        2.13871  -0.00142  -0.00122   0.00000  -0.00122   2.13749
   R31        2.13959  -0.00141  -0.00169   0.00000  -0.00169   2.13790
   R32        2.90815  -0.00072  -0.00394   0.00000  -0.00394   2.90421
   R33        2.13579  -0.00006   0.00029   0.00000   0.00029   2.13608
   R34        2.13709  -0.00125  -0.00120   0.00000  -0.00120   2.13590
   R35        2.81440   0.00082  -0.00206   0.00000  -0.00206   2.81234
   R36        2.11806   0.00031   0.00103   0.00000   0.00103   2.11909
   R37        2.12033   0.00170   0.00198   0.00000   0.00198   2.12230
   R38        2.86106  -0.00034  -0.00072   0.00000  -0.00072   2.86034
   R39        2.86450  -0.00144  -0.00208   0.00000  -0.00208   2.86242
   R40        2.13397  -0.00105  -0.00107   0.00000  -0.00107   2.13290
   R41        2.64824   0.00092  -0.00075   0.00000  -0.00075   2.64749
   R42        2.64167   0.00063   0.00058   0.00000   0.00058   2.64225
   R43        2.87589   0.00774   0.00609   0.00000   0.00742   2.88331
   R44        2.88833   0.00578   0.00466   0.00000   0.00541   2.89374
   R45        2.12617  -0.00069  -0.00221   0.00000  -0.00221   2.12396
   R46        2.64618   0.00222   0.00103   0.00000   0.00104   2.64721
   R47        2.64635   0.00214   0.00127   0.00000   0.00127   2.64762
   R48        2.11243   0.00042   0.00033   0.00000   0.00033   2.11275
   R49        2.10943  -0.00001   0.00013   0.00000   0.00013   2.10956
   R50        2.10933   0.00065  -0.00055   0.00000  -0.00055   2.10877
   R51        2.11058  -0.00023  -0.00018   0.00000  -0.00018   2.11041
   R52        2.11053  -0.00012  -0.00016   0.00000  -0.00016   2.11037
   R53        2.11053  -0.00008  -0.00014   0.00000  -0.00014   2.11039
   R54        2.87286   0.00334   0.00263   0.00000   0.00259   2.87545
   R55        2.12261  -0.00126  -0.00373   0.00000  -0.00373   2.11888
   R56        2.10677   0.00040   0.00142   0.00000   0.00142   2.10818
   R57        2.11411  -0.00019   0.00075   0.00000   0.00075   2.11487
   R58        2.12168  -0.00062  -0.00217   0.00000  -0.00217   2.11951
   R59        2.12150  -0.00046  -0.00198   0.00000  -0.00198   2.11952
   R60        2.11654  -0.00027   0.00035   0.00000   0.00035   2.11689
   R61        2.63209   0.00039   0.00050   0.00000   0.00050   2.63259
   R62        2.08135  -0.00026  -0.00022   0.00000  -0.00022   2.08113
   R63        2.63609  -0.00013  -0.00044   0.00000  -0.00044   2.63565
   R64        2.07816   0.00013   0.00004   0.00000   0.00004   2.07820
   R65        2.61496   0.00011  -0.00110   0.00000  -0.00110   2.61386
   R66        2.08916   0.00061   0.00000   0.00000   0.00000   2.08916
   R67        2.61340  -0.00004  -0.00087   0.00000  -0.00087   2.61253
   R68        2.08788   0.00039   0.00084   0.00000   0.00084   2.08873
   R69        2.63721  -0.00014  -0.00021   0.00000  -0.00021   2.63700
   R70        2.07873   0.00008   0.00001   0.00000   0.00001   2.07874
   R71        2.63354   0.00008   0.00064   0.00000   0.00064   2.63418
   R72        2.07795   0.00015   0.00008   0.00000   0.00008   2.07803
   R73        2.68451   0.00047   0.00042   0.00000   0.00042   2.68492
   R74        2.07878   0.00006  -0.00024   0.00000  -0.00024   2.07854
   R75        2.68660   0.00046  -0.00001   0.00000  -0.00001   2.68659
   R76        2.07878   0.00005  -0.00024   0.00000  -0.00024   2.07853
   R77        2.07797   0.00007   0.00005   0.00000   0.00005   2.07802
    A1        2.02523   0.01342   0.00385   0.00000   0.00389   2.02913
    A2        1.93657   0.00115  -0.00391   0.00000  -0.00390   1.93268
    A3        1.88743   0.00371   0.00591   0.00000   0.00592   1.89335
    A4        1.91883   0.10233  -0.00895   0.00000  -0.00894   1.90989
    A5        1.89205  -0.08241   0.00074   0.00000   0.00075   1.89280
    A6        1.78768  -0.05195   0.00256   0.00000   0.00256   1.79023
    A7        1.78643   0.16480   0.00780   0.00000   0.00781   1.79424
    A8        1.80238  -0.06854  -0.00087   0.00000  -0.00087   1.80151
    A9        2.07129  -0.02301   0.00911   0.00000   0.00914   2.08042
   A10        1.87497  -0.10625  -0.02117   0.00000  -0.02115   1.85382
   A11        1.95239   0.01755  -0.00623   0.00000  -0.00618   1.94621
   A12        1.95792   0.00958   0.00808   0.00000   0.00818   1.96610
   A13        2.01627   0.59063   0.00609   0.00000   0.00609   2.02236
   A14        2.03204   0.00308  -0.00368   0.00000  -0.00368   2.02836
   A15        1.92402   0.00121   0.00343   0.00000   0.00574   1.92976
   A16        2.01146  -0.01968   0.01048   0.00000   0.01048   2.02194
   A17        1.99207   0.00110   0.01016   0.00000   0.01016   2.00222
   A18        2.21036   0.02070  -0.01856   0.00000  -0.01844   2.19192
   A19        2.07189  -0.02307   0.00689   0.00000   0.00706   2.07895
   A20        1.99709  -0.00121   0.00800   0.00000   0.00818   2.00526
   A21        2.06683   0.00269   0.02117   0.00000   0.02478   2.09161
   A22        2.02817  -0.00086   0.02109   0.00000   0.02487   2.05304
   A23        2.02535  -0.00072   0.02100   0.00000   0.02485   2.05020
   A24        2.04152   0.00090   0.02085   0.00000   0.02412   2.06564
   A25        2.04100   0.00091   0.02100   0.00000   0.02427   2.06526
   A26        2.02558  -0.00070   0.02326   0.00000   0.02693   2.05251
   A27        1.89175  -0.12878   0.00491   0.00000   0.00493   1.89667
   A28        1.89052   0.10524  -0.00511   0.00000  -0.00511   1.88541
   A29        1.91237   0.05636  -0.00307   0.00000  -0.00306   1.90931
   A30        1.93774  -0.09134  -0.00428   0.00000  -0.00428   1.93346
   A31        1.87239   0.00941   0.00382   0.00000   0.00382   1.87622
   A32        1.95807   0.04244   0.00384   0.00000   0.00384   1.96191
   A33        2.00499   0.00238  -0.00673   0.00000  -0.00674   1.99825
   A34        1.94593   0.00082   0.00660   0.00000   0.00661   1.95254
   A35        1.86633  -0.00153   0.00108   0.00000   0.00109   1.86742
   A36        1.89215  -0.00255  -0.00175   0.00000  -0.00176   1.89039
   A37        1.87452  -0.00073   0.00095   0.00000   0.00095   1.87547
   A38        1.87425   0.00160   0.00007   0.00000   0.00008   1.87433
   A39        2.04802   0.27835  -0.00317   0.00000  -0.00315   2.04487
   A40        1.89131   0.01097   0.00619   0.00000   0.00618   1.89749
   A41        1.90867  -0.17522  -0.00887   0.00000  -0.00885   1.89982
   A42        1.85283  -0.17633   0.00368   0.00000   0.00368   1.85652
   A43        1.87300   0.01764   0.00007   0.00000   0.00011   1.87311
   A44        1.88372   0.03319   0.00279   0.00000   0.00278   1.88650
   A45        2.01013  -0.00181   0.00624   0.00000   0.00624   2.01637
   A46        1.89878  -0.00038  -0.00317   0.00000  -0.00316   1.89561
   A47        1.88958   0.00158  -0.00174   0.00000  -0.00174   1.88784
   A48        1.88430   0.00143   0.00119   0.00000   0.00119   1.88549
   A49        1.90322  -0.00052  -0.00483   0.00000  -0.00483   1.89839
   A50        1.87339  -0.00024   0.00215   0.00000   0.00216   1.87555
   A51        1.94862   0.00596  -0.00236   0.00000  -0.00235   1.94628
   A52        1.93206  -0.00243   0.00110   0.00000   0.00111   1.93318
   A53        1.87702  -0.00078   0.00322   0.00000   0.00322   1.88024
   A54        1.92820  -0.00219  -0.00404   0.00000  -0.00404   1.92416
   A55        1.89185  -0.00122   0.00569   0.00000   0.00569   1.89754
   A56        1.88374   0.00056  -0.00337   0.00000  -0.00337   1.88037
   A57        1.93145  -0.00035   0.00059   0.00000   0.00059   1.93203
   A58        1.90674  -0.00032  -0.00183   0.00000  -0.00183   1.90491
   A59        1.91062   0.00007  -0.00085   0.00000  -0.00084   1.90978
   A60        1.92677   0.00083   0.00022   0.00000   0.00022   1.92699
   A61        1.89251  -0.00014   0.00281   0.00000   0.00281   1.89533
   A62        1.89530  -0.00009  -0.00096   0.00000  -0.00096   1.89435
   A63        2.09249   0.00407  -0.00007   0.00000  -0.00007   2.09243
   A64        2.10505  -0.00302   0.00012   0.00000   0.00012   2.10517
   A65        2.08552  -0.00106  -0.00001   0.00000  -0.00001   2.08551
   A66        1.87689   0.00038  -0.00779   0.00000  -0.00933   1.86756
   A67        1.92844  -0.00006  -0.00341   0.00000  -0.00473   1.92370
   A68        1.92059   0.00037  -0.00013   0.00000   0.00081   1.92140
   A69        1.83668  -0.00160   0.00373   0.00000   0.00853   1.84521
   A70        1.95302   0.00037   0.00431   0.00000   0.00293   1.95595
   A71        1.94568   0.00047   0.00290   0.00000   0.00150   1.94718
   A72        2.10602  -0.00036   0.00298   0.00000   0.00298   2.10900
   A73        2.11644   0.00174  -0.00193   0.00000  -0.00193   2.11451
   A74        2.06016  -0.00138  -0.00109   0.00000  -0.00109   2.05907
   A75        1.92793  -0.00029   0.00007   0.00000   0.00007   1.92800
   A76        1.92415  -0.00017  -0.00046   0.00000  -0.00046   1.92369
   A77        1.92912   0.00052   0.00060   0.00000   0.00060   1.92972
   A78        1.89872  -0.00002  -0.00199   0.00000  -0.00198   1.89674
   A79        1.88842   0.00004   0.00192   0.00000   0.00192   1.89034
   A80        1.89461  -0.00007  -0.00015   0.00000  -0.00015   1.89446
   A81        1.93214  -0.00016   0.00028   0.00000   0.00028   1.93242
   A82        1.92041  -0.00019  -0.00113   0.00000  -0.00113   1.91928
   A83        1.93389  -0.00032  -0.00043   0.00000  -0.00043   1.93346
   A84        1.89304   0.00017   0.00003   0.00000   0.00003   1.89307
   A85        1.89326   0.00024   0.00057   0.00000   0.00057   1.89383
   A86        1.88999   0.00028   0.00072   0.00000   0.00072   1.89071
   A87        1.82679   0.00038   0.00682   0.00000   0.01201   1.83880
   A88        1.92064   0.00004   0.00631   0.00000   0.00502   1.92565
   A89        1.95656  -0.00071  -0.01710   0.00000  -0.01882   1.93773
   A90        1.92918   0.00009   0.00460   0.00000   0.00313   1.93231
   A91        1.96287  -0.00048  -0.00998   0.00000  -0.01142   1.95145
   A92        1.86871   0.00067   0.00912   0.00000   0.00994   1.87865
   A93        2.09174  -0.00117  -0.00127   0.00000  -0.00123   2.09051
   A94        1.95065   0.00044   0.00003   0.00000   0.00007   1.95072
   A95        2.23920   0.00072   0.00188   0.00000   0.00192   2.24112
   A96        1.87840   0.00014   0.00963   0.00000   0.01339   1.89179
   A97        1.86661  -0.00007  -0.00093   0.00000  -0.00221   1.86440
   A98        1.88674  -0.00011  -0.00496   0.00000  -0.00618   1.88056
   A99        1.97494  -0.00072  -0.01193   0.00000  -0.01296   1.96198
   A100       1.93951   0.00019   0.00456   0.00000   0.00398   1.94349
   A101       1.91385   0.00055   0.00371   0.00000   0.00407   1.91792
   A102       1.90363  -0.00022   0.00065   0.00000   0.00315   1.90679
   A103       1.85722   0.00010   0.00032   0.00000  -0.00036   1.85686
   A104       1.87736  -0.00017  -0.00316   0.00000  -0.00417   1.87319
   A105       1.95308   0.00033   0.00327   0.00000   0.00272   1.95580
   A106       1.96764  -0.00064  -0.00580   0.00000  -0.00632   1.96132
   A107       1.90015   0.00062   0.00475   0.00000   0.00499   1.90515
   A108       2.09725   0.00021  -0.00001   0.00000  -0.00001   2.09725
   A109       2.09172   0.00081  -0.00037   0.00000  -0.00037   2.09136
   A110       2.09421  -0.00102   0.00037   0.00000   0.00037   2.09457
   A111       2.09748   0.00075   0.00022   0.00000   0.00022   2.09770
   A112       2.09691  -0.00054  -0.00115   0.00000  -0.00115   2.09576
   A113       2.08879  -0.00021   0.00093   0.00000   0.00094   2.08972
   A114       2.12464   0.00016   0.00073   0.00000   0.00072   2.12536
   A115       2.07568  -0.00014  -0.00081   0.00000  -0.00081   2.07487
   A116       2.08275  -0.00002   0.00008   0.00000   0.00008   2.08283
   A117       2.12597   0.00052   0.00043   0.00000   0.00043   2.12640
   A118       2.07963  -0.00043  -0.00194   0.00000  -0.00194   2.07769
   A119       2.07750  -0.00009   0.00150   0.00000   0.00150   2.07900
   A120       2.09682   0.00029   0.00005   0.00000   0.00005   2.09687
   A121       2.09101  -0.00012  -0.00010   0.00000  -0.00010   2.09091
   A122       2.09535  -0.00018   0.00005   0.00000   0.00005   2.09540
   A123       2.09709   0.00000  -0.00024   0.00000  -0.00024   2.09685
   A124       2.09100  -0.00003   0.00028   0.00000   0.00028   2.09128
   A125       2.09509   0.00003  -0.00003   0.00000  -0.00003   2.09506
   A126       2.09656   0.00078  -0.00024   0.00000  -0.00025   2.09631
   A127       2.08806  -0.00024   0.00102   0.00000   0.00103   2.08909
   A128       2.09855  -0.00054  -0.00078   0.00000  -0.00077   2.09778
   A129       2.09541   0.00051  -0.00001   0.00000  -0.00001   2.09540
   A130       2.09001  -0.00008   0.00050   0.00000   0.00051   2.09052
   A131       2.09775  -0.00043  -0.00050   0.00000  -0.00049   2.09726
   A132       2.09220  -0.00020   0.00000   0.00000   0.00000   2.09220
   A133       2.09486   0.00010   0.00022   0.00000   0.00022   2.09508
   A134       2.09613   0.00010  -0.00022   0.00000  -0.00022   2.09591
   A135       2.10996   0.00030  -0.00003   0.00000   0.00002   2.10998
   A136       2.10821   0.00028   0.00040   0.00000   0.00044   2.10865
   A137       2.06359  -0.00058   0.00020   0.00000   0.00021   2.06380
    D1       -3.06403  -0.02039   0.09589   0.00000   0.09582  -2.96821
    D2        0.17741   0.02613   0.13007   0.00000   0.13017   0.30758
    D3       -0.80006   0.08017   0.09097   0.00000   0.09088  -0.70918
    D4        2.44139   0.12670   0.12515   0.00000   0.12522   2.56662
    D5        1.20848   0.00223   0.08940   0.00000   0.08932   1.29780
    D6       -1.83326   0.04875   0.12359   0.00000   0.12367  -1.70959
    D7       -0.25028  -0.00437  -0.04647   0.00000  -0.04647  -0.29675
    D8        2.85442  -0.00446  -0.04775   0.00000  -0.04775   2.80668
    D9       -2.45942   0.03052  -0.05575   0.00000  -0.05574  -2.51516
   D10        0.64529   0.03043  -0.05703   0.00000  -0.05702   0.58826
   D11        1.79583  -0.02656  -0.04716   0.00000  -0.04716   1.74866
   D12       -1.38265  -0.02664  -0.04844   0.00000  -0.04844  -1.43110
   D13        1.20714   0.15717   0.01311   0.00000   0.01308   1.22022
   D14       -3.12982   0.07606  -0.00741   0.00000  -0.00739  -3.13721
   D15       -0.95121   0.01644   0.00896   0.00000   0.00897  -0.94223
   D16       -1.94877  -0.06672  -0.27150   0.00000  -0.27149  -2.22026
   D17        2.44314  -0.02220  -0.26644   0.00000  -0.26653   2.17662
   D18        0.28720   0.02775  -0.25867   0.00000  -0.25859   0.02861
   D19        2.02511  -0.06304   0.25549   0.00000   0.25549   2.28061
   D20       -2.37793   0.05423   0.25650   0.00000   0.25647  -2.12146
   D21       -0.22538   0.00869   0.23932   0.00000   0.23936   0.01398
   D22        2.04422  -0.04540  -0.06044   0.00000  -0.06044   1.98378
   D23       -2.13494  -0.16889  -0.06572   0.00000  -0.06571  -2.20065
   D24        0.00620  -0.01487  -0.06610   0.00000  -0.06611  -0.05991
   D25        2.57846   0.00094   0.02706   0.00000   0.02500   2.60345
   D26       -1.70897  -0.00078   0.02550   0.00000   0.02755  -1.68142
   D27        0.44709   0.00003   0.02675   0.00000   0.02677   0.47387
   D28       -0.12361   0.00023   0.02464   0.00000   0.02463  -0.09898
   D29        2.96241   0.00002   0.04014   0.00000   0.04015   3.00256
   D30        0.22394   0.00005  -0.08197   0.00000  -0.08146   0.14248
   D31        2.35115  -0.00075  -0.09135   0.00000  -0.09068   2.26047
   D32       -1.87242  -0.00020  -0.09006   0.00000  -0.09028  -1.96270
   D33       -0.04139   0.00039  -0.03688   0.00000  -0.03693  -0.07833
   D34       -2.15119   0.00006  -0.04133   0.00000  -0.04172  -2.19291
   D35        2.09791  -0.00062  -0.04544   0.00000  -0.04528   2.05264
   D36        0.90177   0.17538   0.06035   0.00000   0.06042   0.96220
   D37        2.99822   0.14211   0.06794   0.00000   0.06802   3.06624
   D38       -1.23568   0.09062   0.06980   0.00000   0.06990  -1.16578
   D39       -2.33600   0.12941   0.02747   0.00000   0.02737  -2.30862
   D40       -0.23955   0.09614   0.03506   0.00000   0.03497  -0.20458
   D41        1.80973   0.04465   0.03691   0.00000   0.03685   1.84658
   D42       -1.86144  -0.02033  -0.06756   0.00000  -0.06739  -1.92883
   D43        0.25604  -0.01999  -0.06415   0.00000  -0.06397   0.19207
   D44        2.28666  -0.01962  -0.06422   0.00000  -0.06405   2.22260
   D45        1.36812   0.01922  -0.03494   0.00000  -0.03511   1.33301
   D46       -2.79759   0.01956  -0.03153   0.00000  -0.03169  -2.82928
   D47       -0.76697   0.01992  -0.03160   0.00000  -0.03177  -0.79875
   D48       -1.41041  -0.00147  -0.14626   0.00000  -0.14596  -1.55637
   D49        2.71147  -0.00057  -0.14398   0.00000  -0.14369   2.56778
   D50        0.66764  -0.00203  -0.14837   0.00000  -0.14807   0.51957
   D51        1.12666   0.00009   0.00894   0.00000   0.00864   1.13531
   D52       -1.03464   0.00100   0.01122   0.00000   0.01091  -1.02373
   D53       -3.07848  -0.00046   0.00683   0.00000   0.00653  -3.07194
   D54        2.78018   0.00049   0.10135   0.00000   0.10105   2.88123
   D55       -0.42284   0.00019   0.11842   0.00000   0.11811  -0.30473
   D56        0.24215  -0.00102  -0.05362   0.00000  -0.05331   0.18883
   D57       -2.96087  -0.00133  -0.03655   0.00000  -0.03625  -2.99712
   D58        2.85577   0.00069   0.06774   0.00000   0.06700   2.92277
   D59       -0.34425   0.00080   0.08358   0.00000   0.08285  -0.26141
   D60        0.33827  -0.00080  -0.08225   0.00000  -0.08151   0.25676
   D61       -2.86175  -0.00070  -0.06641   0.00000  -0.06567  -2.92742
   D62        1.18600  -0.00401  -0.02699   0.00000  -0.02698   1.15903
   D63       -2.90762  -0.00321  -0.02460   0.00000  -0.02460  -2.93222
   D64       -0.88747  -0.00302  -0.02491   0.00000  -0.02491  -0.91237
   D65       -0.88843   0.00133  -0.02125   0.00000  -0.02125  -0.90968
   D66        1.30113   0.00213  -0.01886   0.00000  -0.01887   1.28226
   D67       -2.96190   0.00232  -0.01917   0.00000  -0.01917  -2.98108
   D68       -3.03358  -0.00082  -0.02586   0.00000  -0.02586  -3.05944
   D69       -0.84402  -0.00003  -0.02347   0.00000  -0.02348  -0.86750
   D70        1.17613   0.00017  -0.02378   0.00000  -0.02379   1.15235
   D71        1.12793   0.20532   0.12644   0.00000   0.12645   1.25438
   D72       -0.98866   0.14697   0.11757   0.00000   0.11757  -0.87109
   D73       -2.99958   0.18548   0.11253   0.00000   0.11254  -2.88704
   D74       -3.08008   0.05931   0.12680   0.00000   0.12680  -2.95329
   D75        1.08651   0.00096   0.11793   0.00000   0.11792   1.20443
   D76       -0.92441   0.03947   0.11290   0.00000   0.11289  -0.81152
   D77       -0.98517   0.03683   0.13131   0.00000   0.13131  -0.85386
   D78       -3.10176  -0.02151   0.12244   0.00000   0.12244  -2.97933
   D79        1.17050   0.01700   0.11741   0.00000   0.11741   1.28791
   D80       -1.14549   0.00128  -0.06215   0.00000  -0.06215  -1.20764
   D81        1.01046   0.00095  -0.06824   0.00000  -0.06823   0.94223
   D82        3.06447  -0.00019  -0.06977   0.00000  -0.06977   2.99470
   D83        2.91386  -0.00048  -0.05685   0.00000  -0.05686   2.85700
   D84       -1.21338  -0.00081  -0.06294   0.00000  -0.06294  -1.27632
   D85        0.84063  -0.00195  -0.06447   0.00000  -0.06447   0.77616
   D86        0.89353   0.00084  -0.05712   0.00000  -0.05712   0.83641
   D87        3.04949   0.00051  -0.06320   0.00000  -0.06320   2.98628
   D88       -1.17970  -0.00063  -0.06473   0.00000  -0.06473  -1.24443
   D89        1.46020  -0.00096  -0.02536   0.00000  -0.02537   1.43484
   D90       -2.69805  -0.00035  -0.02592   0.00000  -0.02592  -2.72397
   D91       -0.62472  -0.00061  -0.02867   0.00000  -0.02867  -0.65339
   D92       -0.66511  -0.00033  -0.02639   0.00000  -0.02639  -0.69150
   D93        1.45982   0.00027  -0.02695   0.00000  -0.02694   1.43288
   D94       -2.75003   0.00001  -0.02969   0.00000  -0.02969  -2.77972
   D95       -2.69523  -0.00055  -0.02702   0.00000  -0.02701  -2.72224
   D96       -0.57030   0.00006  -0.02757   0.00000  -0.02757  -0.59786
   D97        1.50304  -0.00020  -0.03032   0.00000  -0.03032   1.47272
   D98       -0.98292  -0.00162  -0.13609   0.00000  -0.13609  -1.11901
   D99        2.17539  -0.00123  -0.13944   0.00000  -0.13945   2.03594
   D100      -3.14106  -0.00114  -0.13296   0.00000  -0.13295   3.00917
   D101       0.01724  -0.00075  -0.13631   0.00000  -0.13631  -0.11906
   D102       1.08146   0.00018  -0.12993   0.00000  -0.12994   0.95152
   D103      -2.04342   0.00057  -0.13329   0.00000  -0.13329  -2.17671
   D104      -1.01347  -0.00006   0.00007   0.00000   0.00007  -1.01340
   D105      -3.11254   0.00027   0.00280   0.00000   0.00280  -3.10973
   D106       1.07595   0.00014   0.00290   0.00000   0.00290   1.07885
   D107      -3.12658   0.00002   0.00184   0.00000   0.00184  -3.12473
   D108       1.05754   0.00035   0.00457   0.00000   0.00457   1.06211
   D109      -1.03716   0.00022   0.00467   0.00000   0.00467  -1.03248
   D110       1.08232  -0.00027   0.00117   0.00000   0.00117   1.08348
   D111      -1.01675   0.00006   0.00390   0.00000   0.00390  -1.01285
   D112      -3.11145  -0.00008   0.00400   0.00000   0.00400  -3.10745
   D113       1.15688  -0.00011  -0.02536   0.00000  -0.02536   1.13152
   D114      -3.03404  -0.00011  -0.02588   0.00000  -0.02588  -3.05992
   D115      -0.94446  -0.00010  -0.02598   0.00000  -0.02598  -0.97044
   D116      -2.99855  -0.00021  -0.02569   0.00000  -0.02569  -3.02424
   D117      -0.90629  -0.00022  -0.02621   0.00000  -0.02621  -0.93250
   D118       1.18329  -0.00020  -0.02631   0.00000  -0.02631   1.15698
   D119      -0.92596   0.00005  -0.02272   0.00000  -0.02272  -0.94867
   D120       1.16630   0.00005  -0.02323   0.00000  -0.02323   1.14307
   D121      -3.02731   0.00006  -0.02333   0.00000  -0.02333  -3.05064
   D122      -3.12677   0.00021  -0.00198   0.00000  -0.00198  -3.12875
   D123       0.01795  -0.00005  -0.00057   0.00000  -0.00057   0.01738
   D124      -0.00171  -0.00019   0.00134   0.00000   0.00134  -0.00037
   D125      -3.14017  -0.00046   0.00274   0.00000   0.00275  -3.13742
   D126       3.12607  -0.00015   0.00215   0.00000   0.00215   3.12822
   D127      -0.01878  -0.00019   0.00194   0.00000   0.00194  -0.01683
   D128       0.00113   0.00019  -0.00120   0.00000  -0.00120  -0.00007
   D129       3.13947   0.00015  -0.00140   0.00000  -0.00140   3.13807
   D130       2.33539  -0.00042  -0.18664   0.00000  -0.18641   2.14898
   D131       0.26230  -0.00075  -0.19933   0.00000  -0.19954   0.06275
   D132      -1.81533  -0.00116  -0.20385   0.00000  -0.20321  -2.01854
   D133       0.27919   0.00028  -0.18088   0.00000  -0.18076   0.09843
   D134      -1.79391  -0.00006  -0.19357   0.00000  -0.19389  -1.98780
   D135       2.41165  -0.00047  -0.19809   0.00000  -0.19756   2.21409
   D136      -1.83669   0.00052  -0.18934   0.00000  -0.18976  -2.02645
   D137       2.37340   0.00018  -0.20203   0.00000  -0.20289   2.17051
   D138       0.29578  -0.00023  -0.20654   0.00000  -0.20656   0.08922
   D139      -2.33530   0.00051   0.17493   0.00000   0.17461  -2.16069
   D140       1.88945   0.00092   0.17693   0.00000   0.17632   2.06577
   D141      -0.27266   0.00058   0.17752   0.00000   0.17762  -0.09504
   D142      -0.31426   0.00005   0.16619   0.00000   0.16602  -0.14824
   D143      -2.37270   0.00046   0.16819   0.00000   0.16773  -2.20497
   D144       1.74838   0.00012   0.16878   0.00000   0.16904   1.91741
   D145       1.80640  -0.00024   0.17550   0.00000   0.17587   1.98228
   D146      -0.25204   0.00017   0.17750   0.00000   0.17758  -0.07445
   D147      -2.41414  -0.00017   0.17809   0.00000   0.17889  -2.23526
   D148       3.10441   0.00007   0.00140   0.00000   0.00140   3.10581
   D149      -0.02031   0.00008   0.00163   0.00000   0.00163  -0.01868
   D150      -0.00146   0.00010   0.00266   0.00000   0.00266   0.00120
   D151      -3.12618   0.00010   0.00289   0.00000   0.00289  -3.12329
   D152      -3.10311  -0.00002  -0.00155   0.00000  -0.00155  -3.10466
   D153       0.02462  -0.00012  -0.00233   0.00000  -0.00233   0.02229
   D154       0.00254  -0.00009  -0.00271   0.00000  -0.00271  -0.00017
   D155       3.13026  -0.00019  -0.00349   0.00000  -0.00349   3.12677
   D156      -0.15652  -0.00057   0.13904   0.00000   0.13870  -0.01782
   D157       1.89360  -0.00039   0.14182   0.00000   0.14190   2.03551
   D158      -2.24065   0.00019   0.14619   0.00000   0.14579  -2.09486
   D159       1.91079  -0.00027   0.15294   0.00000   0.15320   2.06399
   D160      -2.32227  -0.00009   0.15572   0.00000   0.15640  -2.16587
   D161      -0.17334   0.00050   0.16009   0.00000   0.16029  -0.01305
   D162      -2.28485   0.00032   0.16097   0.00000   0.16034  -2.12451
   D163      -0.23473   0.00050   0.16375   0.00000   0.16354  -0.07119
   D164       1.91421   0.00108   0.16812   0.00000   0.16743   2.08163
   D165       0.00115   0.00006  -0.00049   0.00000  -0.00049   0.00066
   D166      -3.13843  -0.00001   0.00005   0.00000   0.00005  -3.13838
   D167       3.13961   0.00033  -0.00190   0.00000  -0.00190   3.13771
   D168       0.00003   0.00026  -0.00136   0.00000  -0.00136  -0.00134
   D169       0.00000  -0.00006   0.00020   0.00000   0.00020   0.00021
   D170       3.13911  -0.00006   0.00000   0.00000   0.00000   3.13910
   D171      -3.13835  -0.00002   0.00041   0.00000   0.00041  -3.13794
   D172       0.00076  -0.00001   0.00020   0.00000   0.00020   0.00096
   D173       0.00498  -0.00003  -0.00273   0.00000  -0.00272   0.00226
   D174       3.14017   0.00008   0.00152   0.00000   0.00152  -3.14150
   D175       3.12964  -0.00004  -0.00297   0.00000  -0.00297   3.12668
   D176      -0.01836   0.00008   0.00128   0.00000   0.00128  -0.01708
   D177      -0.00711   0.00002   0.00282   0.00000   0.00282  -0.00429
   D178       3.13699  -0.00007  -0.00093   0.00000  -0.00093   3.13606
   D179      -3.13485   0.00012   0.00362   0.00000   0.00362  -3.13123
   D180       0.00924   0.00003  -0.00012   0.00000  -0.00012   0.00912
   D181      -0.00001   0.00007  -0.00051   0.00000  -0.00051  -0.00052
   D182      -3.14069   0.00000   0.00013   0.00000   0.00013  -3.14056
   D183       3.13957   0.00014  -0.00105   0.00000  -0.00105   3.13852
   D184      -0.00111   0.00007  -0.00041   0.00000  -0.00041  -0.00152
   D185      -0.00057  -0.00007   0.00065   0.00000   0.00065   0.00008
   D186       3.14011   0.00000   0.00001   0.00000   0.00001   3.14012
   D187      -3.13967  -0.00008   0.00086   0.00000   0.00086  -3.13881
   D188       0.00101   0.00000   0.00022   0.00000   0.00022   0.00123
   D189       3.07536   0.00010   0.01813   0.00000   0.01813   3.09350
   D190      -0.00926  -0.00003   0.00268   0.00000   0.00268  -0.00658
   D191      -0.05978  -0.00002   0.01386   0.00000   0.01386  -0.04592
   D192       3.13878  -0.00015  -0.00159   0.00000  -0.00159   3.13719
   D193      -3.07439  -0.00009  -0.01815   0.00000  -0.01815  -3.09254
   D194       0.01029   0.00004  -0.00272   0.00000  -0.00273   0.00757
   D195       0.06469   0.00000  -0.01439   0.00000  -0.01439   0.05030
   D196      -3.13381   0.00013   0.00104   0.00000   0.00104  -3.13277
         Item               Value     Threshold  Converged?
 Maximum Force            0.590627     0.000450     NO 
 RMS     Force            0.047879     0.000300     NO 
 Maximum Displacement     1.462729     0.001800     NO 
 RMS     Displacement     0.328541     0.001200     NO 
 Predicted change in Energy=-7.620109D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.358642   -0.835833    0.357410
      2         15           0        0.023469   -1.732952    2.770286
      3          8           0        0.446777   -1.295246    1.287414
      4          8           0        3.697749   -0.553472   -1.226625
      5          8           0        6.962850   -0.719870   -2.288328
      6          8           0       -4.263706   -1.916883    0.343660
      7          8           0       -2.980002   -0.354002    1.629878
      8          8           0       -1.497776   -2.162398    2.590356
      9          8           0        0.839420   -3.076184    2.999335
     10          8           0        3.564022   -0.299361    1.026277
     11          8           0        0.184877   -0.785719    3.863588
     12          7           0       -2.019608   -1.191127   -0.509946
     13          7           0        1.947517    0.661842   -0.397948
     14          7           0       -5.769041    3.613995   -2.643578
     15          6           0       -0.136162   -0.100527    0.806843
     16          6           0        0.988818    0.968994    0.629962
     17          6           0       -0.815032   -0.410202   -0.544979
     18          6           0       -2.061762   -2.288607   -1.452493
     19          6           0        0.321690    2.340905    0.402108
     20          6           0       -1.229673   -3.522717   -1.069764
     21          6           0        1.283594    3.457024    0.611469
     22          6           0        4.972206   -1.183452   -1.030017
     23          6           0       -4.031575    0.432730   -0.512415
     24          6           0       -1.990831   -4.401535   -0.100547
     25          6           0       -0.883364   -4.296990   -2.324741
     26          6           0        5.113934   -2.250627   -2.111251
     27          6           0        3.070405   -0.075967   -0.090207
     28          6           0        6.102449   -0.182136   -1.284586
     29          6           0        6.396031   -1.904069   -2.853850
     30          6           0        1.839336    3.671048    1.879585
     31          6           0        1.628138    4.307505   -0.443513
     32          6           0       -5.101927    0.214025   -1.389272
     33          6           0       -3.572094    1.746418   -0.350950
     34          6           0        2.728553    4.723471    2.085607
     35          6           0        2.518318    5.360464   -0.233474
     36          6           0       -5.698118    1.251064   -2.083775
     37          6           0       -4.144403    2.807466   -1.027650
     38          6           0        3.069185    5.569888    1.029766
     39          6           0       -5.227013    2.581569   -1.921020
     40          1           0       -0.864653    0.296354    1.573681
     41          1           0        1.560250    1.027871    1.610125
     42          1           0       -0.046499   -0.956220   -1.169987
     43          1           0       -1.035744    0.579980   -1.045709
     44          1           0       -3.136453   -2.616118   -1.577000
     45          1           0       -1.705454   -1.906275   -2.454676
     46          1           0       -0.124192    2.400425   -0.625085
     47          1           0       -0.514848    2.441949    1.144599
     48          1           0       -0.270203   -3.190346   -0.576942
     49          1           0        1.623613    0.633055   -1.335778
     50          1           0        5.031811   -1.619583    0.004150
     51          1           0       -2.262173   -3.825982    0.818736
     52          1           0       -1.366754   -5.277810    0.197557
     53          1           0       -2.931193   -4.778330   -0.568534
     54          1           0       -0.219193   -3.694290   -2.990193
     55          1           0       -0.351483   -5.241353   -2.055604
     56          1           0       -1.806880   -4.563800   -2.893168
     57          1           0        4.233574   -2.221622   -2.805047
     58          1           0        5.157561   -3.271262   -1.662955
     59          1           0        6.732748   -0.010029   -0.375974
     60          1           0        5.704268    0.795532   -1.663528
     61          1           0        7.172508   -2.706877   -2.751041
     62          1           0        6.217755   -1.702171   -3.941196
     63          1           0        1.574848    3.002148    2.713523
     64          1           0        1.200206    4.146346   -1.443675
     65          1           0       -5.487928   -0.814318   -1.514658
     66          1           0       -2.737711    1.941030    0.347356
     67          1           0        3.163706    4.884204    3.083029
     68          1           0        2.786897    6.024225   -1.068041
     69          1           0       -6.536700    1.040438   -2.763651
     70          1           0       -3.760075    3.826142   -0.871446
     71          1           0        3.772010    6.399500    1.194047
     72          1           0       -2.122642   -1.745300    3.184775
     73          1           0        1.326261   -3.113321    3.822571
     74          1           0       -5.553160    4.540126   -2.373508
     75          1           0       -6.627815    3.460935   -3.108744
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0935575      0.0586817      0.0479644
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2697.2589743548 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.681280054680     A.U. after   15 cycles
             Convg  =    0.4625D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001538953   -0.002854887   -0.002946449
      2       15           0.000700212    0.005571297    0.007744571
      3        8          -0.000609680   -0.001752776    0.000101487
      4        8          -0.000343902   -0.000247059   -0.000874409
      5        8          -0.001447444   -0.001071438   -0.000313215
      6        8           0.001168512    0.000897618    0.000165886
      7        8           0.002606280   -0.004538521    0.003773465
      8        8          -0.004795083    0.005082612   -0.002268365
      9        8           0.000570553    0.000840537   -0.000014826
     10        8          -0.000376322   -0.000193729   -0.000236856
     11        8          -0.001862669   -0.000839969   -0.001900482
     12        7           0.000131319    0.003162626   -0.002437748
     13        7           0.000677011   -0.001565884   -0.001319066
     14        7           0.000989738   -0.002764146   -0.001673932
     15        6          -0.001475999    0.000744540   -0.000271395
     16        6           0.002615605   -0.002489481    0.001612470
     17        6           0.000734724   -0.001753472   -0.001445501
     18        6          -0.000892798   -0.000812494   -0.000586105
     19        6          -0.001524529   -0.000569294    0.000578156
     20        6          -0.001338858    0.001288537    0.000048726
     21        6           0.000474561    0.000335209    0.000153627
     22        6           0.000286713    0.002052362    0.005617791
     23        6          -0.002185868    0.002701863    0.002804631
     24        6          -0.000523017   -0.000556593    0.000208436
     25        6          -0.000113863   -0.000158784   -0.000303254
     26        6           0.003571231    0.001074488   -0.005029545
     27        6          -0.002496079    0.002035884    0.001603664
     28        6          -0.001319620   -0.004236669   -0.000016748
     29        6          -0.001661958    0.003238893   -0.002351561
     30        6          -0.000164546   -0.000547191    0.000029968
     31        6          -0.000216928   -0.000407124   -0.000092405
     32        6           0.001322135   -0.000605243   -0.000921251
     33        6           0.000287763   -0.001727894   -0.000361298
     34        6          -0.000019161   -0.000059527    0.000005917
     35        6           0.000144661    0.000036848   -0.000062683
     36        6          -0.000195279    0.001085861    0.000042143
     37        6          -0.000839979    0.000465446    0.000531729
     38        6          -0.000084254   -0.000061547    0.000150607
     39        6          -0.001422825    0.002942849    0.001126222
     40        1           0.001400546   -0.000216975   -0.000480247
     41        1           0.000086936    0.000866434   -0.000003093
     42        1           0.001179804   -0.000248821    0.000057807
     43        1           0.000442033    0.000282511    0.000584533
     44        1           0.000051318   -0.000408889    0.000162253
     45        1           0.000163654    0.000989616   -0.000190790
     46        1           0.000041127   -0.000115803   -0.000198387
     47        1           0.000891673    0.000078478    0.000478473
     48        1           0.000632708    0.000065816   -0.000398644
     49        1           0.000554827   -0.000177286   -0.001404587
     50        1           0.000009130   -0.000309514   -0.000389363
     51        1          -0.000056187   -0.000254113    0.000351807
     52        1          -0.000180442   -0.000046619    0.000068459
     53        1           0.000695958    0.000330807   -0.000104376
     54        1           0.000116976   -0.000006123    0.000108602
     55        1          -0.000111426   -0.000061790    0.000047966
     56        1           0.000053626   -0.000022422    0.000177197
     57        1          -0.000552857    0.000308295    0.000444009
     58        1          -0.000970095    0.000299509    0.000578334
     59        1          -0.000046757    0.000780458    0.000075642
     60        1          -0.000023435    0.000178483    0.000139601
     61        1           0.000056052   -0.000124798    0.000098110
     62        1           0.000537539   -0.000587108    0.000336470
     63        1          -0.000033665   -0.000291808    0.000287482
     64        1           0.000096013    0.000053897   -0.000076713
     65        1           0.000167564    0.000451889    0.000005165
     66        1          -0.000194559    0.000200237    0.000333009
     67        1          -0.000054531   -0.000005550    0.000044494
     68        1          -0.000008249   -0.000068577   -0.000081704
     69        1           0.000118067   -0.000079743    0.000080762
     70        1           0.000075124   -0.000096978    0.000013059
     71        1          -0.000051586   -0.000007720   -0.000004730
     72        1           0.002126421   -0.003081856   -0.000901165
     73        1          -0.000421343   -0.000366917   -0.000881445
     74        1          -0.000210033   -0.001626624    0.000361015
     75        1           0.001508760   -0.000424141   -0.000591409
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007744571 RMS     0.001483948

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.016432066 RMS     0.001629113
 Search for a local minimum.
 Step number  14 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   12   14
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00076   0.00235   0.00262   0.00376   0.00379
     Eigenvalues ---    0.00419   0.00508   0.00651   0.00711   0.00751
     Eigenvalues ---    0.00868   0.00911   0.01016   0.01073   0.01340
     Eigenvalues ---    0.01407   0.01552   0.01554   0.01579   0.01870
     Eigenvalues ---    0.01974   0.02012   0.02059   0.02136   0.02153
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02159   0.02212
     Eigenvalues ---    0.02439   0.02871   0.02957   0.03198   0.03458
     Eigenvalues ---    0.03623   0.03833   0.03883   0.04120   0.04170
     Eigenvalues ---    0.04530   0.04667   0.04844   0.04895   0.04995
     Eigenvalues ---    0.05168   0.05268   0.05382   0.05442   0.05533
     Eigenvalues ---    0.05578   0.05611   0.05641   0.05672   0.05702
     Eigenvalues ---    0.05725   0.05767   0.05907   0.06151   0.06329
     Eigenvalues ---    0.06619   0.07279   0.08373   0.08534   0.09183
     Eigenvalues ---    0.09764   0.10001   0.10225   0.10338   0.11063
     Eigenvalues ---    0.11458   0.11612   0.11895   0.12720   0.12837
     Eigenvalues ---    0.13084   0.13279   0.13582   0.13889   0.14162
     Eigenvalues ---    0.14988   0.15087   0.15877   0.15965   0.15995
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16004   0.16026   0.16036
     Eigenvalues ---    0.16083   0.16269   0.16532   0.16632   0.17753
     Eigenvalues ---    0.18999   0.19435   0.20734   0.20893   0.21173
     Eigenvalues ---    0.21772   0.21999   0.22000   0.22000   0.22045
     Eigenvalues ---    0.22254   0.22715   0.22743   0.22865   0.23430
     Eigenvalues ---    0.23567   0.24786   0.24928   0.24975   0.24977
     Eigenvalues ---    0.24985   0.25005   0.25431   0.27174   0.27806
     Eigenvalues ---    0.27960   0.28424   0.28939   0.29235   0.29415
     Eigenvalues ---    0.29495   0.29782   0.30909   0.31301   0.31666
     Eigenvalues ---    0.31950   0.33617   0.33883   0.33936   0.33945
     Eigenvalues ---    0.34061   0.34091   0.34115   0.34167   0.34174
     Eigenvalues ---    0.34198   0.34209   0.34211   0.34220   0.34230
     Eigenvalues ---    0.34238   0.34254   0.34360   0.34376   0.34392
     Eigenvalues ---    0.34433   0.34547   0.34663   0.35090   0.35160
     Eigenvalues ---    0.35161   0.35183   0.35197   0.35244   0.35254
     Eigenvalues ---    0.35270   0.35278   0.35322   0.36448   0.37785
     Eigenvalues ---    0.38331   0.39233   0.40047   0.42078   0.42118
     Eigenvalues ---    0.42308   0.42615   0.43047   0.44287   0.45021
     Eigenvalues ---    0.45487   0.45752   0.45879   0.46466   0.46469
     Eigenvalues ---    0.46473   0.46480   0.46484   0.46488   0.46987
     Eigenvalues ---    0.47443   0.47842   0.48232   0.48484   0.50594
     Eigenvalues ---    0.51017   0.51304   0.57077   0.69819   0.75298
     Eigenvalues ---    0.91238   0.93174   0.95393   1.030641000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.66517567D-03 EMin= 7.63234177D-04
 Quartic linear search produced a step of -0.22144.
 Iteration  1 RMS(Cart)=  0.18491570 RMS(Int)=  0.00204316
 Iteration  2 RMS(Cart)=  0.00769721 RMS(Int)=  0.00011846
 Iteration  3 RMS(Cart)=  0.00001077 RMS(Int)=  0.00011843
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011843
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66445   0.00146  -0.00003   0.00243   0.00240   2.66684
    R2        2.66894   0.00306   0.00077   0.00144   0.00220   2.67114
    R3        3.08874   0.00636   0.00018   0.00969   0.00987   3.09861
    R4        3.17265  -0.00127  -0.00074  -0.00196  -0.00270   3.16995
    R5        3.02928   0.00387  -0.00116   0.00748   0.00632   3.03560
    R6        3.00638  -0.00226   0.00059  -0.00347  -0.00288   3.00350
    R7        3.00134   0.00041   0.00056  -0.00095  -0.00038   3.00096
    R8        2.75058  -0.00058  -0.00048   0.00052   0.00004   2.75062
    R9        2.67122   0.00689  -0.00009   0.00966   0.00957   2.68079
   R10        2.71212   0.00221   0.00035   0.00165   0.00200   2.71411
   R11        2.61372   0.00246   0.00010   0.00265   0.00275   2.61646
   R12        2.69705   0.00195   0.00034   0.00297   0.00316   2.70021
   R13        2.70133   0.00248   0.00011   0.00463   0.00451   2.70584
   R14        1.81036   0.00157  -0.00080   0.00242   0.00163   1.81198
   R15        1.80873  -0.00048  -0.00054   0.00064   0.00010   1.80883
   R16        2.34516  -0.00006   0.00006  -0.00031  -0.00024   2.34492
   R17        2.71363   0.00174  -0.00217   0.01014   0.00796   2.72160
   R18        2.73497   0.00024  -0.00162   0.00955   0.00793   2.74290
   R19        2.71887   0.00464  -0.00025   0.00701   0.00676   2.72563
   R20        2.60477   0.00573  -0.00100   0.00813   0.00713   2.61190
   R21        1.87576   0.00151  -0.00041   0.00290   0.00249   1.87824
   R22        2.59229   0.00566  -0.00132   0.01206   0.01074   2.60304
   R23        1.86812   0.00161  -0.00039   0.00308   0.00269   1.87081
   R24        1.86815   0.00161  -0.00040   0.00310   0.00270   1.87085
   R25        2.95229   0.00221   0.00016   0.00488   0.00504   2.95734
   R26        2.91789   0.00390  -0.00070   0.00826   0.00756   2.92545
   R27        2.13485   0.00038  -0.00010   0.00089   0.00078   2.13563
   R28        2.91479   0.00138   0.00035   0.00158   0.00193   2.91671
   R29        2.14692   0.00004  -0.00026   0.00160   0.00134   2.14826
   R30        2.13749  -0.00079  -0.00026  -0.00041  -0.00067   2.13682
   R31        2.13790  -0.00035  -0.00036   0.00116   0.00080   2.13871
   R32        2.90421   0.00092  -0.00084   0.00549   0.00465   2.90886
   R33        2.13608  -0.00003   0.00006   0.00015   0.00021   2.13630
   R34        2.13590  -0.00031  -0.00026   0.00120   0.00095   2.13684
   R35        2.81234   0.00068  -0.00044   0.00299   0.00255   2.81488
   R36        2.11909   0.00021   0.00022  -0.00024  -0.00002   2.11907
   R37        2.12230   0.00093   0.00042   0.00042   0.00084   2.12314
   R38        2.86034  -0.00004  -0.00015   0.00028   0.00013   2.86047
   R39        2.86242  -0.00012  -0.00044   0.00250   0.00206   2.86448
   R40        2.13290  -0.00073  -0.00023  -0.00109  -0.00131   2.13159
   R41        2.64749   0.00057  -0.00016   0.00118   0.00102   2.64851
   R42        2.64225   0.00049   0.00012   0.00052   0.00064   2.64289
   R43        2.88331   0.00501   0.00100   0.00735   0.00858   2.89190
   R44        2.89374   0.00323   0.00082   0.00371   0.00467   2.89841
   R45        2.12396  -0.00049  -0.00047  -0.00044  -0.00091   2.12305
   R46        2.64721   0.00170   0.00022   0.00218   0.00240   2.64961
   R47        2.64762   0.00144   0.00027   0.00153   0.00180   2.64942
   R48        2.11275   0.00042   0.00007  -0.00050  -0.00043   2.11232
   R49        2.10956   0.00006   0.00003   0.00003   0.00005   2.10962
   R50        2.10877   0.00075  -0.00012   0.00223   0.00212   2.11089
   R51        2.11041  -0.00013  -0.00004  -0.00016  -0.00019   2.11021
   R52        2.11037  -0.00001  -0.00003   0.00009   0.00006   2.11043
   R53        2.11039  -0.00002  -0.00003   0.00001  -0.00002   2.11038
   R54        2.87545   0.00170   0.00057   0.00143   0.00199   2.87743
   R55        2.11888  -0.00074  -0.00079  -0.00025  -0.00104   2.11784
   R56        2.10818   0.00045   0.00030   0.00051   0.00081   2.10899
   R57        2.11487   0.00009   0.00016  -0.00009   0.00007   2.11493
   R58        2.11951  -0.00020  -0.00046   0.00036  -0.00010   2.11942
   R59        2.11952  -0.00014  -0.00042   0.00038  -0.00004   2.11948
   R60        2.11689   0.00004   0.00007   0.00007   0.00015   2.11704
   R61        2.63259   0.00019   0.00011  -0.00006   0.00004   2.63263
   R62        2.08113  -0.00001  -0.00005   0.00009   0.00004   2.08117
   R63        2.63565  -0.00002  -0.00009   0.00010   0.00001   2.63566
   R64        2.07820   0.00011   0.00001   0.00018   0.00019   2.07839
   R65        2.61386   0.00023  -0.00023   0.00079   0.00056   2.61442
   R66        2.08916   0.00047   0.00000   0.00096   0.00096   2.09012
   R67        2.61253   0.00024  -0.00018   0.00079   0.00061   2.61314
   R68        2.08873   0.00033   0.00018   0.00010   0.00028   2.08901
   R69        2.63700  -0.00004  -0.00004  -0.00006  -0.00010   2.63690
   R70        2.07874   0.00007   0.00000   0.00009   0.00009   2.07882
   R71        2.63418   0.00007   0.00014  -0.00031  -0.00017   2.63401
   R72        2.07803   0.00011   0.00002   0.00012   0.00014   2.07816
   R73        2.68492   0.00111   0.00009   0.00191   0.00200   2.68692
   R74        2.07854   0.00006  -0.00005   0.00025   0.00020   2.07874
   R75        2.68659   0.00105   0.00000   0.00200   0.00200   2.68859
   R76        2.07853   0.00005  -0.00005   0.00026   0.00020   2.07874
   R77        2.07802   0.00004   0.00001   0.00000   0.00001   2.07802
    A1        2.02913  -0.00015   0.00081  -0.00199  -0.00122   2.02791
    A2        1.93268  -0.00074  -0.00084   0.00134   0.00051   1.93318
    A3        1.89335   0.00012   0.00126  -0.00522  -0.00398   1.88937
    A4        1.90989   0.00570  -0.00191   0.01083   0.00893   1.91882
    A5        1.89280  -0.00444   0.00016  -0.00778  -0.00765   1.88515
    A6        1.79023  -0.00077   0.00055   0.00292   0.00347   1.79371
    A7        1.79424  -0.00286   0.00166  -0.01227  -0.01061   1.78363
    A8        1.80151   0.00119  -0.00019   0.00192   0.00174   1.80325
    A9        2.08042  -0.00244   0.00193  -0.01175  -0.00979   2.07063
   A10        1.85382  -0.00177  -0.00451   0.00720   0.00266   1.85649
   A11        1.94621   0.00490  -0.00134   0.01482   0.01345   1.95966
   A12        1.96610   0.00048   0.00170   0.00033   0.00200   1.96810
   A13        2.02236   0.01643   0.00130   0.02306   0.02436   2.04672
   A14        2.02836   0.00352  -0.00078   0.00942   0.00864   2.03699
   A15        1.92976   0.00087   0.00022   0.00114   0.00176   1.93152
   A16        2.02194   0.00169   0.00223   0.00167   0.00390   2.02585
   A17        2.00222   0.00022   0.00216  -0.00356  -0.00139   2.00083
   A18        2.19192  -0.00053  -0.00398  -0.01068  -0.01475   2.17716
   A19        2.07895   0.00013   0.00143   0.00286   0.00414   2.08309
   A20        2.00526   0.00030   0.00166   0.00489   0.00641   2.01167
   A21        2.09161   0.00109   0.00371  -0.00639  -0.00212   2.08949
   A22        2.05304  -0.00045   0.00365  -0.01055  -0.00631   2.04673
   A23        2.05020  -0.00049   0.00362  -0.01049  -0.00627   2.04393
   A24        2.06564   0.00035   0.00372  -0.00837  -0.00418   2.06146
   A25        2.06526   0.00034   0.00375  -0.00847  -0.00426   2.06101
   A26        2.05251  -0.00057   0.00414  -0.01336  -0.00868   2.04383
   A27        1.89667  -0.00330   0.00104  -0.00561  -0.00454   1.89213
   A28        1.88541   0.00112  -0.00109   0.01239   0.01132   1.89672
   A29        1.90931   0.00253  -0.00065   0.01705   0.01645   1.92576
   A30        1.93346   0.00089  -0.00091  -0.00254  -0.00350   1.92996
   A31        1.87622  -0.00018   0.00081  -0.00554  -0.00483   1.87139
   A32        1.96191  -0.00114   0.00082  -0.01539  -0.01467   1.94724
   A33        1.99825   0.00055  -0.00143   0.00144   0.00001   1.99826
   A34        1.95254   0.00047   0.00140   0.00022   0.00163   1.95417
   A35        1.86742  -0.00047   0.00023   0.00031   0.00053   1.86795
   A36        1.89039  -0.00065  -0.00037   0.00026  -0.00011   1.89028
   A37        1.87547  -0.00031   0.00020  -0.00309  -0.00289   1.87258
   A38        1.87433   0.00039   0.00001   0.00068   0.00069   1.87502
   A39        2.04487   0.00398  -0.00068  -0.00058  -0.00131   2.04356
   A40        1.89749   0.00120   0.00132   0.01070   0.01201   1.90951
   A41        1.89982  -0.00432  -0.00189  -0.00938  -0.01129   1.88853
   A42        1.85652  -0.00388   0.00078   0.00333   0.00408   1.86059
   A43        1.87311   0.00231   0.00001  -0.00335  -0.00339   1.86972
   A44        1.88650   0.00059   0.00060  -0.00060   0.00003   1.88654
   A45        2.01637  -0.00171   0.00133  -0.00131   0.00001   2.01638
   A46        1.89561  -0.00033  -0.00068  -0.00266  -0.00333   1.89228
   A47        1.88784   0.00173  -0.00037   0.00939   0.00903   1.89687
   A48        1.88549   0.00110   0.00025  -0.00215  -0.00191   1.88358
   A49        1.89839  -0.00045  -0.00103  -0.00089  -0.00193   1.89646
   A50        1.87555  -0.00028   0.00046  -0.00259  -0.00213   1.87342
   A51        1.94628   0.00284  -0.00050   0.00916   0.00865   1.95493
   A52        1.93318  -0.00107   0.00023  -0.00424  -0.00400   1.92918
   A53        1.88024  -0.00052   0.00068  -0.00205  -0.00138   1.87885
   A54        1.92416  -0.00102  -0.00086  -0.00158  -0.00243   1.92173
   A55        1.89754  -0.00058   0.00121  -0.00082   0.00038   1.89792
   A56        1.88037   0.00028  -0.00072  -0.00075  -0.00148   1.87889
   A57        1.93203  -0.00027   0.00012  -0.00010   0.00002   1.93205
   A58        1.90491  -0.00009  -0.00039   0.00005  -0.00034   1.90457
   A59        1.90978   0.00003  -0.00018  -0.00153  -0.00171   1.90807
   A60        1.92699   0.00059   0.00005   0.00026   0.00031   1.92730
   A61        1.89533  -0.00018   0.00060   0.00082   0.00142   1.89674
   A62        1.89435  -0.00008  -0.00021   0.00049   0.00029   1.89463
   A63        2.09243   0.00157  -0.00002   0.00329   0.00326   2.09569
   A64        2.10517  -0.00101   0.00002  -0.00184  -0.00182   2.10334
   A65        2.08551  -0.00056   0.00000  -0.00154  -0.00154   2.08397
   A66        1.86756   0.00019  -0.00132   0.00201   0.00043   1.86799
   A67        1.92370  -0.00019  -0.00043  -0.00150  -0.00217   1.92153
   A68        1.92140   0.00014  -0.00024  -0.00031  -0.00039   1.92102
   A69        1.84521  -0.00077  -0.00027  -0.00311  -0.00254   1.84267
   A70        1.95595   0.00029   0.00122   0.00213   0.00310   1.95906
   A71        1.94718   0.00030   0.00093   0.00071   0.00140   1.94858
   A72        2.10900  -0.00002   0.00063  -0.00153  -0.00090   2.10810
   A73        2.11451   0.00087  -0.00041   0.00357   0.00316   2.11767
   A74        2.05907  -0.00085  -0.00023  -0.00204  -0.00228   2.05680
   A75        1.92800  -0.00023   0.00001   0.00053   0.00054   1.92854
   A76        1.92369  -0.00018  -0.00010  -0.00084  -0.00094   1.92275
   A77        1.92972   0.00042   0.00013   0.00087   0.00100   1.93072
   A78        1.89674   0.00007  -0.00042   0.00173   0.00131   1.89805
   A79        1.89034  -0.00003   0.00041  -0.00244  -0.00203   1.88831
   A80        1.89446  -0.00004  -0.00003   0.00015   0.00011   1.89457
   A81        1.93242  -0.00005   0.00006  -0.00008  -0.00002   1.93240
   A82        1.91928  -0.00003  -0.00024   0.00065   0.00041   1.91969
   A83        1.93346  -0.00023  -0.00009  -0.00062  -0.00072   1.93275
   A84        1.89307   0.00005   0.00001   0.00014   0.00015   1.89321
   A85        1.89383   0.00013   0.00012  -0.00014  -0.00002   1.89382
   A86        1.89071   0.00015   0.00015   0.00006   0.00021   1.89093
   A87        1.83880   0.00025   0.00030  -0.00164  -0.00043   1.83837
   A88        1.92565   0.00008   0.00163   0.00051   0.00191   1.92757
   A89        1.93773  -0.00039  -0.00326   0.00274  -0.00082   1.93692
   A90        1.93231   0.00015   0.00130   0.00164   0.00269   1.93500
   A91        1.95145  -0.00037  -0.00180  -0.00009  -0.00215   1.94931
   A92        1.87865   0.00028   0.00176  -0.00300  -0.00110   1.87755
   A93        2.09051  -0.00036  -0.00028  -0.00115  -0.00143   2.08909
   A94        1.95072   0.00008   0.00000  -0.00022  -0.00021   1.95051
   A95        2.24112   0.00028   0.00039   0.00102   0.00141   2.24254
   A96        1.89179  -0.00013   0.00122  -0.00427  -0.00239   1.88940
   A97        1.86440   0.00003   0.00009  -0.00070  -0.00084   1.86356
   A98        1.88056   0.00018  -0.00079   0.00430   0.00329   1.88385
   A99        1.96198  -0.00047  -0.00231   0.00090  -0.00160   1.96038
   A100       1.94349   0.00010   0.00110  -0.00030   0.00071   1.94420
   A101       1.91792   0.00031   0.00071   0.00015   0.00092   1.91884
   A102       1.90679  -0.00025  -0.00042  -0.00142  -0.00140   1.90539
   A103       1.85686   0.00014   0.00022   0.00119   0.00129   1.85815
   A104       1.87319   0.00002  -0.00045  -0.00020  -0.00083   1.87235
   A105       1.95580   0.00024   0.00082   0.00106   0.00179   1.95759
   A106       1.96132  -0.00047  -0.00112  -0.00134  -0.00255   1.95877
   A107       1.90515   0.00035   0.00096   0.00078   0.00178   1.90693
   A108       2.09725   0.00014   0.00000   0.00061   0.00061   2.09786
   A109       2.09136   0.00024  -0.00008   0.00073   0.00065   2.09201
   A110       2.09457  -0.00038   0.00008  -0.00134  -0.00126   2.09331
   A111       2.09770   0.00033   0.00005   0.00085   0.00090   2.09860
   A112       2.09576  -0.00024  -0.00025  -0.00026  -0.00050   2.09525
   A113       2.08972  -0.00009   0.00020  -0.00060  -0.00040   2.08933
   A114       2.12536   0.00020   0.00015   0.00061   0.00076   2.12612
   A115       2.07487  -0.00020  -0.00017  -0.00059  -0.00076   2.07411
   A116       2.08283   0.00000   0.00002  -0.00003  -0.00001   2.08282
   A117       2.12640   0.00044   0.00009   0.00126   0.00135   2.12775
   A118       2.07769  -0.00045  -0.00041  -0.00053  -0.00094   2.07675
   A119       2.07900   0.00001   0.00032  -0.00075  -0.00043   2.07857
   A120       2.09687   0.00013   0.00001   0.00026   0.00027   2.09713
   A121       2.09091  -0.00005  -0.00002  -0.00002  -0.00004   2.09087
   A122       2.09540  -0.00009   0.00001  -0.00023  -0.00022   2.09518
   A123       2.09685   0.00003  -0.00005   0.00015   0.00009   2.09694
   A124       2.09128  -0.00003   0.00006  -0.00022  -0.00016   2.09112
   A125       2.09506   0.00000  -0.00001   0.00007   0.00007   2.09512
   A126       2.09631   0.00052  -0.00005   0.00157   0.00151   2.09783
   A127       2.08909  -0.00018   0.00022  -0.00096  -0.00074   2.08835
   A128       2.09778  -0.00034  -0.00017  -0.00061  -0.00077   2.09701
   A129       2.09540   0.00035   0.00000   0.00105   0.00104   2.09644
   A130       2.09052  -0.00007   0.00011  -0.00038  -0.00028   2.09025
   A131       2.09726  -0.00027  -0.00011  -0.00066  -0.00077   2.09649
   A132       2.09220  -0.00007   0.00000  -0.00033  -0.00034   2.09186
   A133       2.09508   0.00003   0.00005   0.00004   0.00009   2.09517
   A134       2.09591   0.00004  -0.00005   0.00029   0.00025   2.09616
   A135       2.10998   0.00033  -0.00001   0.00123   0.00122   2.11120
   A136       2.10865   0.00032   0.00008   0.00099   0.00107   2.10972
   A137       2.06380  -0.00065   0.00004  -0.00245  -0.00241   2.06139
    D1       -2.96821  -0.00087   0.02043  -0.04739  -0.02691  -2.99512
    D2        0.30758   0.00008   0.02767  -0.02013   0.00748   0.31506
    D3       -0.70918   0.00281   0.01939  -0.04052  -0.02108  -0.73026
    D4        2.56662   0.00376   0.02663  -0.01327   0.01330   2.57992
    D5        1.29780  -0.00028   0.01905  -0.04348  -0.02437   1.27343
    D6       -1.70959   0.00067   0.02629  -0.01623   0.01002  -1.69957
    D7       -0.29675  -0.00071  -0.00989   0.01356   0.00368  -0.29307
    D8        2.80668  -0.00074  -0.01016   0.01317   0.00302   2.80970
    D9       -2.51516   0.00238  -0.01187   0.02477   0.01288  -2.50228
   D10        0.58826   0.00235  -0.01214   0.02439   0.01222   0.60049
   D11        1.74866  -0.00188  -0.01004   0.01430   0.00427   1.75293
   D12       -1.43110  -0.00190  -0.01031   0.01392   0.00361  -1.42749
   D13        1.22022   0.00361   0.00280   0.01478   0.01760   1.23781
   D14       -3.13721   0.00114  -0.00158   0.01907   0.01749  -3.11972
   D15       -0.94223   0.00111   0.00191   0.01302   0.01490  -0.92733
   D16       -2.22026   0.00238  -0.05780   0.14664   0.08886  -2.13140
   D17        2.17662   0.00276  -0.05670   0.14680   0.09011   2.26673
   D18        0.02861   0.00038  -0.05509   0.13269   0.07756   0.10617
   D19        2.28061  -0.00004   0.05439  -0.11933  -0.06493   2.21567
   D20       -2.12146  -0.00332   0.05462  -0.12959  -0.07499  -2.19645
   D21        0.01398   0.00185   0.05094  -0.10608  -0.05513  -0.04115
   D22        1.98378   0.00004  -0.01287   0.01613   0.00325   1.98703
   D23       -2.20065  -0.00013  -0.01399   0.01705   0.00298  -2.19766
   D24       -0.05991   0.00072  -0.01407   0.01641   0.00243  -0.05748
   D25        2.60345   0.00050   0.00622  -0.01132  -0.00546   2.59799
   D26       -1.68142  -0.00040   0.00498  -0.01465  -0.00931  -1.69073
   D27        0.47387  -0.00006   0.00569  -0.01498  -0.00928   0.46459
   D28       -0.09898   0.00009   0.00525  -0.01140  -0.00616  -0.10514
   D29        3.00256  -0.00010   0.00854  -0.01981  -0.01126   2.99130
   D30        0.14248   0.00009  -0.01757   0.03219   0.01473   0.15721
   D31        2.26047  -0.00053  -0.01960   0.03048   0.01102   2.27149
   D32       -1.96270  -0.00006  -0.01912   0.03249   0.01335  -1.94935
   D33       -0.07833   0.00023  -0.00784   0.01573   0.00789  -0.07044
   D34       -2.19291   0.00000  -0.00871   0.01455   0.00577  -2.18714
   D35        2.05264  -0.00048  -0.00971   0.01316   0.00348   2.05611
   D36        0.96220   0.00586   0.01283   0.05831   0.07111   1.03330
   D37        3.06624   0.00446   0.01445   0.07083   0.08527  -3.13168
   D38       -1.16578   0.00342   0.01484   0.07087   0.08564  -1.08015
   D39       -2.30862   0.00493   0.00587   0.03199   0.03791  -2.27071
   D40       -0.20458   0.00354   0.00748   0.04451   0.05207  -0.15251
   D41        1.84658   0.00250   0.00787   0.04455   0.05244   1.89902
   D42       -1.92883  -0.00080  -0.01442   0.01186  -0.00266  -1.93149
   D43        0.19207  -0.00079  -0.01370   0.00611  -0.00768   0.18439
   D44        2.22260  -0.00036  -0.01371   0.00669  -0.00713   2.21547
   D45        1.33301   0.00012  -0.00740   0.03745   0.03015   1.36315
   D46       -2.82928   0.00013  -0.00667   0.03170   0.02513  -2.80415
   D47       -0.79875   0.00055  -0.00669   0.03227   0.02567  -0.77307
   D48       -1.55637  -0.00026  -0.03121   0.05377   0.02262  -1.53375
   D49        2.56778  -0.00020  -0.03072   0.05210   0.02143   2.58921
   D50        0.51957  -0.00065  -0.03165   0.05097   0.01937   0.53894
   D51        1.13531  -0.00002   0.00197  -0.01469  -0.01277   1.12253
   D52       -1.02373   0.00004   0.00246  -0.01636  -0.01396  -1.03769
   D53       -3.07194  -0.00041   0.00152  -0.01749  -0.01602  -3.08796
   D54        2.88123   0.00004   0.02164  -0.04884  -0.02725   2.85398
   D55       -0.30473  -0.00019   0.02528  -0.05822  -0.03300  -0.33772
   D56        0.18883  -0.00021  -0.01149   0.01953   0.00810   0.19693
   D57       -2.99712  -0.00044  -0.00785   0.01015   0.00235  -2.99477
   D58        2.92277   0.00005   0.01458  -0.03240  -0.01793   2.90484
   D59       -0.26141   0.00007   0.01796  -0.03895  -0.02111  -0.28252
   D60        0.25676  -0.00007  -0.01767   0.03845   0.02090   0.27765
   D61       -2.92742  -0.00005  -0.01430   0.03190   0.01771  -2.90971
   D62        1.15903  -0.00089  -0.00575   0.00593   0.00018   1.15921
   D63       -2.93222  -0.00038  -0.00524   0.00749   0.00225  -2.92996
   D64       -0.91237  -0.00042  -0.00531   0.00681   0.00151  -0.91087
   D65       -0.90968  -0.00076  -0.00452  -0.00425  -0.00877  -0.91845
   D66        1.28226  -0.00025  -0.00401  -0.00269  -0.00670   1.27556
   D67       -2.98108  -0.00028  -0.00408  -0.00337  -0.00745  -2.98852
   D68       -3.05944   0.00022  -0.00550   0.02006   0.01456  -3.04488
   D69       -0.86750   0.00073  -0.00499   0.02162   0.01662  -0.85087
   D70        1.15235   0.00069  -0.00506   0.02094   0.01588   1.16823
   D71        1.25438   0.00507   0.02692   0.06094   0.08783   1.34221
   D72       -0.87109   0.00391   0.02503   0.04474   0.06974  -0.80135
   D73       -2.88704   0.00401   0.02396   0.04540   0.06934  -2.81770
   D74       -2.95329   0.00226   0.02700   0.06023   0.08719  -2.86610
   D75        1.20443   0.00109   0.02511   0.04403   0.06909   1.27353
   D76       -0.81152   0.00120   0.02404   0.04469   0.06869  -0.74283
   D77       -0.85386   0.00187   0.02796   0.04091   0.06892  -0.78494
   D78       -2.97933   0.00070   0.02607   0.02470   0.05083  -2.92850
   D79        1.28791   0.00081   0.02500   0.02536   0.05042   1.33833
   D80       -1.20764   0.00040  -0.01323   0.02273   0.00950  -1.19814
   D81        0.94223   0.00034  -0.01453   0.02416   0.00963   0.95186
   D82        2.99470  -0.00023  -0.01485   0.01966   0.00481   2.99951
   D83        2.85700  -0.00016  -0.01210   0.02051   0.00841   2.86541
   D84       -1.27632  -0.00022  -0.01340   0.02193   0.00853  -1.26779
   D85        0.77616  -0.00080  -0.01372   0.01744   0.00371   0.77987
   D86        0.83641   0.00033  -0.01216   0.02364   0.01148   0.84790
   D87        2.98628   0.00027  -0.01346   0.02507   0.01161   2.99789
   D88       -1.24443  -0.00030  -0.01378   0.02057   0.00679  -1.23764
   D89        1.43484  -0.00105  -0.00540   0.00489  -0.00050   1.43433
   D90       -2.72397  -0.00055  -0.00552   0.00519  -0.00032  -2.72430
   D91       -0.65339  -0.00068  -0.00610   0.00492  -0.00118  -0.65457
   D92       -0.69150  -0.00030  -0.00562   0.01089   0.00527  -0.68623
   D93        1.43288   0.00020  -0.00574   0.01118   0.00545   1.43833
   D94       -2.77972   0.00007  -0.00632   0.01091   0.00459  -2.77513
   D95       -2.72224  -0.00032  -0.00575   0.01559   0.00983  -2.71241
   D96       -0.59786   0.00018  -0.00587   0.01589   0.01001  -0.58785
   D97        1.47272   0.00005  -0.00646   0.01561   0.00916   1.48188
   D98       -1.11901  -0.00062  -0.02897   0.03935   0.01037  -1.10864
   D99        2.03594  -0.00041  -0.02969   0.04712   0.01743   2.05337
   D100       3.00917  -0.00051  -0.02831   0.03949   0.01118   3.02035
   D101      -0.11906  -0.00030  -0.02902   0.04726   0.01824  -0.10082
   D102       0.95152   0.00008  -0.02766   0.04181   0.01415   0.96567
   D103      -2.17671   0.00029  -0.02838   0.04958   0.02121  -2.15550
   D104      -1.01340   0.00007   0.00002   0.00973   0.00974  -1.00365
   D105      -3.10973   0.00025   0.00060   0.00778   0.00838  -3.10136
   D106       1.07885   0.00015   0.00062   0.00758   0.00820   1.08705
   D107      -3.12473  -0.00003   0.00039   0.00955   0.00995  -3.11479
   D108       1.06211   0.00015   0.00097   0.00761   0.00858   1.07069
   D109      -1.03248   0.00005   0.00099   0.00741   0.00840  -1.02408
   D110       1.08348  -0.00018   0.00025   0.00830   0.00855   1.09203
   D111      -1.01285   0.00001   0.00083   0.00635   0.00718  -1.00567
   D112      -3.10745  -0.00009   0.00085   0.00615   0.00701  -3.10045
   D113       1.13152  -0.00008  -0.00540   0.00444  -0.00096   1.13056
   D114      -3.05992  -0.00007  -0.00551   0.00498  -0.00053  -3.06045
   D115      -0.97044  -0.00006  -0.00553   0.00508  -0.00045  -0.97089
   D116      -3.02424  -0.00010  -0.00547   0.00451  -0.00096  -3.02520
   D117      -0.93250  -0.00009  -0.00558   0.00506  -0.00052  -0.93302
   D118       1.15698  -0.00007  -0.00560   0.00516  -0.00044   1.15654
   D119      -0.94867  -0.00002  -0.00484   0.00596   0.00113  -0.94755
   D120       1.14307   0.00000  -0.00495   0.00651   0.00156   1.14463
   D121      -3.05064   0.00001  -0.00497   0.00661   0.00164  -3.04900
   D122      -3.12875   0.00011  -0.00042   0.00424   0.00382  -3.12493
   D123       0.01738  -0.00001  -0.00012   0.00147   0.00135   0.01873
   D124      -0.00037  -0.00010   0.00028  -0.00345  -0.00316  -0.00353
   D125      -3.13742  -0.00022   0.00058  -0.00621  -0.00563   3.14014
   D126       3.12822  -0.00010   0.00046  -0.00438  -0.00391   3.12431
   D127      -0.01683  -0.00011   0.00041  -0.00436  -0.00393  -0.02077
   D128      -0.00007   0.00010  -0.00025   0.00332   0.00307   0.00300
   D129       3.13807   0.00008  -0.00030   0.00334   0.00304   3.14111
   D130       2.14898  -0.00010  -0.03979   0.07041   0.03068   2.17966
   D131       0.06275  -0.00046  -0.04239   0.06915   0.02672   0.08947
   D132      -2.01854  -0.00062  -0.04354   0.07081   0.02738  -1.99117
   D133       0.09843   0.00040  -0.03854   0.07270   0.03421   0.13264
   D134      -1.98780   0.00004  -0.04114   0.07144   0.03025  -1.95755
   D135       2.21409  -0.00011  -0.04229   0.07310   0.03091   2.24500
   D136      -2.02645   0.00037  -0.04022   0.07262   0.03234  -1.99410
   D137       2.17051   0.00000  -0.04282   0.07135   0.02838   2.19889
   D138       0.08922  -0.00015  -0.04397   0.07302   0.02904   0.11826
   D139      -2.16069   0.00007   0.03731  -0.06600  -0.02874  -2.18943
   D140       2.06577   0.00040   0.03780  -0.06293  -0.02523   2.04053
   D141      -0.09504   0.00027   0.03777  -0.06357  -0.02578  -0.12082
   D142      -0.14824  -0.00022   0.03542  -0.06605  -0.03065  -0.17889
   D143      -2.20497   0.00011   0.03591  -0.06298  -0.02715  -2.23212
   D144       1.91741  -0.00002   0.03587  -0.06362  -0.02769   1.88972
   D145       1.98228  -0.00018   0.03728  -0.06504  -0.02768   1.95460
   D146      -0.07445   0.00015   0.03777  -0.06197  -0.02418  -0.09863
   D147      -2.23526   0.00002   0.03774  -0.06261  -0.02472  -2.25998
   D148       3.10581   0.00006   0.00030   0.00002   0.00031   3.10612
   D149      -0.01868   0.00007   0.00035   0.00049   0.00084  -0.01784
   D150       0.00120   0.00005   0.00057   0.00027   0.00083   0.00204
   D151      -3.12329   0.00006   0.00062   0.00075   0.00136  -3.12193
   D152      -3.10466  -0.00004  -0.00033   0.00002  -0.00031  -3.10496
   D153       0.02229  -0.00010  -0.00050  -0.00140  -0.00190   0.02039
   D154      -0.00017  -0.00005  -0.00058  -0.00034  -0.00092  -0.00109
   D155       3.12677  -0.00011  -0.00074  -0.00177  -0.00251   3.12426
   D156      -0.01782  -0.00044   0.02968  -0.05653  -0.02692  -0.04474
   D157       2.03551  -0.00029   0.03017  -0.05533  -0.02514   2.01036
   D158      -2.09486   0.00000   0.03121  -0.05450  -0.02336  -2.11822
   D159       2.06399  -0.00012   0.03250  -0.05602  -0.02347   2.04052
   D160      -2.16587   0.00003   0.03300  -0.05481  -0.02169  -2.18756
   D161      -0.01305   0.00032   0.03404  -0.05399  -0.01991  -0.03296
   D162      -2.12451   0.00009   0.03441  -0.05877  -0.02447  -2.14899
   D163      -0.07119   0.00024   0.03491  -0.05757  -0.02269  -0.09388
   D164       2.08163   0.00053   0.03595  -0.05674  -0.02091   2.06072
   D165       0.00066   0.00003  -0.00010   0.00124   0.00114   0.00180
   D166      -3.13838   0.00000   0.00001   0.00041   0.00043  -3.13795
   D167       3.13771   0.00015  -0.00040   0.00402   0.00362   3.14132
   D168      -0.00134   0.00012  -0.00029   0.00319   0.00290   0.00156
   D169       0.00021  -0.00003   0.00004  -0.00100  -0.00096  -0.00075
   D170       3.13910  -0.00003   0.00000  -0.00072  -0.00072   3.13839
   D171      -3.13794  -0.00001   0.00009  -0.00102  -0.00093  -3.13887
   D172       0.00096  -0.00001   0.00004  -0.00074  -0.00069   0.00027
   D173       0.00226   0.00000  -0.00058   0.00114   0.00056   0.00282
   D174      -3.14150   0.00005   0.00032   0.00033   0.00065  -3.14084
   D175       3.12668  -0.00001  -0.00063   0.00065   0.00002   3.12670
   D176      -0.01708   0.00004   0.00027  -0.00016   0.00011  -0.01696
   D177      -0.00429   0.00000   0.00060  -0.00099  -0.00039  -0.00468
   D178       3.13606  -0.00003  -0.00020   0.00030   0.00010   3.13616
   D179      -3.13123   0.00006   0.00077   0.00044   0.00121  -3.13002
   D180       0.00912   0.00003  -0.00003   0.00172   0.00170   0.01082
   D181      -0.00052   0.00003  -0.00011   0.00111   0.00100   0.00048
   D182      -3.14056   0.00001   0.00003   0.00012   0.00015  -3.14041
   D183       3.13852   0.00007  -0.00022   0.00194   0.00171   3.14023
   D184      -0.00152   0.00004  -0.00009   0.00095   0.00087  -0.00065
   D185       0.00008  -0.00004   0.00014  -0.00123  -0.00109  -0.00101
   D186       3.14012  -0.00001   0.00000  -0.00024  -0.00024   3.13988
   D187      -3.13881  -0.00004   0.00018  -0.00151  -0.00133  -3.14013
   D188       0.00123  -0.00001   0.00005  -0.00053  -0.00048   0.00075
   D189       3.09350   0.00000   0.00386  -0.00871  -0.00485   3.08865
   D190      -0.00658  -0.00004   0.00057  -0.00240  -0.00183  -0.00841
   D191      -0.04592  -0.00006   0.00295  -0.00790  -0.00494  -0.05086
   D192       3.13719  -0.00010  -0.00034  -0.00159  -0.00192   3.13527
   D193      -3.09254   0.00000  -0.00386   0.00862   0.00476  -3.08778
   D194       0.00757   0.00004  -0.00058   0.00233   0.00175   0.00932
   D195       0.05030   0.00003  -0.00306   0.00733   0.00427   0.05457
   D196      -3.13277   0.00007   0.00022   0.00103   0.00125  -3.13152
         Item               Value     Threshold  Converged?
 Maximum Force            0.016432     0.000450     NO 
 RMS     Force            0.001629     0.000300     NO 
 Maximum Displacement     0.670284     0.001800     NO 
 RMS     Displacement     0.187938     0.001200     NO 
 Predicted change in Energy=-2.976424D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.389695   -0.763192    0.354156
      2         15           0        0.198856   -2.025675    2.689734
      3          8           0        0.542546   -1.434992    1.235984
      4          8           0        3.662931   -0.432291   -1.304329
      5          8           0        6.898398   -0.469470   -2.503786
      6          8           0       -4.359651   -1.787828    0.324422
      7          8           0       -3.022800   -0.288395    1.633983
      8          8           0       -1.291725   -2.542969    2.498129
      9          8           0        1.113323   -3.320559    2.784031
     10          8           0        3.603655   -0.314241    0.963189
     11          8           0        0.335944   -1.153858    3.847238
     12          7           0       -2.051052   -1.205490   -0.483138
     13          7           0        1.916308    0.697679   -0.345932
     14          7           0       -5.482319    3.801114   -2.728652
     15          6           0       -0.107961   -0.234252    0.851889
     16          6           0        0.970031    0.893088    0.724918
     17          6           0       -0.815357   -0.466062   -0.505464
     18          6           0       -2.135125   -2.300076   -1.432667
     19          6           0        0.242065    2.249379    0.611756
     20          6           0       -1.387379   -3.584595   -1.032243
     21          6           0        1.157442    3.397027    0.864373
     22          6           0        4.961885   -1.036419   -1.201619
     23          6           0       -3.970342    0.535888   -0.534178
     24          6           0       -2.224068   -4.417454   -0.084841
     25          6           0       -1.056621   -4.376622   -2.281640
     26          6           0        5.080537   -2.041796   -2.349241
     27          6           0        3.064955   -0.037041   -0.119744
     28          6           0        6.052191    0.011493   -1.457685
     29          6           0        6.342811   -1.645325   -3.102902
     30          6           0        1.757837    3.553099    2.121137
     31          6           0        1.407058    4.340157   -0.137707
     32          6           0       -5.038124    0.373838   -1.428331
     33          6           0       -3.438746    1.823462   -0.375451
     34          6           0        2.598708    4.636434    2.366349
     35          6           0        2.248952    5.423830    0.111570
     36          6           0       -5.560874    1.438357   -2.140776
     37          6           0       -3.936633    2.910580   -1.070042
     38          6           0        2.845920    5.573296    1.362219
     39          6           0       -5.015568    2.741854   -1.981975
     40          1           0       -0.838408    0.089721    1.651064
     41          1           0        1.562750    0.904619    1.694911
     42          1           0       -0.071474   -0.997500   -1.170911
     43          1           0       -1.021215    0.553138   -0.952367
     44          1           0       -3.224793   -2.563141   -1.578965
     45          1           0       -1.737139   -1.945773   -2.430021
     46          1           0       -0.239198    2.354628   -0.395600
     47          1           0       -0.575024    2.262821    1.382780
     48          1           0       -0.423001   -3.309534   -0.515840
     49          1           0        1.562140    0.710123   -1.274531
     50          1           0        5.082437   -1.522659   -0.196026
     51          1           0       -2.492043   -3.825215    0.824502
     52          1           0       -1.657286   -5.325402    0.232414
     53          1           0       -3.170710   -4.744315   -0.579612
     54          1           0       -0.341802   -3.813372   -2.928750
     55          1           0       -0.588803   -5.351645   -2.002895
     56          1           0       -1.980448   -4.586399   -2.872992
     57          1           0        4.181960   -1.982163   -3.016321
     58          1           0        5.143070   -3.086124   -1.960659
     59          1           0        6.704788    0.173265   -0.562979
     60          1           0        5.611435    0.987409   -1.791134
     61          1           0        7.135867   -2.436345   -3.045549
     62          1           0        6.137032   -1.405635   -4.177726
     63          1           0        1.565433    2.815691    2.916176
     64          1           0        0.941835    4.227826   -1.127953
     65          1           0       -5.482422   -0.631455   -1.552109
     66          1           0       -2.607415    1.975761    0.337099
     67          1           0        3.069220    4.750644    3.354135
     68          1           0        2.442733    6.159601   -0.682450
     69          1           0       -6.399618    1.270845   -2.832511
     70          1           0       -3.495974    3.906398   -0.914440
     71          1           0        3.510846    6.427095    1.557443
     72          1           0       -1.947282   -2.167545    3.088648
     73          1           0        1.668506   -3.361171    3.562705
     74          1           0       -5.227382    4.716313   -2.450273
     75          1           0       -6.349422    3.696553   -3.194832
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0904336      0.0594716      0.0483076
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2691.8742554037 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.681648049625     A.U. after   14 cycles
             Convg  =    0.5235D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.002139361   -0.004925889   -0.005236419
      2       15           0.001339105   -0.002652960    0.001870679
      3        8           0.003849629   -0.006200916    0.000221001
      4        8          -0.000205070   -0.000188931   -0.000620753
      5        8           0.000127311   -0.000373404    0.000117245
      6        8          -0.000503979    0.001864886    0.000491158
      7        8          -0.004683492    0.003201326    0.002495759
      8        8           0.000129429    0.001029943    0.000720266
      9        8           0.001209217    0.000245080   -0.000153071
     10        8           0.000081439   -0.000253604   -0.000819858
     11        8          -0.000271068   -0.000183939   -0.002352205
     12        7          -0.001628163    0.003622545   -0.003148393
     13        7           0.000759234   -0.000307165    0.000437887
     14        7          -0.000754838    0.001437235    0.000305386
     15        6          -0.002518508    0.003531607    0.000277590
     16        6           0.001145139   -0.000836613    0.000860403
     17        6           0.002586356    0.001213500    0.000767301
     18        6          -0.002213210   -0.001725129    0.002705103
     19        6          -0.002574387   -0.000230141    0.000402873
     20        6          -0.000467984   -0.000120952   -0.000441622
     21        6           0.000715093    0.001227650    0.000506163
     22        6           0.001003041    0.000995183    0.003638276
     23        6          -0.001288314    0.000805711    0.000686303
     24        6           0.000276665   -0.000473698   -0.000654694
     25        6           0.000086202   -0.000597065    0.000447357
     26        6           0.002122818    0.000147161   -0.002236239
     27        6          -0.001863015    0.001115326    0.000433954
     28        6          -0.000670206   -0.001629815   -0.000987090
     29        6          -0.000968719    0.001071913   -0.000417649
     30        6           0.000431909   -0.000184965   -0.000444306
     31        6          -0.000158889   -0.000043806   -0.000106327
     32        6           0.000475166   -0.000821558   -0.000512792
     33        6           0.000946594   -0.000967316   -0.000610646
     34        6           0.000028706    0.000007250   -0.000036184
     35        6           0.000217565    0.000089833   -0.000145640
     36        6          -0.000746019   -0.000521751    0.000227209
     37        6           0.000736921    0.000278851   -0.000500120
     38        6          -0.000086053   -0.000070120    0.000170999
     39        6          -0.000143652    0.000293189    0.000163609
     40        1          -0.000438064    0.002882779    0.000313830
     41        1           0.000337691    0.000603853   -0.000799986
     42        1           0.001802080    0.000280781    0.000806968
     43        1           0.000033785    0.000482898    0.000200102
     44        1          -0.000083974   -0.000548481    0.000304720
     45        1          -0.000115975    0.000426592    0.001094087
     46        1           0.000022064   -0.000504271   -0.000340511
     47        1           0.000397693    0.000064684    0.000663912
     48        1           0.000682170    0.000022132   -0.000895982
     49        1           0.000254639    0.000103988   -0.000671753
     50        1           0.000066377   -0.000261252   -0.000646338
     51        1          -0.000647036   -0.000157781    0.000480019
     52        1          -0.000107108   -0.000148760    0.000167099
     53        1           0.000016625    0.000205545   -0.000103315
     54        1           0.000072229   -0.000034385    0.000128703
     55        1          -0.000090087   -0.000158193    0.000137390
     56        1           0.000046330   -0.000010785    0.000178184
     57        1          -0.000610058   -0.000122424    0.000539102
     58        1          -0.000909098   -0.000052990    0.000644341
     59        1          -0.000057947    0.000690314   -0.000147446
     60        1          -0.000111758    0.000537098   -0.000091780
     61        1           0.000180041   -0.000428307    0.000303829
     62        1           0.000244489   -0.000520142    0.000420154
     63        1          -0.000002442   -0.000175228    0.000093418
     64        1           0.000014889    0.000068989   -0.000064556
     65        1           0.000045455    0.000132247    0.000036388
     66        1          -0.000124739    0.000078534    0.000375671
     67        1          -0.000031457    0.000009341    0.000027632
     68        1           0.000001391   -0.000034478   -0.000041390
     69        1           0.000032881   -0.000148877    0.000078528
     70        1           0.000140408   -0.000037568   -0.000006510
     71        1          -0.000042715   -0.000007250   -0.000013915
     72        1           0.000416149   -0.001347740   -0.001064491
     73        1          -0.000448138   -0.000269512   -0.000705522
     74        1          -0.000251903   -0.000524846    0.000260967
     75        1           0.000603777    0.000035043   -0.000184063
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006200916 RMS     0.001216984

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.013123949 RMS     0.001375876
 Search for a local minimum.
 Step number  15 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   14   15
 DE= -3.68D-04 DEPred=-2.98D-03 R= 1.24D-01
 Trust test= 1.24D-01 RLast= 3.82D-01 DXMaxT set to 1.32D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00083   0.00235   0.00262   0.00375   0.00379
     Eigenvalues ---    0.00419   0.00524   0.00651   0.00705   0.00751
     Eigenvalues ---    0.00868   0.00900   0.01016   0.01121   0.01320
     Eigenvalues ---    0.01404   0.01552   0.01554   0.01578   0.01917
     Eigenvalues ---    0.01974   0.02024   0.02062   0.02141   0.02153
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02160   0.02234
     Eigenvalues ---    0.02536   0.02863   0.02960   0.03182   0.03468
     Eigenvalues ---    0.03747   0.03841   0.03885   0.04107   0.04143
     Eigenvalues ---    0.04616   0.04724   0.04867   0.04920   0.05029
     Eigenvalues ---    0.05170   0.05271   0.05389   0.05434   0.05581
     Eigenvalues ---    0.05604   0.05613   0.05642   0.05670   0.05689
     Eigenvalues ---    0.05765   0.05889   0.06079   0.06210   0.06259
     Eigenvalues ---    0.06610   0.07278   0.08302   0.08526   0.09253
     Eigenvalues ---    0.09770   0.09983   0.10220   0.10353   0.11042
     Eigenvalues ---    0.11435   0.11601   0.11877   0.12772   0.12860
     Eigenvalues ---    0.13127   0.13247   0.13343   0.13857   0.14411
     Eigenvalues ---    0.14842   0.15419   0.15850   0.15963   0.15992
     Eigenvalues ---    0.15996   0.15998   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16011   0.16037
     Eigenvalues ---    0.16087   0.16248   0.16519   0.16645   0.17742
     Eigenvalues ---    0.19042   0.19415   0.20721   0.20888   0.21027
     Eigenvalues ---    0.21692   0.21951   0.21999   0.22000   0.22000
     Eigenvalues ---    0.22256   0.22549   0.22733   0.22843   0.23371
     Eigenvalues ---    0.23542   0.24731   0.24922   0.24939   0.24973
     Eigenvalues ---    0.24979   0.24987   0.25329   0.27161   0.27778
     Eigenvalues ---    0.28204   0.28444   0.29174   0.29237   0.29467
     Eigenvalues ---    0.29517   0.29961   0.30905   0.31570   0.31730
     Eigenvalues ---    0.32697   0.33857   0.33879   0.33933   0.33978
     Eigenvalues ---    0.34081   0.34089   0.34121   0.34168   0.34191
     Eigenvalues ---    0.34207   0.34210   0.34216   0.34225   0.34236
     Eigenvalues ---    0.34251   0.34349   0.34370   0.34390   0.34403
     Eigenvalues ---    0.34506   0.34632   0.34765   0.35087   0.35160
     Eigenvalues ---    0.35173   0.35183   0.35203   0.35247   0.35255
     Eigenvalues ---    0.35270   0.35278   0.35680   0.36559   0.38310
     Eigenvalues ---    0.38448   0.39225   0.39613   0.42073   0.42115
     Eigenvalues ---    0.42344   0.42818   0.43587   0.44957   0.45468
     Eigenvalues ---    0.45752   0.45869   0.46202   0.46463   0.46469
     Eigenvalues ---    0.46478   0.46478   0.46484   0.46488   0.47316
     Eigenvalues ---    0.47631   0.48140   0.48413   0.50222   0.51009
     Eigenvalues ---    0.51243   0.53243   0.57022   0.70083   0.75426
     Eigenvalues ---    0.91151   0.93331   0.95307   1.072041000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-2.71096984D-03 EMin= 8.26542027D-04
 Quartic linear search produced a step of -0.51946.
 Iteration  1 RMS(Cart)=  0.16833132 RMS(Int)=  0.00410387
 Iteration  2 RMS(Cart)=  0.00838648 RMS(Int)=  0.00022398
 Iteration  3 RMS(Cart)=  0.00002478 RMS(Int)=  0.00022367
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00022367
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66684   0.00088  -0.00125   0.00253   0.00128   2.66813
    R2        2.67114   0.00345  -0.00115   0.00610   0.00495   2.67609
    R3        3.09861  -0.00370  -0.00513   0.00440  -0.00072   3.09788
    R4        3.16995  -0.00027   0.00140  -0.00718  -0.00578   3.16418
    R5        3.03560  -0.00264  -0.00328  -0.00091  -0.00419   3.03140
    R6        3.00350   0.00046   0.00150  -0.00242  -0.00093   3.00257
    R7        3.00096  -0.00031   0.00020   0.00004   0.00024   3.00120
    R8        2.75062  -0.00178  -0.00002  -0.00404  -0.00406   2.74656
    R9        2.68079  -0.01122  -0.00497  -0.00757  -0.01254   2.66825
   R10        2.71411  -0.00045  -0.00104   0.00042  -0.00062   2.71349
   R11        2.61646  -0.00057  -0.00143   0.00134  -0.00009   2.61638
   R12        2.70021  -0.00040  -0.00164   0.00179   0.00040   2.70061
   R13        2.70584  -0.00001  -0.00234   0.00227   0.00036   2.70620
   R14        1.81198  -0.00006  -0.00084  -0.00061  -0.00145   1.81053
   R15        1.80883  -0.00024  -0.00005  -0.00250  -0.00255   1.80627
   R16        2.34492  -0.00076   0.00013  -0.00056  -0.00043   2.34449
   R17        2.72160  -0.00664  -0.00414  -0.00921  -0.01335   2.70825
   R18        2.74290  -0.00529  -0.00412  -0.01160  -0.01572   2.72718
   R19        2.72563   0.00044  -0.00351   0.00608   0.00258   2.72820
   R20        2.61190   0.00169  -0.00371   0.00635   0.00264   2.61455
   R21        1.87824   0.00069  -0.00129   0.00163   0.00034   1.87858
   R22        2.60304  -0.00110  -0.00558   0.00220  -0.00338   2.59966
   R23        1.87081   0.00064  -0.00140   0.00138  -0.00001   1.87079
   R24        1.87085   0.00063  -0.00140   0.00136  -0.00004   1.87081
   R25        2.95734  -0.00031  -0.00262   0.00311   0.00050   2.95783
   R26        2.92545  -0.00199  -0.00393   0.00458   0.00066   2.92611
   R27        2.13563  -0.00070  -0.00041   0.00037  -0.00004   2.13560
   R28        2.91671  -0.00057  -0.00100   0.00140   0.00040   2.91711
   R29        2.14826  -0.00075  -0.00070  -0.00014  -0.00084   2.14742
   R30        2.13682  -0.00140   0.00035  -0.00387  -0.00352   2.13330
   R31        2.13871  -0.00051  -0.00042  -0.00020  -0.00061   2.13809
   R32        2.90886  -0.00131  -0.00242  -0.00246  -0.00488   2.90398
   R33        2.13630  -0.00017  -0.00011   0.00064   0.00053   2.13683
   R34        2.13684  -0.00111  -0.00049  -0.00154  -0.00203   2.13481
   R35        2.81488  -0.00139  -0.00132  -0.00259  -0.00391   2.81097
   R36        2.11907   0.00040   0.00001   0.00214   0.00215   2.12122
   R37        2.12314   0.00077  -0.00044   0.00417   0.00374   2.12688
   R38        2.86047  -0.00063  -0.00007  -0.00260  -0.00267   2.85780
   R39        2.86448  -0.00116  -0.00107  -0.00325  -0.00432   2.86016
   R40        2.13159  -0.00095   0.00068  -0.00184  -0.00115   2.13043
   R41        2.64851  -0.00047  -0.00053  -0.00009  -0.00062   2.64789
   R42        2.64289   0.00012  -0.00033   0.00103   0.00070   2.64359
   R43        2.89190   0.00077  -0.00446   0.01321   0.00833   2.90023
   R44        2.89841   0.00114  -0.00242   0.01021   0.00753   2.90594
   R45        2.12305  -0.00068   0.00047  -0.00276  -0.00229   2.12076
   R46        2.64961   0.00044  -0.00125   0.00276   0.00151   2.65112
   R47        2.64942   0.00016  -0.00093   0.00204   0.00110   2.65052
   R48        2.11232   0.00045   0.00022   0.00078   0.00100   2.11332
   R49        2.10962  -0.00006  -0.00003   0.00081   0.00078   2.11040
   R50        2.11089   0.00009  -0.00110   0.00238   0.00128   2.11217
   R51        2.11021  -0.00010   0.00010   0.00029   0.00039   2.11060
   R52        2.11043  -0.00010  -0.00003   0.00044   0.00040   2.11083
   R53        2.11038  -0.00003   0.00001   0.00057   0.00057   2.11095
   R54        2.87743   0.00035  -0.00103   0.00447   0.00348   2.88091
   R55        2.11784  -0.00076   0.00054  -0.00397  -0.00342   2.11441
   R56        2.10899   0.00013  -0.00042   0.00223   0.00181   2.11080
   R57        2.11493  -0.00007  -0.00004   0.00092   0.00088   2.11582
   R58        2.11942  -0.00052   0.00005  -0.00191  -0.00186   2.11756
   R59        2.11948  -0.00048   0.00002  -0.00161  -0.00159   2.11789
   R60        2.11704  -0.00013  -0.00008   0.00061   0.00053   2.11757
   R61        2.63263   0.00008  -0.00002   0.00046   0.00044   2.63307
   R62        2.08117  -0.00007  -0.00002   0.00019   0.00017   2.08134
   R63        2.63566  -0.00015   0.00000  -0.00043  -0.00044   2.63522
   R64        2.07839   0.00006  -0.00010   0.00071   0.00061   2.07900
   R65        2.61442  -0.00053  -0.00029  -0.00103  -0.00132   2.61309
   R66        2.09012   0.00013  -0.00050   0.00142   0.00092   2.09104
   R67        2.61314  -0.00043  -0.00032  -0.00082  -0.00114   2.61200
   R68        2.08901   0.00031  -0.00015   0.00163   0.00149   2.09050
   R69        2.63690   0.00002   0.00005  -0.00023  -0.00018   2.63672
   R70        2.07882   0.00004  -0.00005   0.00053   0.00048   2.07931
   R71        2.63401   0.00013   0.00009   0.00033   0.00042   2.63443
   R72        2.07816   0.00005  -0.00007   0.00065   0.00058   2.07874
   R73        2.68692  -0.00125  -0.00104   0.00081  -0.00023   2.68669
   R74        2.07874  -0.00002  -0.00011   0.00043   0.00033   2.07907
   R75        2.68859  -0.00127  -0.00104   0.00053  -0.00051   2.68808
   R76        2.07874  -0.00004  -0.00011   0.00041   0.00030   2.07904
   R77        2.07802   0.00003   0.00000   0.00048   0.00048   2.07850
    A1        2.02791   0.00002   0.00063  -0.00043   0.00016   2.02807
    A2        1.93318  -0.00129  -0.00026  -0.00637  -0.00668   1.92651
    A3        1.88937   0.00082   0.00207   0.00507   0.00715   1.89652
    A4        1.91882  -0.00540  -0.00464  -0.00250  -0.00717   1.91166
    A5        1.88515   0.00302   0.00397  -0.00270   0.00130   1.88645
    A6        1.79371   0.00358  -0.00180   0.00834   0.00655   1.80025
    A7        1.78363  -0.00047   0.00551  -0.00788  -0.00239   1.78125
    A8        1.80325   0.00036  -0.00090   0.00096   0.00003   1.80328
    A9        2.07063  -0.00206   0.00509  -0.01254  -0.00746   2.06317
   A10        1.85649   0.00017  -0.00138  -0.00972  -0.01109   1.84540
   A11        1.95966   0.00078  -0.00699   0.01569   0.00874   1.96840
   A12        1.96810   0.00122  -0.00104   0.01080   0.00980   1.97790
   A13        2.04672  -0.01312  -0.01265   0.00812  -0.00454   2.04218
   A14        2.03699  -0.00073  -0.00449  -0.00066  -0.00514   2.03185
   A15        1.93152  -0.00001  -0.00091   0.00394   0.00228   1.93380
   A16        2.02585   0.00023  -0.00203   0.01103   0.00900   2.03485
   A17        2.00083   0.00034   0.00072   0.00497   0.00570   2.00652
   A18        2.17716  -0.00351   0.00766  -0.01888  -0.01119   2.16597
   A19        2.08309   0.00297  -0.00215   0.01220   0.01012   2.09321
   A20        2.01167   0.00069  -0.00333   0.00624   0.00298   2.01465
   A21        2.08949   0.00003   0.00110   0.01287   0.01272   2.10221
   A22        2.04673   0.00005   0.00328   0.00953   0.01151   2.05824
   A23        2.04393  -0.00002   0.00326   0.01015   0.01210   2.05603
   A24        2.06146  -0.00005   0.00217   0.01010   0.01134   2.07280
   A25        2.06101  -0.00004   0.00221   0.01016   0.01144   2.07245
   A26        2.04383   0.00006   0.00451   0.00895   0.01243   2.05627
   A27        1.89213   0.00158   0.00236  -0.00459  -0.00222   1.88991
   A28        1.89672  -0.00120  -0.00588   0.00137  -0.00450   1.89222
   A29        1.92576  -0.00231  -0.00855  -0.00744  -0.01598   1.90978
   A30        1.92996   0.00194   0.00182   0.00379   0.00558   1.93554
   A31        1.87139   0.00044   0.00251   0.00665   0.00912   1.88051
   A32        1.94724  -0.00037   0.00762   0.00003   0.00759   1.95482
   A33        1.99826  -0.00042   0.00000  -0.00189  -0.00192   1.99634
   A34        1.95417   0.00010  -0.00084   0.00874   0.00790   1.96207
   A35        1.86795  -0.00009  -0.00028  -0.00569  -0.00599   1.86196
   A36        1.89028   0.00077   0.00006   0.00113   0.00119   1.89146
   A37        1.87258  -0.00029   0.00150  -0.00558  -0.00409   1.86849
   A38        1.87502  -0.00009  -0.00036   0.00287   0.00253   1.87755
   A39        2.04356  -0.00607   0.00068   0.00364   0.00433   2.04789
   A40        1.90951  -0.00116  -0.00624  -0.00646  -0.01270   1.89681
   A41        1.88853   0.00370   0.00587  -0.00695  -0.00111   1.88742
   A42        1.86059   0.00447  -0.00212   0.00100  -0.00110   1.85949
   A43        1.86972  -0.00015   0.00176   0.00568   0.00745   1.87717
   A44        1.88654  -0.00054  -0.00002   0.00362   0.00356   1.89010
   A45        2.01638   0.00039  -0.00001   0.00297   0.00296   2.01934
   A46        1.89228  -0.00100   0.00173  -0.00509  -0.00338   1.88890
   A47        1.89687   0.00032  -0.00469   0.00223  -0.00246   1.89440
   A48        1.88358   0.00102   0.00099   0.00508   0.00608   1.88966
   A49        1.89646  -0.00091   0.00100  -0.00794  -0.00693   1.88953
   A50        1.87342   0.00017   0.00111   0.00287   0.00399   1.87740
   A51        1.95493   0.00074  -0.00450   0.00908   0.00458   1.95951
   A52        1.92918  -0.00011   0.00208  -0.00390  -0.00182   1.92736
   A53        1.87885  -0.00006   0.00072   0.00152   0.00223   1.88108
   A54        1.92173  -0.00055   0.00126  -0.00783  -0.00656   1.91517
   A55        1.89792  -0.00019  -0.00020   0.00343   0.00321   1.90113
   A56        1.87889   0.00015   0.00077  -0.00236  -0.00159   1.87730
   A57        1.93205   0.00018  -0.00001   0.00145   0.00144   1.93350
   A58        1.90457  -0.00045   0.00018  -0.00327  -0.00310   1.90147
   A59        1.90807   0.00003   0.00089  -0.00231  -0.00143   1.90664
   A60        1.92730   0.00044  -0.00016   0.00126   0.00110   1.92840
   A61        1.89674  -0.00015  -0.00074   0.00311   0.00238   1.89912
   A62        1.89463  -0.00006  -0.00015  -0.00029  -0.00044   1.89419
   A63        2.09569   0.00073  -0.00170   0.00517   0.00348   2.09917
   A64        2.10334  -0.00070   0.00095  -0.00380  -0.00285   2.10049
   A65        2.08397  -0.00003   0.00080  -0.00143  -0.00063   2.08334
   A66        1.86799  -0.00011  -0.00022  -0.00739  -0.00716   1.86083
   A67        1.92153   0.00001   0.00113  -0.00547  -0.00399   1.91754
   A68        1.92102   0.00024   0.00020   0.00348   0.00340   1.92441
   A69        1.84267  -0.00052   0.00132  -0.00062  -0.00084   1.84183
   A70        1.95906   0.00015  -0.00161   0.00521   0.00407   1.96313
   A71        1.94858   0.00019  -0.00073   0.00396   0.00372   1.95230
   A72        2.10810  -0.00021   0.00047  -0.00014   0.00032   2.10842
   A73        2.11767   0.00090  -0.00164   0.00316   0.00152   2.11919
   A74        2.05680  -0.00069   0.00118  -0.00310  -0.00192   2.05488
   A75        1.92854  -0.00045  -0.00028  -0.00044  -0.00072   1.92782
   A76        1.92275  -0.00007   0.00049  -0.00212  -0.00163   1.92112
   A77        1.93072   0.00025  -0.00052   0.00195   0.00143   1.93215
   A78        1.89805  -0.00008  -0.00068  -0.00098  -0.00166   1.89638
   A79        1.88831   0.00037   0.00106   0.00125   0.00231   1.89061
   A80        1.89457  -0.00001  -0.00006   0.00037   0.00031   1.89488
   A81        1.93240  -0.00008   0.00001  -0.00049  -0.00048   1.93191
   A82        1.91969  -0.00019  -0.00021  -0.00161  -0.00183   1.91786
   A83        1.93275  -0.00017   0.00037  -0.00163  -0.00126   1.93149
   A84        1.89321   0.00012  -0.00008   0.00091   0.00084   1.89405
   A85        1.89382   0.00015   0.00001   0.00128   0.00129   1.89510
   A86        1.89093   0.00019  -0.00011   0.00167   0.00156   1.89249
   A87        1.83837  -0.00004   0.00022   0.00495   0.00352   1.84189
   A88        1.92757  -0.00007  -0.00099   0.00429   0.00367   1.93124
   A89        1.93692  -0.00033   0.00042  -0.01481  -0.01383   1.92308
   A90        1.93500   0.00012  -0.00140   0.00576   0.00487   1.93987
   A91        1.94931  -0.00006   0.00111  -0.00942  -0.00793   1.94138
   A92        1.87755   0.00035   0.00057   0.00894   0.00927   1.88682
   A93        2.08909  -0.00048   0.00074  -0.00477  -0.00403   2.08506
   A94        1.95051   0.00014   0.00011   0.00049   0.00060   1.95111
   A95        2.24254   0.00033  -0.00073   0.00445   0.00371   2.24625
   A96        1.88940   0.00030   0.00124   0.00603   0.00604   1.89543
   A97        1.86356  -0.00013   0.00043  -0.00328  -0.00245   1.86112
   A98        1.88385  -0.00016  -0.00171  -0.00171  -0.00300   1.88084
   A99        1.96038  -0.00035   0.00083  -0.01031  -0.00910   1.95128
   A100       1.94420  -0.00002  -0.00037   0.00354   0.00333   1.94752
   A101       1.91884   0.00037  -0.00048   0.00572   0.00513   1.92397
   A102       1.90539   0.00024   0.00073   0.00053   0.00047   1.90586
   A103       1.85815  -0.00016  -0.00067   0.00009  -0.00040   1.85775
   A104       1.87235  -0.00021   0.00043  -0.00521  -0.00444   1.86791
   A105       1.95759   0.00005  -0.00093   0.00423   0.00347   1.96105
   A106       1.95877  -0.00028   0.00132  -0.00690  -0.00541   1.95335
   A107       1.90693   0.00035  -0.00093   0.00715   0.00615   1.91308
   A108       2.09786   0.00003  -0.00032   0.00044   0.00012   2.09798
   A109       2.09201   0.00011  -0.00034   0.00118   0.00084   2.09285
   A110       2.09331  -0.00015   0.00065  -0.00161  -0.00096   2.09236
   A111       2.09860   0.00012  -0.00047   0.00118   0.00072   2.09932
   A112       2.09525  -0.00011   0.00026  -0.00143  -0.00117   2.09409
   A113       2.08933  -0.00001   0.00021   0.00024   0.00045   2.08977
   A114       2.12612   0.00007  -0.00040   0.00116   0.00077   2.12689
   A115       2.07411  -0.00009   0.00040  -0.00134  -0.00095   2.07316
   A116       2.08282   0.00002   0.00000   0.00017   0.00018   2.08300
   A117       2.12775   0.00013  -0.00070   0.00180   0.00109   2.12885
   A118       2.07675  -0.00019   0.00049  -0.00268  -0.00219   2.07456
   A119       2.07857   0.00005   0.00022   0.00085   0.00107   2.07964
   A120       2.09713   0.00006  -0.00014   0.00052   0.00038   2.09751
   A121       2.09087  -0.00003   0.00002  -0.00021  -0.00019   2.09068
   A122       2.09518  -0.00003   0.00012  -0.00030  -0.00019   2.09499
   A123       2.09694  -0.00008  -0.00005  -0.00021  -0.00026   2.09669
   A124       2.09112   0.00003   0.00008   0.00005   0.00013   2.09125
   A125       2.09512   0.00005  -0.00003   0.00016   0.00013   2.09525
   A126       2.09783   0.00009  -0.00079   0.00091   0.00013   2.09795
   A127       2.08835   0.00010   0.00039   0.00034   0.00072   2.08907
   A128       2.09701  -0.00018   0.00040  -0.00124  -0.00085   2.09616
   A129       2.09644   0.00006  -0.00054   0.00042  -0.00012   2.09633
   A130       2.09025   0.00010   0.00014   0.00049   0.00063   2.09088
   A131       2.09649  -0.00015   0.00040  -0.00092  -0.00052   2.09597
   A132       2.09186  -0.00011   0.00017  -0.00050  -0.00033   2.09153
   A133       2.09517   0.00006  -0.00005   0.00033   0.00028   2.09545
   A134       2.09616   0.00005  -0.00013   0.00017   0.00004   2.09620
   A135       2.11120  -0.00018  -0.00064   0.00067   0.00002   2.11122
   A136       2.10972  -0.00015  -0.00056   0.00083   0.00025   2.10998
   A137       2.06139   0.00033   0.00125  -0.00120   0.00005   2.06143
    D1       -2.99512   0.00232   0.01398   0.04904   0.06294  -2.93218
    D2        0.31506   0.00114  -0.00388   0.05159   0.04773   0.36279
    D3       -0.73026  -0.00296   0.01095   0.04146   0.05239  -0.67787
    D4        2.57992  -0.00414  -0.00691   0.04401   0.03718   2.61710
    D5        1.27343   0.00005   0.01266   0.04154   0.05415   1.32758
    D6       -1.69957  -0.00113  -0.00520   0.04410   0.03894  -1.66063
    D7       -0.29307   0.00048  -0.00191  -0.03329  -0.03522  -0.32828
    D8        2.80970   0.00037  -0.00157  -0.03598  -0.03756   2.77214
    D9       -2.50228  -0.00205  -0.00669  -0.03429  -0.04097  -2.54325
   D10        0.60049  -0.00216  -0.00635  -0.03697  -0.04331   0.55717
   D11        1.75293   0.00110  -0.00222  -0.03430  -0.03651   1.71642
   D12       -1.42749   0.00100  -0.00188  -0.03699  -0.03886  -1.46634
   D13        1.23781  -0.00172  -0.00914   0.00380  -0.00535   1.23246
   D14       -3.11972  -0.00158  -0.00909  -0.00897  -0.01805  -3.13777
   D15       -0.92733  -0.00106  -0.00774  -0.00238  -0.01012  -0.93745
   D16       -2.13140   0.00184  -0.04616  -0.06890  -0.11505  -2.24645
   D17        2.26673   0.00158  -0.04681  -0.06382  -0.11067   2.15606
   D18        0.10617  -0.00055  -0.04029  -0.08045  -0.12071  -0.01454
   D19        2.21567  -0.00086   0.03373   0.09188   0.12560   2.34128
   D20       -2.19645  -0.00118   0.03895   0.08031   0.11928  -2.07716
   D21       -0.04115   0.00068   0.02864   0.10001   0.12863   0.08749
   D22        1.98703  -0.00124  -0.00169  -0.07008  -0.07175   1.91528
   D23       -2.19766   0.00133  -0.00155  -0.06740  -0.06894  -2.26660
   D24       -0.05748  -0.00140  -0.00126  -0.07122  -0.07250  -0.12998
   D25        2.59799   0.00025   0.00284   0.01258   0.01608   2.61407
   D26       -1.69073  -0.00042   0.00484   0.00513   0.00931  -1.68142
   D27        0.46459   0.00000   0.00482   0.00878   0.01360   0.47819
   D28       -0.10514   0.00002   0.00320   0.01163   0.01484  -0.09030
   D29        2.99130  -0.00003   0.00585   0.01553   0.02137   3.01267
   D30        0.15721   0.00001  -0.00765  -0.04098  -0.04887   0.10834
   D31        2.27149  -0.00031  -0.00572  -0.05176  -0.05776   2.21373
   D32       -1.94935  -0.00004  -0.00693  -0.04768  -0.05459  -2.00394
   D33       -0.07044   0.00010  -0.00410  -0.01506  -0.01916  -0.08960
   D34       -2.18714   0.00000  -0.00300  -0.02047  -0.02333  -2.21047
   D35        2.05611  -0.00022  -0.00181  -0.02622  -0.02807   2.02805
   D36        1.03330  -0.00345  -0.03694   0.04085   0.00398   1.03728
   D37       -3.13168  -0.00281  -0.04429   0.03957  -0.00467  -3.13635
   D38       -1.08015  -0.00199  -0.04449   0.03637  -0.00802  -1.08817
   D39       -2.27071  -0.00209  -0.01969   0.03904   0.01927  -2.25145
   D40       -0.15251  -0.00145  -0.02705   0.03775   0.01062  -0.14189
   D41        1.89902  -0.00063  -0.02724   0.03455   0.00727   1.90629
   D42       -1.93149  -0.00078   0.00138  -0.05789  -0.05638  -1.98787
   D43        0.18439   0.00005   0.00399  -0.05314  -0.04903   0.13536
   D44        2.21547  -0.00012   0.00371  -0.05130  -0.04746   2.16801
   D45        1.36315  -0.00143  -0.01566  -0.05310  -0.06889   1.29427
   D46       -2.80415  -0.00060  -0.01305  -0.04835  -0.06154  -2.86569
   D47       -0.77307  -0.00076  -0.01334  -0.04651  -0.05997  -0.83304
   D48       -1.53375   0.00017  -0.01175  -0.07791  -0.08975  -1.62351
   D49        2.58921  -0.00062  -0.01113  -0.08510  -0.09633   2.49289
   D50        0.53894  -0.00051  -0.01006  -0.08994  -0.10007   0.43887
   D51        1.12253   0.00028   0.00663  -0.00368   0.00303   1.12556
   D52       -1.03769  -0.00051   0.00725  -0.01087  -0.00354  -1.04123
   D53       -3.08796  -0.00040   0.00832  -0.01571  -0.00729  -3.09525
   D54        2.85398  -0.00002   0.01416   0.04146   0.05571   2.90968
   D55       -0.33772  -0.00010   0.01714   0.04549   0.06273  -0.27499
   D56        0.19693  -0.00015  -0.00421  -0.03249  -0.03680   0.16013
   D57       -2.99477  -0.00023  -0.00122  -0.02846  -0.02978  -3.02454
   D58        2.90484  -0.00005   0.00931   0.02726   0.03676   2.94160
   D59       -0.28252  -0.00001   0.01097   0.03512   0.04628  -0.23625
   D60        0.27765   0.00001  -0.01086  -0.03467  -0.04571   0.23195
   D61       -2.90971   0.00005  -0.00920  -0.02681  -0.03619  -2.94590
   D62        1.15921   0.00044  -0.00010  -0.02404  -0.02412   1.13509
   D63       -2.92996   0.00087  -0.00117  -0.01296  -0.01413  -2.94409
   D64       -0.91087   0.00101  -0.00078  -0.01192  -0.01270  -0.92357
   D65       -0.91845  -0.00021   0.00456  -0.02512  -0.02054  -0.93899
   D66        1.27556   0.00022   0.00348  -0.01405  -0.01055   1.26501
   D67       -2.98852   0.00036   0.00387  -0.01301  -0.00912  -2.99765
   D68       -3.04488  -0.00120  -0.00756  -0.03164  -0.03922  -3.08411
   D69       -0.85087  -0.00077  -0.00864  -0.02057  -0.02923  -0.88011
   D70        1.16823  -0.00063  -0.00825  -0.01953  -0.02780   1.14042
   D71        1.34221  -0.00443  -0.04563  -0.03796  -0.08359   1.25862
   D72       -0.80135  -0.00234  -0.03623  -0.03275  -0.06897  -0.87032
   D73       -2.81770  -0.00381  -0.03602  -0.04011  -0.07612  -2.89382
   D74       -2.86610  -0.00209  -0.04529  -0.04047  -0.08578  -2.95188
   D75        1.27353   0.00000  -0.03589  -0.03527  -0.07116   1.20237
   D76       -0.74283  -0.00147  -0.03568  -0.04263  -0.07831  -0.82113
   D77       -0.78494  -0.00049  -0.03580  -0.02958  -0.06540  -0.85034
   D78       -2.92850   0.00160  -0.02640  -0.02437  -0.05078  -2.97928
   D79        1.33833   0.00013  -0.02619  -0.03173  -0.05793   1.28040
   D80       -1.19814   0.00018  -0.00494  -0.02816  -0.03309  -1.23123
   D81        0.95186  -0.00008  -0.00500  -0.03465  -0.03965   0.91221
   D82        2.99951   0.00001  -0.00250  -0.03876  -0.04126   2.95825
   D83        2.86541   0.00008  -0.00437  -0.03287  -0.03724   2.82816
   D84       -1.26779  -0.00018  -0.00443  -0.03936  -0.04380  -1.31158
   D85        0.77987  -0.00010  -0.00193  -0.04347  -0.04541   0.73446
   D86        0.84790   0.00007  -0.00597  -0.02841  -0.03437   0.81353
   D87        2.99789  -0.00019  -0.00603  -0.03490  -0.04092   2.95697
   D88       -1.23764  -0.00011  -0.00353  -0.03901  -0.04253  -1.28017
   D89        1.43433  -0.00058   0.00026  -0.03538  -0.03512   1.39922
   D90       -2.72430  -0.00021   0.00017  -0.03503  -0.03487  -2.75916
   D91       -0.65457  -0.00052   0.00061  -0.03866  -0.03804  -0.69261
   D92       -0.68623  -0.00032  -0.00274  -0.03463  -0.03738  -0.72361
   D93        1.43833   0.00006  -0.00283  -0.03428  -0.03713   1.40120
   D94       -2.77513  -0.00026  -0.00238  -0.03791  -0.04030  -2.81543
   D95       -2.71241  -0.00059  -0.00511  -0.03656  -0.04166  -2.75407
   D96       -0.58785  -0.00022  -0.00520  -0.03621  -0.04141  -0.62926
   D97        1.48188  -0.00053  -0.00476  -0.03984  -0.04459   1.43729
   D98       -1.10864  -0.00036  -0.00539  -0.08886  -0.09425  -1.20289
   D99        2.05337  -0.00030  -0.00906  -0.08526  -0.09432   1.95905
   D100       3.02035  -0.00034  -0.00581  -0.08455  -0.09036   2.93000
   D101      -0.10082  -0.00029  -0.00948  -0.08095  -0.09043  -0.19125
   D102       0.96567  -0.00011  -0.00735  -0.07921  -0.08656   0.87912
   D103      -2.15550  -0.00005  -0.01102  -0.07561  -0.08663  -2.24213
   D104      -1.00365  -0.00036  -0.00506  -0.00818  -0.01325  -1.01690
   D105      -3.10136   0.00007  -0.00435  -0.00531  -0.00966  -3.11102
   D106       1.08705  -0.00003  -0.00426  -0.00565  -0.00991   1.07715
   D107      -3.11479  -0.00021  -0.00517  -0.00587  -0.01104  -3.12582
   D108       1.07069   0.00022  -0.00446  -0.00299  -0.00745   1.06324
   D109      -1.02408   0.00012  -0.00436  -0.00333  -0.00770  -1.03178
   D110       1.09203  -0.00031  -0.00444  -0.00817  -0.01261   1.07942
   D111      -1.00567   0.00012  -0.00373  -0.00530  -0.00903  -1.01470
   D112      -3.10045   0.00002  -0.00364  -0.00564  -0.00927  -3.10972
   D113       1.13056  -0.00019   0.00050  -0.01641  -0.01591   1.11465
   D114      -3.06045  -0.00022   0.00027  -0.01663  -0.01635  -3.07680
   D115      -0.97089  -0.00022   0.00023  -0.01662  -0.01638  -0.98728
   D116      -3.02520   0.00003   0.00050  -0.01594  -0.01544  -3.04064
   D117      -0.93302   0.00000   0.00027  -0.01616  -0.01588  -0.94890
   D118       1.15654   0.00000   0.00023  -0.01614  -0.01591   1.14062
   D119      -0.94755   0.00006  -0.00058  -0.01157  -0.01216  -0.95971
   D120       1.14463   0.00004  -0.00081  -0.01179  -0.01260   1.13203
   D121      -3.04900   0.00004  -0.00085  -0.01178  -0.01263  -3.06163
   D122      -3.12493   0.00004  -0.00199   0.00187  -0.00012  -3.12505
   D123       0.01873  -0.00002  -0.00070  -0.00077  -0.00148   0.01725
   D124      -0.00353  -0.00002   0.00164  -0.00172  -0.00008  -0.00361
   D125       3.14014  -0.00009   0.00292  -0.00436  -0.00144   3.13870
   D126       3.12431  -0.00003   0.00203  -0.00183   0.00019   3.12450
   D127      -0.02077  -0.00006   0.00204  -0.00267  -0.00063  -0.02140
   D128       0.00300   0.00002  -0.00159   0.00166   0.00007   0.00307
   D129       3.14111  -0.00001  -0.00158   0.00083  -0.00075   3.14036
   D130       2.17966  -0.00019  -0.01594  -0.09576  -0.11173   2.06792
   D131       0.08947  -0.00028  -0.01388  -0.10779  -0.12160  -0.03213
   D132      -1.99117  -0.00047  -0.01422  -0.11222  -0.12663  -2.11780
   D133       0.13264   0.00010  -0.01777  -0.08569  -0.10342   0.02922
   D134      -1.95755   0.00001  -0.01571  -0.09772  -0.11329  -2.07083
   D135       2.24500  -0.00018  -0.01606  -0.10216  -0.11832   2.12669
   D136      -1.99410   0.00012  -0.01680  -0.09318  -0.10983  -2.10393
   D137       2.19889   0.00003  -0.01474  -0.10522  -0.11969   2.07920
   D138       0.11826  -0.00016  -0.01509  -0.10965  -0.12472  -0.00646
   D139      -2.18943   0.00032   0.01493   0.09168   0.10670  -2.08273
   D140       2.04053   0.00050   0.01311   0.09793   0.11124   2.15177
   D141      -0.12082   0.00030   0.01339   0.09543   0.10879  -0.01203
   D142      -0.17889  -0.00009   0.01592   0.08009   0.09601  -0.08288
   D143      -2.23212   0.00009   0.01410   0.08635   0.10055  -2.13157
   D144       1.88972  -0.00011   0.01439   0.08385   0.09810   1.98782
   D145       1.95460  -0.00013   0.01438   0.08836   0.10262   2.05721
   D146      -0.09863   0.00005   0.01256   0.09462   0.10716   0.00853
   D147      -2.25998  -0.00015   0.01284   0.09212   0.10471  -2.15527
   D148       3.10612   0.00000  -0.00016   0.00096   0.00080   3.10692
   D149      -0.01784   0.00000  -0.00044   0.00108   0.00065  -0.01720
   D150       0.00204   0.00007  -0.00043   0.00342   0.00299   0.00502
   D151      -3.12193   0.00007  -0.00071   0.00354   0.00283  -3.11909
   D152      -3.10496   0.00003   0.00016  -0.00085  -0.00069  -3.10566
   D153       0.02039  -0.00007   0.00098  -0.00353  -0.00254   0.01785
   D154      -0.00109  -0.00006   0.00048  -0.00340  -0.00292  -0.00402
   D155       3.12426  -0.00017   0.00130  -0.00608  -0.00477   3.11949
   D156      -0.04474  -0.00018   0.01399   0.06416   0.07832   0.03358
   D157       2.01036  -0.00019   0.01306   0.06718   0.08024   2.09060
   D158      -2.11822   0.00010   0.01214   0.07459   0.08688  -2.03134
   D159       2.04052  -0.00021   0.01219   0.07528   0.08745   2.12796
   D160      -2.18756  -0.00023   0.01127   0.07830   0.08936  -2.09820
   D161      -0.03296   0.00006   0.01034   0.08571   0.09600   0.06304
   D162      -2.14899   0.00028   0.01271   0.08421   0.09716  -2.05182
   D163      -0.09388   0.00026   0.01179   0.08723   0.09908   0.00520
   D164       2.06072   0.00056   0.01086   0.09464   0.10572   2.16644
   D165       0.00180   0.00002  -0.00059   0.00066   0.00007   0.00187
   D166      -3.13795   0.00000  -0.00022   0.00018  -0.00004  -3.13800
   D167       3.14132   0.00008  -0.00188   0.00331   0.00143  -3.14043
   D168       0.00156   0.00006  -0.00151   0.00282   0.00132   0.00288
   D169      -0.00075   0.00000   0.00050  -0.00055  -0.00006  -0.00080
   D170       3.13839  -0.00001   0.00037  -0.00084  -0.00047   3.13791
   D171      -3.13887   0.00003   0.00048   0.00028   0.00077  -3.13810
   D172       0.00027   0.00001   0.00036  -0.00001   0.00035   0.00062
   D173       0.00282  -0.00003  -0.00029  -0.00166  -0.00195   0.00087
   D174      -3.14084   0.00003  -0.00034   0.00184   0.00150  -3.13934
   D175       3.12670  -0.00002  -0.00001  -0.00180  -0.00181   3.12489
   D176      -0.01696   0.00003  -0.00006   0.00170   0.00164  -0.01532
   D177      -0.00468   0.00002   0.00020   0.00162   0.00182  -0.00286
   D178       3.13616  -0.00004  -0.00005  -0.00119  -0.00125   3.13491
   D179      -3.13002   0.00012  -0.00063   0.00433   0.00371  -3.12631
   D180       0.01082   0.00006  -0.00088   0.00152   0.00064   0.01146
   D181       0.00048   0.00000  -0.00052   0.00046  -0.00006   0.00042
   D182      -3.14041   0.00001  -0.00008   0.00048   0.00040  -3.14000
   D183       3.14023   0.00002  -0.00089   0.00095   0.00006   3.14029
   D184      -0.00065   0.00002  -0.00045   0.00097   0.00052  -0.00013
   D185      -0.00101  -0.00001   0.00057  -0.00052   0.00005  -0.00096
   D186       3.13988  -0.00002   0.00013  -0.00054  -0.00041   3.13947
   D187      -3.14013   0.00000   0.00069  -0.00023   0.00046  -3.13967
   D188       0.00075   0.00000   0.00025  -0.00024   0.00000   0.00075
   D189       3.08865   0.00000   0.00252   0.00747   0.00999   3.09864
   D190      -0.00841  -0.00003   0.00095  -0.00022   0.00073  -0.00768
   D191      -0.05086  -0.00005   0.00257   0.00396   0.00653  -0.04434
   D192       3.13527  -0.00008   0.00100  -0.00374  -0.00274   3.13253
   D193      -3.08778   0.00000  -0.00247  -0.00745  -0.00992  -3.09770
   D194       0.00932   0.00003  -0.00091   0.00024  -0.00067   0.00865
   D195       0.05457   0.00006  -0.00222  -0.00462  -0.00684   0.04773
   D196      -3.13152   0.00009  -0.00065   0.00306   0.00241  -3.12911
         Item               Value     Threshold  Converged?
 Maximum Force            0.013124     0.000450     NO 
 RMS     Force            0.001376     0.000300     NO 
 Maximum Displacement     0.838195     0.001800     NO 
 RMS     Displacement     0.168048     0.001200     NO 
 Predicted change in Energy=-7.378086D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.411859   -0.733476    0.406071
      2         15           0        0.170859   -1.852832    2.745084
      3          8           0        0.448005   -1.383765    1.236288
      4          8           0        3.717698   -0.549645   -1.291227
      5          8           0        6.896002   -0.532100   -2.518673
      6          8           0       -4.331747   -1.802835    0.467493
      7          8           0       -3.001133   -0.189968    1.647571
      8          8           0       -1.366158   -2.251949    2.691574
      9          8           0        0.967803   -3.222184    2.854789
     10          8           0        3.640430   -0.318060    0.964072
     11          8           0        0.473744   -0.922981    3.820283
     12          7           0       -2.092823   -1.164487   -0.466723
     13          7           0        1.938541    0.591931   -0.405393
     14          7           0       -5.838698    3.604672   -2.750012
     15          6           0       -0.137469   -0.166327    0.825499
     16          6           0        1.002065    0.892484    0.651470
     17          6           0       -0.877390   -0.406561   -0.513320
     18          6           0       -2.172902   -2.265081   -1.396777
     19          6           0        0.352875    2.283075    0.484951
     20          6           0       -1.325536   -3.497852   -1.044986
     21          6           0        1.315398    3.388561    0.738164
     22          6           0        5.017036   -1.141232   -1.137585
     23          6           0       -4.084503    0.500291   -0.504434
     24          6           0       -2.019962   -4.346946   -0.003922
     25          6           0       -1.078796   -4.300218   -2.304394
     26          6           0        5.159744   -2.183376   -2.255164
     27          6           0        3.102949   -0.104078   -0.133442
     28          6           0        6.105525   -0.090504   -1.413021
     29          6           0        6.341851   -1.718619   -3.098229
     30          6           0        1.800689    3.620147    2.032085
     31          6           0        1.725923    4.221815   -0.307856
     32          6           0       -5.156532    0.249222   -1.373849
     33          6           0       -3.632498    1.823157   -0.390480
     34          6           0        2.686986    4.668368    2.271184
     35          6           0        2.612554    5.270401   -0.065010
     36          6           0       -5.754786    1.258611   -2.105516
     37          6           0       -4.207184    2.857143   -1.105407
     38          6           0        3.094656    5.494976    1.223633
     39          6           0       -5.288450    2.596910   -1.992291
     40          1           0       -0.834133    0.207026    1.633220
     41          1           0        1.596242    0.904938    1.620040
     42          1           0       -0.147653   -0.934964   -1.193524
     43          1           0       -1.110644    0.606108   -0.960789
     44          1           0       -3.254169   -2.587561   -1.470849
     45          1           0       -1.856171   -1.897168   -2.416842
     46          1           0       -0.085528    2.390280   -0.542821
     47          1           0       -0.492391    2.358471    1.224264
     48          1           0       -0.331201   -3.160421   -0.634600
     49          1           0        1.598283    0.579445   -1.339369
     50          1           0        5.120451   -1.591806   -0.114968
     51          1           0       -2.216672   -3.748914    0.920366
     52          1           0       -1.380368   -5.221732    0.265996
     53          1           0       -2.997191   -4.726621   -0.391409
     54          1           0       -0.474668   -3.710755   -3.035822
     55          1           0       -0.521141   -5.235596   -2.055817
     56          1           0       -2.045524   -4.583137   -2.787335
     57          1           0        4.224201   -2.236964   -2.866575
     58          1           0        5.347149   -3.194056   -1.818047
     59          1           0        6.803498    0.022538   -0.544890
     60          1           0        5.661337    0.901671   -1.684957
     61          1           0        7.169055   -2.474276   -3.125914
     62          1           0        6.033700   -1.459818   -4.144048
     63          1           0        1.481248    2.971322    2.862781
     64          1           0        1.352112    4.048456   -1.327934
     65          1           0       -5.541164   -0.784663   -1.460750
     66          1           0       -2.802103    2.045642    0.305737
     67          1           0        3.066415    4.841910    3.289332
     68          1           0        2.933045    5.918811   -0.893805
     69          1           0       -6.594843    1.021823   -2.775342
     70          1           0       -3.828162    3.882787   -0.983756
     71          1           0        3.795520    6.320934    1.414292
     72          1           0       -1.933161   -1.865162    3.360036
     73          1           0        1.496684   -3.318968    3.645071
     74          1           0       -5.615738    4.543391   -2.528298
     75          1           0       -6.689213    3.432003   -3.226343
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0930370      0.0574033      0.0476726
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2687.2822441846 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.681747533340     A.U. after   14 cycles
             Convg  =    0.6097D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000410287   -0.000729935   -0.000733933
      2       15           0.002070656    0.000195402   -0.000353039
      3        8          -0.000426317    0.001355478   -0.000446183
      4        8           0.000479918   -0.000351106    0.000077402
      5        8           0.000877079    0.000432168    0.000514509
      6        8           0.000508785    0.000083488   -0.000139696
      7        8          -0.002263670    0.000714810    0.001767594
      8        8          -0.000645680    0.003107728    0.001019028
      9        8           0.001578819    0.000557565    0.000213622
     10        8           0.000604858   -0.000197476    0.000461771
     11        8          -0.000157192   -0.000542584    0.001127018
     12        7           0.002532072    0.000453238    0.002854316
     13        7          -0.001039444   -0.000151086    0.001387131
     14        7          -0.000920548    0.001261379   -0.000029735
     15        6          -0.001205168   -0.000822975   -0.001081939
     16        6          -0.000907431   -0.001561216   -0.001232296
     17        6          -0.002739469   -0.002206298    0.000040442
     18        6           0.000844813    0.000859976   -0.001062926
     19        6          -0.000115200    0.001059097   -0.000444828
     20        6          -0.000321391    0.000434582    0.000198143
     21        6          -0.000297728    0.000360264    0.000489033
     22        6          -0.001405073    0.000133770   -0.002074472
     23        6          -0.000325857    0.000214055    0.000016845
     24        6           0.000265483    0.000240627    0.000560397
     25        6          -0.000068972    0.000591579   -0.000965153
     26        6          -0.000939383   -0.000658976    0.000521720
     27        6           0.003440296   -0.002181180   -0.000084566
     28        6           0.000320814    0.001116963   -0.000440551
     29        6           0.000581852   -0.000458504    0.000965454
     30        6           0.000445558    0.000078964   -0.000180992
     31        6          -0.000279343   -0.000182697   -0.000298499
     32        6           0.000033152   -0.000062554   -0.000287425
     33        6          -0.000136541   -0.000024178    0.000065200
     34        6          -0.000050422   -0.000053627    0.000069574
     35        6           0.000058057   -0.000029548   -0.000211610
     36        6           0.000006809   -0.000217497   -0.000006513
     37        6           0.000328808   -0.000149332   -0.000169131
     38        6          -0.000108205   -0.000084011    0.000134814
     39        6           0.000618259   -0.001110253   -0.000186781
     40        1           0.000661052    0.000007188   -0.000709336
     41        1           0.000019792   -0.000713296    0.000166530
     42        1          -0.000106519   -0.000338642   -0.000478636
     43        1          -0.001236242   -0.000302746    0.001016705
     44        1          -0.000216253    0.000167611   -0.000058040
     45        1           0.000238724   -0.000044107   -0.000413344
     46        1           0.000250465    0.000286824    0.000069904
     47        1          -0.000469951    0.000310350   -0.000521043
     48        1          -0.000144114    0.000147211    0.000301756
     49        1          -0.000444180    0.000845506    0.000628719
     50        1          -0.000027300   -0.000224328   -0.000570194
     51        1           0.000305561    0.000219718   -0.000004688
     52        1           0.000153559   -0.000091339    0.000161143
     53        1          -0.000477587   -0.000021797    0.000143929
     54        1           0.000144776    0.000206078   -0.000004623
     55        1           0.000047961   -0.000150900   -0.000197617
     56        1          -0.000227333    0.000079497   -0.000018830
     57        1          -0.000382437   -0.000133875    0.000243308
     58        1          -0.000089924   -0.000250218    0.000060972
     59        1           0.000193839    0.000115534    0.000048939
     60        1           0.000051567    0.000411387   -0.000043954
     61        1           0.000261936   -0.000230447    0.000224995
     62        1           0.000047626    0.000096882    0.000068360
     63        1          -0.000025769    0.000173934   -0.000273324
     64        1          -0.000090185   -0.000009387    0.000095660
     65        1          -0.000119022   -0.000193041    0.000079591
     66        1           0.000192959    0.000100687   -0.000079212
     67        1           0.000049586    0.000046388   -0.000139467
     68        1           0.000048232    0.000099496    0.000127958
     69        1          -0.000093986   -0.000059222    0.000087704
     70        1           0.000079628    0.000130746   -0.000058357
     71        1           0.000109487    0.000124279   -0.000040662
     72        1           0.000968402   -0.002335060   -0.002118665
     73        1          -0.001289008   -0.000372229   -0.000371559
     74        1           0.000200976    0.000380476    0.000139755
     75        1          -0.000239661    0.000044743    0.000381877
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003440296 RMS     0.000772510

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.007919501 RMS     0.001002425
 Search for a local minimum.
 Step number  16 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   14   15   16
 DE= -9.95D-05 DEPred=-7.38D-04 R= 1.35D-01
 Trust test= 1.35D-01 RLast= 7.96D-01 DXMaxT set to 1.32D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00114   0.00235   0.00259   0.00376   0.00379
     Eigenvalues ---    0.00420   0.00516   0.00651   0.00726   0.00749
     Eigenvalues ---    0.00863   0.00884   0.01020   0.01168   0.01394
     Eigenvalues ---    0.01490   0.01554   0.01557   0.01581   0.01744
     Eigenvalues ---    0.01971   0.02016   0.02059   0.02138   0.02154
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02160   0.02242
     Eigenvalues ---    0.02400   0.02907   0.02965   0.03120   0.03470
     Eigenvalues ---    0.03782   0.03855   0.03883   0.04084   0.04132
     Eigenvalues ---    0.04618   0.04724   0.04862   0.05008   0.05130
     Eigenvalues ---    0.05191   0.05277   0.05400   0.05406   0.05585
     Eigenvalues ---    0.05594   0.05603   0.05657   0.05686   0.05695
     Eigenvalues ---    0.05770   0.05900   0.06029   0.06201   0.06475
     Eigenvalues ---    0.06625   0.07288   0.08486   0.08527   0.09298
     Eigenvalues ---    0.09794   0.10057   0.10146   0.10508   0.11038
     Eigenvalues ---    0.11429   0.11592   0.11864   0.12161   0.12800
     Eigenvalues ---    0.13031   0.13259   0.13461   0.13828   0.14369
     Eigenvalues ---    0.15225   0.15423   0.15804   0.15951   0.15987
     Eigenvalues ---    0.15997   0.15998   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16008   0.16021   0.16040
     Eigenvalues ---    0.16138   0.16216   0.16613   0.16736   0.17868
     Eigenvalues ---    0.19099   0.19280   0.20364   0.20710   0.20974
     Eigenvalues ---    0.21486   0.21999   0.22000   0.22000   0.22095
     Eigenvalues ---    0.22228   0.22567   0.22762   0.22891   0.23405
     Eigenvalues ---    0.23549   0.24713   0.24907   0.24974   0.24983
     Eigenvalues ---    0.24984   0.25230   0.25390   0.27052   0.27737
     Eigenvalues ---    0.28174   0.28573   0.29220   0.29238   0.29478
     Eigenvalues ---    0.29556   0.30073   0.30941   0.31542   0.31734
     Eigenvalues ---    0.32655   0.33851   0.33884   0.33948   0.33991
     Eigenvalues ---    0.34084   0.34091   0.34140   0.34169   0.34193
     Eigenvalues ---    0.34206   0.34210   0.34220   0.34225   0.34236
     Eigenvalues ---    0.34252   0.34356   0.34370   0.34390   0.34414
     Eigenvalues ---    0.34511   0.34647   0.34739   0.35084   0.35160
     Eigenvalues ---    0.35173   0.35183   0.35206   0.35247   0.35255
     Eigenvalues ---    0.35270   0.35278   0.35630   0.36500   0.38313
     Eigenvalues ---    0.38831   0.39233   0.42070   0.42109   0.42341
     Eigenvalues ---    0.42732   0.43415   0.44621   0.45424   0.45752
     Eigenvalues ---    0.45761   0.45988   0.46184   0.46452   0.46469
     Eigenvalues ---    0.46477   0.46484   0.46487   0.46563   0.47399
     Eigenvalues ---    0.47694   0.48123   0.48849   0.50815   0.51003
     Eigenvalues ---    0.51839   0.54115   0.57815   0.69130   0.75482
     Eigenvalues ---    0.90808   0.93337   0.95131   1.088061000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.58946709D-03 EMin= 1.14021705D-03
 Quartic linear search produced a step of -0.48026.
 Iteration  1 RMS(Cart)=  0.12817251 RMS(Int)=  0.00270509
 Iteration  2 RMS(Cart)=  0.00440017 RMS(Int)=  0.00009287
 Iteration  3 RMS(Cart)=  0.00001708 RMS(Int)=  0.00009186
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009186
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66813   0.00041  -0.00062   0.00247   0.00186   2.66998
    R2        2.67609   0.00235  -0.00238   0.00401   0.00163   2.67772
    R3        3.09788  -0.00073   0.00035  -0.00062  -0.00027   3.09761
    R4        3.16418  -0.00040   0.00277  -0.00318  -0.00041   3.16377
    R5        3.03140  -0.00001   0.00201   0.00185   0.00386   3.03527
    R6        3.00257   0.00037   0.00044  -0.00358  -0.00313   2.99944
    R7        3.00120   0.00006  -0.00012  -0.00157  -0.00169   2.99952
    R8        2.74656   0.00121   0.00195  -0.00150   0.00045   2.74701
    R9        2.66825   0.00092   0.00602  -0.01083  -0.00481   2.66345
   R10        2.71349   0.00065   0.00030   0.00072   0.00102   2.71451
   R11        2.61638   0.00038   0.00004   0.00183   0.00187   2.61824
   R12        2.70061  -0.00112  -0.00019  -0.00093  -0.00104   2.69956
   R13        2.70620  -0.00095  -0.00017   0.00040   0.00031   2.70651
   R14        1.81053  -0.00048   0.00070   0.00214   0.00284   1.81337
   R15        1.80627   0.00047   0.00123  -0.00004   0.00118   1.80746
   R16        2.34449  -0.00002   0.00021  -0.00064  -0.00043   2.34406
   R17        2.70825   0.00303   0.00641  -0.00108   0.00533   2.71358
   R18        2.72718   0.00284   0.00755  -0.00502   0.00253   2.72971
   R19        2.72820  -0.00325  -0.00124   0.00191   0.00067   2.72888
   R20        2.61455  -0.00465  -0.00127   0.00460   0.00333   2.61788
   R21        1.87858  -0.00087  -0.00016   0.00202   0.00186   1.88044
   R22        2.59966  -0.00197   0.00162   0.00140   0.00302   2.60268
   R23        1.87079  -0.00036   0.00001   0.00198   0.00198   1.87278
   R24        1.87081  -0.00036   0.00002   0.00198   0.00200   1.87281
   R25        2.95783   0.00026  -0.00024   0.00078   0.00055   2.95838
   R26        2.92611  -0.00397  -0.00032   0.00169   0.00137   2.92748
   R27        2.13560  -0.00027   0.00002  -0.00029  -0.00027   2.13532
   R28        2.91711  -0.00228  -0.00019  -0.00401  -0.00420   2.91291
   R29        2.14742   0.00001   0.00040  -0.00020   0.00020   2.14762
   R30        2.13330   0.00027   0.00169  -0.00274  -0.00105   2.13225
   R31        2.13809  -0.00018   0.00029   0.00033   0.00062   2.13872
   R32        2.90398   0.00160   0.00234   0.00083   0.00318   2.90716
   R33        2.13683  -0.00018  -0.00025  -0.00005  -0.00030   2.13653
   R34        2.13481   0.00034   0.00097  -0.00106  -0.00009   2.13473
   R35        2.81097  -0.00028   0.00188  -0.00251  -0.00063   2.81034
   R36        2.12122   0.00000  -0.00103   0.00124   0.00021   2.12142
   R37        2.12688  -0.00071  -0.00180   0.00173  -0.00006   2.12682
   R38        2.85780   0.00089   0.00128  -0.00134  -0.00006   2.85774
   R39        2.86016   0.00138   0.00207  -0.00050   0.00157   2.86173
   R40        2.13043   0.00019   0.00055  -0.00097  -0.00042   2.13002
   R41        2.64789  -0.00067   0.00030  -0.00059  -0.00029   2.64760
   R42        2.64359   0.00027  -0.00033   0.00063   0.00029   2.64388
   R43        2.90023  -0.00185  -0.00400   0.00402  -0.00008   2.90015
   R44        2.90594  -0.00173  -0.00362   0.00388   0.00022   2.90617
   R45        2.12076  -0.00059   0.00110  -0.00133  -0.00023   2.12053
   R46        2.65112  -0.00005  -0.00072   0.00120   0.00048   2.65160
   R47        2.65052  -0.00017  -0.00053   0.00030  -0.00023   2.65029
   R48        2.11332  -0.00009  -0.00048   0.00000  -0.00048   2.11285
   R49        2.11040  -0.00015  -0.00038   0.00027  -0.00011   2.11029
   R50        2.11217  -0.00049  -0.00061   0.00126   0.00064   2.11281
   R51        2.11060  -0.00019  -0.00019   0.00009  -0.00009   2.11051
   R52        2.11083  -0.00017  -0.00019   0.00014  -0.00005   2.11078
   R53        2.11095  -0.00020  -0.00028   0.00028   0.00000   2.11095
   R54        2.88091  -0.00148  -0.00167   0.00039  -0.00129   2.87961
   R55        2.11441  -0.00044   0.00164  -0.00154   0.00010   2.11451
   R56        2.11080  -0.00021  -0.00087   0.00049  -0.00038   2.11042
   R57        2.11582  -0.00010  -0.00042  -0.00001  -0.00044   2.11538
   R58        2.11756  -0.00036   0.00089  -0.00090  -0.00001   2.11755
   R59        2.11789  -0.00039   0.00076  -0.00080  -0.00004   2.11785
   R60        2.11757  -0.00008  -0.00025   0.00002  -0.00024   2.11733
   R61        2.63307  -0.00003  -0.00021   0.00010  -0.00011   2.63296
   R62        2.08134  -0.00008  -0.00008   0.00009   0.00001   2.08135
   R63        2.63522  -0.00012   0.00021  -0.00017   0.00004   2.63526
   R64        2.07900  -0.00013  -0.00029   0.00037   0.00008   2.07908
   R65        2.61309  -0.00021   0.00064  -0.00049   0.00015   2.61324
   R66        2.09104  -0.00023  -0.00044   0.00071   0.00027   2.09131
   R67        2.61200  -0.00009   0.00055  -0.00037   0.00017   2.61218
   R68        2.09050  -0.00021  -0.00071   0.00056  -0.00016   2.09034
   R69        2.63672  -0.00002   0.00008   0.00003   0.00011   2.63683
   R70        2.07931  -0.00015  -0.00023   0.00024   0.00001   2.07931
   R71        2.63443   0.00009  -0.00020   0.00007  -0.00013   2.63430
   R72        2.07874  -0.00017  -0.00028   0.00027  -0.00001   2.07874
   R73        2.68669  -0.00044   0.00011  -0.00136  -0.00125   2.68545
   R74        2.07907  -0.00013  -0.00016   0.00032   0.00016   2.07923
   R75        2.68808  -0.00048   0.00025  -0.00131  -0.00107   2.68701
   R76        2.07904  -0.00016  -0.00015   0.00024   0.00010   2.07914
   R77        2.07850  -0.00017  -0.00023   0.00017  -0.00006   2.07844
    A1        2.02807   0.00008  -0.00008  -0.00276  -0.00282   2.02526
    A2        1.92651   0.00050   0.00321  -0.00398  -0.00075   1.92576
    A3        1.89652   0.00000  -0.00343   0.00408   0.00064   1.89717
    A4        1.91166  -0.00171   0.00344  -0.00320   0.00025   1.91191
    A5        1.88645   0.00124  -0.00062   0.00168   0.00105   1.88750
    A6        1.80025  -0.00010  -0.00314   0.00542   0.00227   1.80253
    A7        1.78125  -0.00238   0.00115  -0.01522  -0.01408   1.76717
    A8        1.80328   0.00122  -0.00002   0.00314   0.00316   1.80645
    A9        2.06317  -0.00017   0.00358  -0.02058  -0.01698   2.04620
   A10        1.84540  -0.00009   0.00533   0.00593   0.01119   1.85659
   A11        1.96840   0.00112  -0.00420   0.01994   0.01558   1.98398
   A12        1.97790   0.00010  -0.00471   0.00620   0.00134   1.97923
   A13        2.04218  -0.00624   0.00218  -0.01229  -0.01011   2.03207
   A14        2.03185   0.00139   0.00247   0.00679   0.00926   2.04111
   A15        1.93380  -0.00024  -0.00110   0.00034  -0.00091   1.93290
   A16        2.03485   0.00121  -0.00432   0.00547   0.00115   2.03600
   A17        2.00652   0.00012  -0.00274  -0.00138  -0.00412   2.00241
   A18        2.16597  -0.00460   0.00538  -0.00875  -0.00337   2.16260
   A19        2.09321   0.00177  -0.00486   0.00630   0.00143   2.09464
   A20        2.01465   0.00290  -0.00143   0.00213   0.00070   2.01535
   A21        2.10221  -0.00049  -0.00611  -0.00444  -0.01106   2.09115
   A22        2.05824   0.00052  -0.00553  -0.00432  -0.01040   2.04784
   A23        2.05603  -0.00018  -0.00581  -0.00588  -0.01223   2.04380
   A24        2.07280  -0.00015  -0.00545  -0.00628  -0.01245   2.06036
   A25        2.07245  -0.00014  -0.00550  -0.00628  -0.01250   2.05995
   A26        2.05627   0.00010  -0.00597  -0.00708  -0.01388   2.04239
   A27        1.88991   0.00317   0.00106   0.00132   0.00229   1.89220
   A28        1.89222  -0.00142   0.00216   0.00917   0.01129   1.90351
   A29        1.90978  -0.00056   0.00768  -0.01206  -0.00436   1.90542
   A30        1.93554   0.00044  -0.00268   0.00786   0.00515   1.94069
   A31        1.88051   0.00010  -0.00438   0.00351  -0.00082   1.87970
   A32        1.95482  -0.00155  -0.00364  -0.00987  -0.01344   1.94139
   A33        1.99634  -0.00002   0.00092   0.00389   0.00483   2.00117
   A34        1.96207  -0.00069  -0.00379  -0.00019  -0.00399   1.95808
   A35        1.86196   0.00042   0.00288  -0.00564  -0.00275   1.85921
   A36        1.89146   0.00019  -0.00057   0.00117   0.00061   1.89207
   A37        1.86849   0.00026   0.00197  -0.00310  -0.00112   1.86737
   A38        1.87755  -0.00012  -0.00121   0.00364   0.00241   1.87996
   A39        2.04789  -0.00792  -0.00208  -0.00042  -0.00251   2.04538
   A40        1.89681   0.00221   0.00610  -0.00620  -0.00011   1.89670
   A41        1.88742   0.00356   0.00053   0.00095   0.00147   1.88889
   A42        1.85949   0.00332   0.00053   0.00856   0.00910   1.86860
   A43        1.87717   0.00002  -0.00358  -0.00503  -0.00860   1.86857
   A44        1.89010  -0.00093  -0.00171   0.00251   0.00083   1.89093
   A45        2.01934  -0.00052  -0.00142   0.00151   0.00009   2.01944
   A46        1.88890   0.00029   0.00162  -0.00280  -0.00117   1.88773
   A47        1.89440   0.00026   0.00118   0.00086   0.00204   1.89644
   A48        1.88966  -0.00029  -0.00292   0.00252  -0.00040   1.88926
   A49        1.88953   0.00042   0.00333  -0.00261   0.00072   1.89025
   A50        1.87740  -0.00014  -0.00191   0.00049  -0.00143   1.87598
   A51        1.95951  -0.00123  -0.00220   0.00665   0.00445   1.96396
   A52        1.92736   0.00025   0.00087  -0.00428  -0.00341   1.92394
   A53        1.88108   0.00003  -0.00107  -0.00037  -0.00143   1.87965
   A54        1.91517   0.00070   0.00315  -0.00222   0.00094   1.91610
   A55        1.90113   0.00043  -0.00154  -0.00002  -0.00155   1.89958
   A56        1.87730  -0.00016   0.00076   0.00008   0.00083   1.87813
   A57        1.93350  -0.00027  -0.00069   0.00012  -0.00058   1.93292
   A58        1.90147   0.00034   0.00149  -0.00045   0.00103   1.90250
   A59        1.90664  -0.00002   0.00069  -0.00141  -0.00073   1.90591
   A60        1.92840   0.00001  -0.00053   0.00055   0.00002   1.92843
   A61        1.89912  -0.00003  -0.00114   0.00127   0.00013   1.89925
   A62        1.89419  -0.00003   0.00021  -0.00011   0.00011   1.89430
   A63        2.09917  -0.00086  -0.00167   0.00341   0.00174   2.10091
   A64        2.10049   0.00070   0.00137  -0.00274  -0.00138   2.09911
   A65        2.08334   0.00017   0.00030  -0.00075  -0.00045   2.08289
   A66        1.86083  -0.00005   0.00344  -0.00162   0.00193   1.86276
   A67        1.91754  -0.00002   0.00192  -0.00233  -0.00028   1.91726
   A68        1.92441   0.00013  -0.00163   0.00691   0.00521   1.92963
   A69        1.84183   0.00023   0.00041  -0.00263  -0.00253   1.83930
   A70        1.96313  -0.00015  -0.00195  -0.00118  -0.00307   1.96006
   A71        1.95230  -0.00013  -0.00179   0.00028  -0.00146   1.95085
   A72        2.10842   0.00017  -0.00016  -0.00201  -0.00216   2.10626
   A73        2.11919  -0.00015  -0.00073   0.00356   0.00283   2.12202
   A74        2.05488  -0.00002   0.00092  -0.00163  -0.00071   2.05417
   A75        1.92782   0.00042   0.00035  -0.00016   0.00018   1.92800
   A76        1.92112   0.00019   0.00078  -0.00065   0.00013   1.92125
   A77        1.93215  -0.00005  -0.00069   0.00095   0.00026   1.93241
   A78        1.89638  -0.00023   0.00080   0.00006   0.00086   1.89724
   A79        1.89061  -0.00023  -0.00111  -0.00031  -0.00142   1.88919
   A80        1.89488  -0.00012  -0.00015   0.00012  -0.00003   1.89485
   A81        1.93191   0.00018   0.00023  -0.00024  -0.00001   1.93190
   A82        1.91786   0.00020   0.00088  -0.00037   0.00051   1.91837
   A83        1.93149   0.00011   0.00060  -0.00072  -0.00011   1.93138
   A84        1.89405  -0.00019  -0.00040   0.00028  -0.00012   1.89392
   A85        1.89510  -0.00015  -0.00062   0.00049  -0.00012   1.89498
   A86        1.89249  -0.00016  -0.00075   0.00060  -0.00015   1.89234
   A87        1.84189   0.00000  -0.00169   0.00016  -0.00188   1.84001
   A88        1.93124  -0.00010  -0.00176  -0.00176  -0.00337   1.92786
   A89        1.92308  -0.00002   0.00664  -0.00223   0.00451   1.92759
   A90        1.93987  -0.00005  -0.00234   0.00137  -0.00090   1.93897
   A91        1.94138   0.00008   0.00381  -0.00127   0.00269   1.94407
   A92        1.88682   0.00009  -0.00445   0.00352  -0.00100   1.88581
   A93        2.08506   0.00116   0.00194   0.00012   0.00204   2.08709
   A94        1.95111  -0.00055  -0.00029  -0.00078  -0.00108   1.95002
   A95        2.24625  -0.00061  -0.00178   0.00036  -0.00144   2.24481
   A96        1.89543   0.00000  -0.00290  -0.00001  -0.00313   1.89230
   A97        1.86112   0.00016   0.00118  -0.00205  -0.00078   1.86033
   A98        1.88084   0.00001   0.00144   0.00070   0.00221   1.88305
   A99        1.95128  -0.00014   0.00437  -0.00108   0.00330   1.95458
   A100       1.94752  -0.00016  -0.00160  -0.00095  -0.00247   1.94505
   A101       1.92397   0.00015  -0.00247   0.00334   0.00085   1.92482
   A102       1.90586   0.00001  -0.00023   0.00067   0.00026   1.90612
   A103       1.85775  -0.00004   0.00019  -0.00106  -0.00077   1.85698
   A104       1.86791   0.00013   0.00213  -0.00231  -0.00013   1.86778
   A105       1.96105  -0.00012  -0.00166   0.00061  -0.00101   1.96004
   A106       1.95335  -0.00004   0.00260  -0.00168   0.00096   1.95431
   A107       1.91308   0.00008  -0.00295   0.00362   0.00064   1.91372
   A108       2.09798   0.00004  -0.00006   0.00029   0.00023   2.09821
   A109       2.09285  -0.00024  -0.00040   0.00091   0.00051   2.09336
   A110       2.09236   0.00021   0.00046  -0.00120  -0.00074   2.09162
   A111       2.09932  -0.00013  -0.00034   0.00065   0.00030   2.09962
   A112       2.09409   0.00009   0.00056  -0.00026   0.00030   2.09439
   A113       2.08977   0.00004  -0.00021  -0.00039  -0.00061   2.08917
   A114       2.12689  -0.00001  -0.00037   0.00028  -0.00009   2.12680
   A115       2.07316  -0.00004   0.00045  -0.00040   0.00005   2.07322
   A116       2.08300   0.00005  -0.00009   0.00012   0.00003   2.08303
   A117       2.12885  -0.00006  -0.00052   0.00088   0.00036   2.12920
   A118       2.07456  -0.00006   0.00105  -0.00102   0.00003   2.07459
   A119       2.07964   0.00013  -0.00052   0.00009  -0.00042   2.07922
   A120       2.09751  -0.00002  -0.00018   0.00038   0.00020   2.09771
   A121       2.09068  -0.00001   0.00009  -0.00016  -0.00007   2.09061
   A122       2.09499   0.00003   0.00009  -0.00021  -0.00012   2.09487
   A123       2.09669  -0.00005   0.00012  -0.00014  -0.00002   2.09667
   A124       2.09125   0.00003  -0.00006  -0.00007  -0.00013   2.09111
   A125       2.09525   0.00002  -0.00006   0.00021   0.00015   2.09540
   A126       2.09795  -0.00009  -0.00006   0.00041   0.00035   2.09830
   A127       2.08907   0.00009  -0.00035   0.00009  -0.00025   2.08882
   A128       2.09616   0.00000   0.00041  -0.00050  -0.00009   2.09607
   A129       2.09633  -0.00005   0.00006  -0.00004   0.00002   2.09634
   A130       2.09088   0.00005  -0.00030   0.00042   0.00012   2.09100
   A131       2.09597   0.00000   0.00025  -0.00038  -0.00013   2.09584
   A132       2.09153   0.00000   0.00016  -0.00042  -0.00027   2.09127
   A133       2.09545   0.00000  -0.00014   0.00016   0.00003   2.09548
   A134       2.09620  -0.00001  -0.00002   0.00026   0.00024   2.09644
   A135       2.11122  -0.00014  -0.00001  -0.00009  -0.00011   2.11112
   A136       2.10998  -0.00009  -0.00012  -0.00012  -0.00024   2.10974
   A137       2.06143   0.00023  -0.00002   0.00008   0.00005   2.06149
    D1       -2.93218   0.00010  -0.03023  -0.04051  -0.07071  -3.00290
    D2        0.36279  -0.00078  -0.02292  -0.03811  -0.06102   0.30177
    D3       -0.67787  -0.00072  -0.02516  -0.04961  -0.07478  -0.75265
    D4        2.61710  -0.00160  -0.01786  -0.04721  -0.06509   2.55201
    D5        1.32758  -0.00008  -0.02601  -0.04633  -0.07233   1.25526
    D6       -1.66063  -0.00095  -0.01870  -0.04392  -0.06264  -1.72327
    D7       -0.32828   0.00007   0.01691  -0.00410   0.01282  -0.31547
    D8        2.77214   0.00011   0.01804  -0.00654   0.01150   2.78364
    D9       -2.54325  -0.00086   0.01967  -0.00448   0.01520  -2.52805
   D10        0.55717  -0.00083   0.02080  -0.00693   0.01388   0.57105
   D11        1.71642   0.00060   0.01753  -0.00415   0.01338   1.72980
   D12       -1.46634   0.00063   0.01866  -0.00659   0.01206  -1.45428
   D13        1.23246   0.00106   0.00257  -0.00165   0.00101   1.23347
   D14       -3.13777   0.00056   0.00867   0.00071   0.00936  -3.12841
   D15       -0.93745   0.00160   0.00486  -0.00252   0.00227  -0.93518
   D16       -2.24645   0.00227   0.05525   0.14946   0.20473  -2.04171
   D17        2.15606   0.00184   0.05315   0.14973   0.20303   2.35909
   D18       -0.01454   0.00106   0.05797   0.12527   0.18308   0.16854
   D19        2.34128   0.00027  -0.06032  -0.10021  -0.16054   2.18074
   D20       -2.07716  -0.00191  -0.05729  -0.11370  -0.17100  -2.24817
   D21        0.08749  -0.00050  -0.06178  -0.08047  -0.14222  -0.05473
   D22        1.91528   0.00346   0.03446  -0.00659   0.02784   1.94312
   D23       -2.26660   0.00500   0.03311   0.00893   0.04206  -2.22454
   D24       -0.12998   0.00186   0.03482  -0.00488   0.02993  -0.10005
   D25        2.61407  -0.00018  -0.00772  -0.00758  -0.01516   2.59891
   D26       -1.68142   0.00006  -0.00447  -0.01264  -0.01724  -1.69866
   D27        0.47819  -0.00004  -0.00653  -0.00918  -0.01572   0.46247
   D28       -0.09030  -0.00012  -0.00713  -0.00616  -0.01328  -0.10359
   D29        3.01267  -0.00001  -0.01026  -0.01367  -0.02394   2.98874
   D30        0.10834  -0.00006   0.02347   0.01419   0.03772   0.14606
   D31        2.21373  -0.00013   0.02774   0.01174   0.03949   2.25322
   D32       -2.00394   0.00013   0.02622   0.01493   0.04121  -1.96274
   D33       -0.08960  -0.00006   0.00920   0.00931   0.01853  -0.07107
   D34       -2.21047   0.00010   0.01121   0.00883   0.02005  -2.19042
   D35        2.02805  -0.00003   0.01348   0.00630   0.01975   2.04780
   D36        1.03728  -0.00210  -0.00191   0.00524   0.00331   1.04059
   D37       -3.13635  -0.00149   0.00224   0.01132   0.01354  -3.12281
   D38       -1.08817   0.00057   0.00385   0.01146   0.01528  -1.07288
   D39       -2.25145  -0.00132  -0.00925   0.00333  -0.00590  -2.25735
   D40       -0.14189  -0.00070  -0.00510   0.00940   0.00433  -0.13757
   D41        1.90629   0.00135  -0.00349   0.00954   0.00607   1.91236
   D42       -1.98787   0.00057   0.02708  -0.00919   0.01786  -1.97001
   D43        0.13536   0.00006   0.02355  -0.00702   0.01650   0.15185
   D44        2.16801   0.00018   0.02279  -0.00749   0.01527   2.18328
   D45        1.29427   0.00040   0.03308  -0.00600   0.02711   1.32138
   D46       -2.86569  -0.00011   0.02955  -0.00384   0.02575  -2.83994
   D47       -0.83304   0.00002   0.02880  -0.00431   0.02453  -0.80851
   D48       -1.62351  -0.00008   0.04310   0.02144   0.06452  -1.55899
   D49        2.49289   0.00025   0.04626   0.01686   0.06310   2.55599
   D50        0.43887   0.00052   0.04806   0.01606   0.06408   0.50294
   D51        1.12556  -0.00055  -0.00146  -0.02105  -0.02247   1.10309
   D52       -1.04123  -0.00022   0.00170  -0.02563  -0.02388  -1.06511
   D53       -3.09525   0.00005   0.00350  -0.02643  -0.02291  -3.11816
   D54        2.90968  -0.00021  -0.02675  -0.03458  -0.06127   2.84842
   D55       -0.27499  -0.00003  -0.03013  -0.04297  -0.07303  -0.34802
   D56        0.16013   0.00011   0.01767   0.00752   0.02512   0.18526
   D57       -3.02454   0.00029   0.01430  -0.00087   0.01336  -3.01118
   D58        2.94160  -0.00019  -0.01765  -0.02362  -0.04109   2.90051
   D59       -0.23625  -0.00023  -0.02222  -0.02774  -0.04979  -0.28603
   D60        0.23195   0.00024   0.02195   0.02728   0.04905   0.28100
   D61       -2.94590   0.00020   0.01738   0.02316   0.04036  -2.90554
   D62        1.13509   0.00028   0.01158  -0.02678  -0.01520   1.11989
   D63       -2.94409  -0.00050   0.00679  -0.02319  -0.01640  -2.96049
   D64       -0.92357  -0.00041   0.00610  -0.01996  -0.01386  -0.93742
   D65       -0.93899  -0.00020   0.00986  -0.04341  -0.03356  -0.97255
   D66        1.26501  -0.00098   0.00507  -0.03982  -0.03476   1.23025
   D67       -2.99765  -0.00089   0.00438  -0.03659  -0.03222  -3.02986
   D68       -3.08411   0.00138   0.01884  -0.03842  -0.01957  -3.10368
   D69       -0.88011   0.00060   0.01404  -0.03482  -0.02077  -0.90087
   D70        1.14042   0.00069   0.01335  -0.03160  -0.01823   1.12219
   D71        1.25862  -0.00169   0.04014  -0.01968   0.02044   1.27906
   D72       -0.87032  -0.00190   0.03312  -0.01806   0.01502  -0.85530
   D73       -2.89382  -0.00248   0.03656  -0.02278   0.01376  -2.88006
   D74       -2.95188   0.00156   0.04119  -0.00776   0.03346  -2.91841
   D75        1.20237   0.00135   0.03417  -0.00615   0.02805   1.23042
   D76       -0.82113   0.00077   0.03761  -0.01086   0.02679  -0.79435
   D77       -0.85034   0.00095   0.03141  -0.00455   0.02685  -0.82348
   D78       -2.97928   0.00073   0.02439  -0.00293   0.02144  -2.95784
   D79        1.28040   0.00015   0.02782  -0.00765   0.02018   1.30058
   D80       -1.23123  -0.00030   0.01589   0.00902   0.02491  -1.20632
   D81        0.91221  -0.00008   0.01904   0.00774   0.02678   0.93899
   D82        2.95825  -0.00011   0.01982   0.00525   0.02507   2.98332
   D83        2.82816   0.00009   0.01789   0.00316   0.02105   2.84922
   D84       -1.31158   0.00031   0.02103   0.00188   0.02292  -1.28866
   D85        0.73446   0.00028   0.02181  -0.00060   0.02121   0.75567
   D86        0.81353  -0.00025   0.01650   0.00430   0.02080   0.83433
   D87        2.95697  -0.00003   0.01965   0.00303   0.02267   2.97964
   D88       -1.28017  -0.00007   0.02043   0.00054   0.02096  -1.25921
   D89        1.39922  -0.00024   0.01687  -0.00586   0.01100   1.41022
   D90       -2.75916  -0.00017   0.01674  -0.00540   0.01135  -2.74781
   D91       -0.69261  -0.00003   0.01827  -0.00661   0.01166  -0.68095
   D92       -0.72361  -0.00004   0.01795  -0.00518   0.01277  -0.71083
   D93        1.40120   0.00003   0.01783  -0.00472   0.01312   1.41432
   D94       -2.81543   0.00018   0.01936  -0.00593   0.01343  -2.80200
   D95       -2.75407   0.00006   0.02001  -0.00571   0.01429  -2.73978
   D96       -0.62926   0.00013   0.01989  -0.00525   0.01464  -0.61462
   D97        1.43729   0.00028   0.02141  -0.00646   0.01495   1.45224
   D98       -1.20289   0.00021   0.04526   0.00179   0.04706  -1.15583
   D99        1.95905   0.00013   0.04530   0.00666   0.05197   2.01101
   D100       2.93000   0.00023   0.04340   0.00427   0.04767   2.97766
   D101      -0.19125   0.00015   0.04343   0.00914   0.05257  -0.13868
   D102       0.87912  -0.00023   0.04157   0.00546   0.04703   0.92614
   D103      -2.24213  -0.00031   0.04160   0.01033   0.05193  -2.19020
   D104      -1.01690   0.00028   0.00636   0.01124   0.01760  -0.99930
   D105      -3.11102   0.00017   0.00464   0.01169   0.01633  -3.09469
   D106       1.07715   0.00023   0.00476   0.01135   0.01611   1.09326
   D107      -3.12582   0.00002   0.00530   0.01136   0.01666  -3.10916
   D108       1.06324  -0.00009   0.00358   0.01181   0.01539   1.07863
   D109      -1.03178  -0.00003   0.00370   0.01148   0.01518  -1.01660
   D110       1.07942   0.00007   0.00606   0.01038   0.01643   1.09585
   D111      -1.01470  -0.00004   0.00434   0.01083   0.01516  -0.99954
   D112      -3.10972   0.00002   0.00445   0.01050   0.01495  -3.09477
   D113       1.11465   0.00005   0.00764  -0.00459   0.00305   1.11770
   D114      -3.07680   0.00005   0.00785  -0.00464   0.00322  -3.07359
   D115      -0.98728   0.00005   0.00787  -0.00458   0.00329  -0.98399
   D116      -3.04064  -0.00005   0.00742  -0.00439   0.00303  -3.03761
   D117      -0.94890  -0.00005   0.00763  -0.00443   0.00320  -0.94571
   D118       1.14062  -0.00005   0.00764  -0.00437   0.00327   1.14389
   D119      -0.95971  -0.00010   0.00584  -0.00257   0.00327  -0.95643
   D120       1.13203  -0.00010   0.00605  -0.00261   0.00344   1.13546
   D121      -3.06163  -0.00010   0.00607  -0.00256   0.00351  -3.05812
   D122      -3.12505  -0.00005   0.00006   0.00269   0.00275  -3.12230
   D123       0.01725   0.00007   0.00071   0.00040   0.00111   0.01837
   D124      -0.00361   0.00004   0.00004  -0.00215  -0.00212  -0.00572
   D125       3.13870   0.00016   0.00069  -0.00445  -0.00376   3.13494
   D126       3.12450   0.00001  -0.00009  -0.00314  -0.00322   3.12128
   D127      -0.02140   0.00003   0.00030  -0.00363  -0.00332  -0.02472
   D128       0.00307  -0.00006  -0.00003   0.00164   0.00160   0.00467
   D129       3.14036  -0.00004   0.00036   0.00115   0.00151  -3.14132
   D130       2.06792  -0.00011   0.05366   0.03075   0.08438   2.15230
   D131      -0.03213   0.00000   0.05840   0.02997   0.08838   0.05625
   D132      -2.11780  -0.00003   0.06081   0.02814   0.08890  -2.02890
   D133       0.02922  -0.00017   0.04967   0.03541   0.08501   0.11423
   D134      -2.07083  -0.00006   0.05441   0.03463   0.08902  -1.98182
   D135       2.12669  -0.00009   0.05682   0.03279   0.08953   2.21621
   D136      -2.10393  -0.00008   0.05274   0.03751   0.09026  -2.01367
   D137       2.07920   0.00004   0.05748   0.03673   0.09427   2.17347
   D138      -0.00646   0.00000   0.05990   0.03489   0.09478   0.08832
   D139      -2.08273   0.00008  -0.05124  -0.02692  -0.07815  -2.16088
   D140       2.15177  -0.00004  -0.05342  -0.02377  -0.07715   2.07461
   D141      -0.01203  -0.00001  -0.05225  -0.02663  -0.07888  -0.09091
   D142      -0.08288   0.00013  -0.04611  -0.03129  -0.07736  -0.16024
   D143      -2.13157   0.00001  -0.04829  -0.02814  -0.07637  -2.20794
   D144       1.98782   0.00004  -0.04712  -0.03099  -0.07810   1.90973
   D145       2.05721   0.00002  -0.04928  -0.03430  -0.08361   1.97361
   D146       0.00853  -0.00009  -0.05146  -0.03115  -0.08262  -0.07409
   D147      -2.15527  -0.00007  -0.05029  -0.03400  -0.08435  -2.23962
   D148       3.10692   0.00002  -0.00038  -0.00016  -0.00054   3.10638
   D149      -0.01720   0.00004  -0.00031   0.00000  -0.00031  -0.01751
   D150       0.00502  -0.00001  -0.00143   0.00207   0.00064   0.00566
   D151      -3.11909   0.00001  -0.00136   0.00223   0.00087  -3.11822
   D152      -3.10566  -0.00005   0.00033   0.00019   0.00052  -3.10513
   D153       0.01785  -0.00004   0.00122  -0.00270  -0.00148   0.01638
   D154      -0.00402   0.00000   0.00140  -0.00220  -0.00079  -0.00481
   D155       3.11949   0.00000   0.00229  -0.00508  -0.00279   3.11670
   D156       0.03358   0.00016  -0.03761  -0.02861  -0.06629  -0.03271
   D157       2.09060   0.00004  -0.03854  -0.02911  -0.06769   2.02291
   D158      -2.03134   0.00002  -0.04172  -0.02515  -0.06688  -2.09822
   D159       2.12796   0.00002  -0.04200  -0.02988  -0.07196   2.05600
   D160      -2.09820  -0.00011  -0.04292  -0.03039  -0.07336  -2.17156
   D161       0.06304  -0.00012  -0.04610  -0.02642  -0.07255  -0.00951
   D162      -2.05182   0.00015  -0.04666  -0.02535  -0.07202  -2.12384
   D163       0.00520   0.00003  -0.04758  -0.02585  -0.07342  -0.06822
   D164       2.16644   0.00001  -0.05077  -0.02189  -0.07261   2.09383
   D165       0.00187   0.00001  -0.00003   0.00120   0.00117   0.00305
   D166      -3.13800   0.00005   0.00002   0.00074   0.00076  -3.13724
   D167      -3.14043  -0.00011  -0.00069   0.00350   0.00281  -3.13762
   D168       0.00288  -0.00007  -0.00063   0.00303   0.00240   0.00528
   D169      -0.00080   0.00003   0.00003  -0.00016  -0.00014  -0.00094
   D170       3.13791   0.00002   0.00023  -0.00040  -0.00017   3.13774
   D171      -3.13810   0.00002  -0.00037   0.00032  -0.00004  -3.13814
   D172       0.00062   0.00001  -0.00017   0.00009  -0.00008   0.00054
   D173       0.00087   0.00003   0.00094   0.00041   0.00134   0.00221
   D174      -3.13934   0.00000  -0.00072   0.00068  -0.00004  -3.13938
   D175       3.12489   0.00001   0.00087   0.00024   0.00111   3.12600
   D176      -0.01532  -0.00001  -0.00079   0.00051  -0.00027  -0.01560
   D177      -0.00286   0.00000  -0.00088  -0.00016  -0.00104  -0.00390
   D178       3.13491   0.00003   0.00060  -0.00025   0.00035   3.13526
   D179      -3.12631  -0.00001  -0.00178   0.00274   0.00096  -3.12535
   D180       0.01146   0.00003  -0.00031   0.00265   0.00235   0.01380
   D181       0.00042  -0.00003   0.00003   0.00029   0.00031   0.00073
   D182      -3.14000   0.00001  -0.00019   0.00048   0.00029  -3.13971
   D183       3.14029  -0.00007  -0.00003   0.00075   0.00072   3.14101
   D184      -0.00013  -0.00003  -0.00025   0.00095   0.00070   0.00057
   D185      -0.00096   0.00001  -0.00002  -0.00080  -0.00083  -0.00179
   D186       3.13947  -0.00003   0.00020  -0.00100  -0.00080   3.13866
   D187      -3.13967   0.00002  -0.00022  -0.00057  -0.00079  -3.14046
   D188       0.00075  -0.00002   0.00000  -0.00077  -0.00077  -0.00001
   D189       3.09864  -0.00008  -0.00480  -0.00678  -0.01158   3.08706
   D190      -0.00768  -0.00004  -0.00035  -0.00277  -0.00312  -0.01080
   D191      -0.04434  -0.00006  -0.00313  -0.00706  -0.01019  -0.05453
   D192       3.13253  -0.00001   0.00132  -0.00304  -0.00173   3.13080
   D193      -3.09770   0.00007   0.00476   0.00666   0.01142  -3.08627
   D194       0.00865   0.00002   0.00032   0.00265   0.00297   0.01162
   D195       0.04773   0.00004   0.00328   0.00674   0.01003   0.05776
   D196      -3.12911  -0.00001  -0.00116   0.00273   0.00157  -3.12754
         Item               Value     Threshold  Converged?
 Maximum Force            0.007920     0.000450     NO 
 RMS     Force            0.001002     0.000300     NO 
 Maximum Displacement     0.591254     0.001800     NO 
 RMS     Displacement     0.128274     0.001200     NO 
 Predicted change in Energy=-1.400958D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.377659   -0.872704    0.359329
      2         15           0        0.210004   -1.883358    2.698250
      3          8           0        0.524075   -1.379308    1.205887
      4          8           0        3.736566   -0.451031   -1.218291
      5          8           0        6.972337   -0.453368   -2.387061
      6          8           0       -4.304145   -1.939343    0.346220
      7          8           0       -2.990935   -0.400375    1.638082
      8          8           0       -1.290870   -2.377671    2.548750
      9          8           0        1.099234   -3.190186    2.842861
     10          8           0        3.616930   -0.173082    1.031948
     11          8           0        0.405619   -0.929553    3.777646
     12          7           0       -2.042740   -1.266938   -0.506405
     13          7           0        1.931342    0.693016   -0.386300
     14          7           0       -5.717230    3.635470   -2.621860
     15          6           0       -0.127020   -0.199750    0.792092
     16          6           0        0.945639    0.930589    0.641930
     17          6           0       -0.851548   -0.466268   -0.551005
     18          6           0       -2.086187   -2.368425   -1.439909
     19          6           0        0.213916    2.273336    0.447834
     20          6           0       -1.225392   -3.589231   -1.072015
     21          6           0        1.098087    3.444278    0.690327
     22          6           0        5.050404   -1.006004   -1.047277
     23          6           0       -4.025744    0.411748   -0.496882
     24          6           0       -1.934232   -4.458470   -0.057679
     25          6           0       -0.925879   -4.378395   -2.329315
     26          6           0        5.217833   -2.085240   -2.125474
     27          6           0        3.096009    0.008734   -0.079014
     28          6           0        6.112826    0.058811   -1.367422
     29          6           0        6.461397   -1.684959   -2.909929
     30          6           0        1.601046    3.698587    1.973021
     31          6           0        1.411212    4.320009   -0.354893
     32          6           0       -5.091974    0.213457   -1.387224
     33          6           0       -3.562548    1.723163   -0.316392
     34          6           0        2.410435    4.809461    2.201357
     35          6           0        2.220550    5.431664   -0.122789
     36          6           0       -5.672637    1.262741   -2.075816
     37          6           0       -4.119844    2.795584   -0.987286
     38          6           0        2.722095    5.677647    1.154399
     39          6           0       -5.193109    2.588419   -1.896682
     40          1           0       -0.855767    0.122474    1.593290
     41          1           0        1.511555    0.984277    1.626018
     42          1           0       -0.106389   -0.965134   -1.235852
     43          1           0       -1.119052    0.542093   -0.989786
     44          1           0       -3.160393   -2.708187   -1.534252
     45          1           0       -1.757788   -1.995538   -2.454412
     46          1           0       -0.220636    2.332865   -0.585545
     47          1           0       -0.640996    2.305889    1.179091
     48          1           0       -0.250583   -3.235837   -0.630043
     49          1           0        1.607562    0.637868   -1.325619
     50          1           0        5.172541   -1.417339   -0.010420
     51          1           0       -2.185122   -3.866564    0.857079
     52          1           0       -1.280266   -5.314138    0.237656
     53          1           0       -2.884673   -4.866711   -0.481990
     54          1           0       -0.308938   -3.773699   -3.037157
     55          1           0       -0.361081   -5.306625   -2.070406
     56          1           0       -1.872235   -4.673101   -2.844482
     57          1           0        4.317009   -2.118888   -2.788375
     58          1           0        5.339146   -3.090902   -1.655217
     59          1           0        6.762753    0.281425   -0.483614
     60          1           0        5.645054    1.001295   -1.752858
     61          1           0        7.286573   -2.436915   -2.811668
     62          1           0        6.235906   -1.512541   -3.993819
     63          1           0        1.355605    3.019141    2.804405
     64          1           0        1.021872    4.130836   -1.366361
     65          1           0       -5.486576   -0.811069   -1.526359
     66          1           0       -2.738632    1.904775    0.398989
     67          1           0        2.804924    5.000075    3.210694
     68          1           0        2.464648    6.112954   -0.951222
     69          1           0       -6.508555    1.066649   -2.763865
     70          1           0       -3.732047    3.810499   -0.813866
     71          1           0        3.362664    6.552957    1.336627
     72          1           0       -1.950819   -1.913151    3.067890
     73          1           0        1.695655   -3.187601    3.590591
     74          1           0       -5.509426    4.557945   -2.325213
     75          1           0       -6.583124    3.495145   -3.083072
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0923342      0.0591412      0.0477605
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2693.4729462820 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.683527364532     A.U. after   14 cycles
             Convg  =    0.5219D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001428457   -0.000546165   -0.002784133
      2       15           0.001933104    0.001178901    0.001400820
      3        8          -0.001024641    0.001301509   -0.002210041
      4        8          -0.000062557   -0.000060863    0.000620072
      5        8           0.000655430    0.000167449    0.000271297
      6        8          -0.000072364   -0.000291684    0.000370397
      7        8          -0.002341370    0.001692028    0.002016973
      8        8          -0.000173253    0.002624390    0.001539042
      9        8           0.001130700    0.000431155   -0.000016652
     10        8           0.000337772    0.000299326   -0.000529077
     11        8          -0.000299178   -0.000472744    0.000536936
     12        7           0.000703227   -0.000639284    0.001800297
     13        7           0.000293152    0.000822499    0.000301161
     14        7          -0.000150535    0.000525550    0.000260945
     15        6          -0.000056370   -0.002081448   -0.001540809
     16        6          -0.000622735   -0.000613943   -0.000566910
     17        6          -0.001746792   -0.001135250    0.000302580
     18        6           0.000260314    0.001091502   -0.000376750
     19        6           0.000212038    0.000432365   -0.000165722
     20        6          -0.000041406   -0.000374815   -0.000169381
     21        6          -0.000318473   -0.000077876    0.000453286
     22        6           0.000020191   -0.000653835   -0.000846858
     23        6          -0.000326108    0.000386878    0.000093018
     24        6           0.000694466    0.000257917    0.000192359
     25        6           0.000062917    0.000121313   -0.000404331
     26        6          -0.000578475   -0.000301130    0.000857199
     27        6           0.000565218   -0.000966562   -0.001215495
     28        6           0.000334165    0.000972131    0.000090785
     29        6           0.000456396   -0.000505097    0.000473861
     30        6           0.000467080    0.000130166   -0.000009760
     31        6          -0.000344408   -0.000146494   -0.000370791
     32        6          -0.000018795    0.000174374   -0.000278337
     33        6           0.000047024   -0.000067855    0.000275113
     34        6          -0.000136846   -0.000169851    0.000039013
     35        6           0.000108130    0.000020885   -0.000246679
     36        6           0.000088544    0.000063506   -0.000042957
     37        6           0.000143696   -0.000056306   -0.000086380
     38        6          -0.000114870   -0.000000076    0.000210636
     39        6           0.000130044   -0.000502289   -0.000100351
     40        1           0.000352928   -0.001141319    0.000171741
     41        1           0.000238301   -0.000550171    0.000301244
     42        1          -0.000702629   -0.000367284    0.000093799
     43        1          -0.000437667    0.000298562    0.000240929
     44        1          -0.000128227    0.000344009   -0.000155111
     45        1           0.000050018   -0.000113264   -0.000139382
     46        1           0.000175274   -0.000344739    0.000116260
     47        1          -0.000553691    0.000231248   -0.000249437
     48        1          -0.000125186    0.000061090    0.000121554
     49        1          -0.000205002    0.000733999    0.000455744
     50        1           0.000638888   -0.000672474   -0.000294880
     51        1          -0.000191402    0.000103012    0.000307312
     52        1           0.000159506   -0.000126068    0.000173614
     53        1          -0.000663425   -0.000028351    0.000073345
     54        1           0.000135094    0.000165082    0.000025314
     55        1           0.000041427   -0.000192494   -0.000086397
     56        1          -0.000225682    0.000070166    0.000026457
     57        1          -0.000196958   -0.000038720    0.000157470
     58        1          -0.000205840   -0.000308849    0.000063646
     59        1           0.000163094    0.000129624    0.000024586
     60        1           0.000009227    0.000245217    0.000082223
     61        1           0.000241244   -0.000099716    0.000044681
     62        1          -0.000000637    0.000079158    0.000071704
     63        1          -0.000037552    0.000199361   -0.000275874
     64        1          -0.000105611    0.000023515    0.000101761
     65        1          -0.000128857   -0.000231800    0.000088121
     66        1           0.000096710    0.000065115   -0.000088505
     67        1           0.000052222    0.000043333   -0.000127278
     68        1           0.000028940    0.000102212    0.000129270
     69        1          -0.000073462   -0.000012941    0.000065651
     70        1           0.000020068    0.000098168   -0.000015998
     71        1           0.000105495    0.000108369   -0.000036188
     72        1           0.000748802   -0.001864135   -0.001233105
     73        1          -0.000800881   -0.000136373   -0.000327816
     74        1           0.000001160    0.000090131   -0.000062097
     75        1          -0.000118579    0.000007053    0.000011266
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002784133 RMS     0.000640465

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005010493 RMS     0.000740977
 Search for a local minimum.
 Step number  17 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   14   15   16   17
 DE= -1.78D-03 DEPred=-1.40D-03 R= 1.27D+00
 SS=  1.41D+00  RLast= 6.92D-01 DXNew= 2.2241D+00 2.0751D+00
 Trust test= 1.27D+00 RLast= 6.92D-01 DXMaxT set to 2.08D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00083   0.00229   0.00288   0.00370   0.00378
     Eigenvalues ---    0.00416   0.00478   0.00643   0.00671   0.00744
     Eigenvalues ---    0.00763   0.00872   0.01020   0.01064   0.01394
     Eigenvalues ---    0.01499   0.01554   0.01556   0.01582   0.01798
     Eigenvalues ---    0.01972   0.02008   0.02060   0.02136   0.02154
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02156   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02161   0.02526
     Eigenvalues ---    0.02615   0.02911   0.02963   0.03069   0.03478
     Eigenvalues ---    0.03800   0.03854   0.04019   0.04120   0.04177
     Eigenvalues ---    0.04627   0.04759   0.04906   0.05039   0.05174
     Eigenvalues ---    0.05222   0.05281   0.05405   0.05445   0.05591
     Eigenvalues ---    0.05603   0.05651   0.05665   0.05684   0.05743
     Eigenvalues ---    0.05772   0.05898   0.05905   0.06261   0.06439
     Eigenvalues ---    0.06596   0.07273   0.08417   0.08513   0.09338
     Eigenvalues ---    0.09800   0.10049   0.10112   0.10472   0.11010
     Eigenvalues ---    0.11406   0.11589   0.11864   0.11993   0.12836
     Eigenvalues ---    0.13245   0.13415   0.13479   0.13806   0.14382
     Eigenvalues ---    0.14876   0.15444   0.15795   0.15948   0.15986
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16005   0.16018   0.16023   0.16046
     Eigenvalues ---    0.16133   0.16243   0.16605   0.16890   0.18258
     Eigenvalues ---    0.19103   0.19991   0.20428   0.20726   0.21065
     Eigenvalues ---    0.21996   0.21999   0.22000   0.22031   0.22292
     Eigenvalues ---    0.22480   0.22723   0.22853   0.23268   0.23408
     Eigenvalues ---    0.23555   0.24713   0.24915   0.24974   0.24977
     Eigenvalues ---    0.25171   0.25224   0.25384   0.27121   0.27985
     Eigenvalues ---    0.28425   0.28671   0.29225   0.29441   0.29511
     Eigenvalues ---    0.29717   0.30075   0.30933   0.31567   0.31818
     Eigenvalues ---    0.32401   0.33823   0.33874   0.33936   0.34009
     Eigenvalues ---    0.34081   0.34089   0.34139   0.34170   0.34202
     Eigenvalues ---    0.34210   0.34213   0.34224   0.34236   0.34246
     Eigenvalues ---    0.34286   0.34330   0.34367   0.34388   0.34392
     Eigenvalues ---    0.34514   0.34638   0.34759   0.35104   0.35160
     Eigenvalues ---    0.35176   0.35184   0.35212   0.35254   0.35265
     Eigenvalues ---    0.35272   0.35278   0.35621   0.36506   0.38258
     Eigenvalues ---    0.38614   0.39232   0.41987   0.42072   0.42136
     Eigenvalues ---    0.42349   0.43061   0.44124   0.45060   0.45498
     Eigenvalues ---    0.45752   0.45880   0.46365   0.46447   0.46470
     Eigenvalues ---    0.46477   0.46483   0.46484   0.46553   0.47251
     Eigenvalues ---    0.47946   0.48177   0.48433   0.49584   0.50998
     Eigenvalues ---    0.51353   0.56704   0.59707   0.71250   0.75602
     Eigenvalues ---    0.89965   0.92591   0.95108   1.020901000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.68914816D-03 EMin= 8.30785667D-04
 Quartic linear search produced a step of  0.36455.
 Iteration  1 RMS(Cart)=  0.12259549 RMS(Int)=  0.00482355
 Iteration  2 RMS(Cart)=  0.00678280 RMS(Int)=  0.00021922
 Iteration  3 RMS(Cart)=  0.00013523 RMS(Int)=  0.00017075
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00017075
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66998  -0.00025   0.00068   0.00285   0.00353   2.67351
    R2        2.67772   0.00249   0.00059   0.00737   0.00797   2.68569
    R3        3.09761  -0.00142  -0.00010  -0.00203  -0.00213   3.09548
    R4        3.16377  -0.00061  -0.00015  -0.00660  -0.00675   3.15702
    R5        3.03527   0.00269   0.00141   0.01097   0.01237   3.04764
    R6        2.99944   0.00072  -0.00114  -0.00399  -0.00513   2.99431
    R7        2.99952   0.00014  -0.00061  -0.00137  -0.00198   2.99753
    R8        2.74701   0.00077   0.00016  -0.00113  -0.00097   2.74604
    R9        2.66345   0.00214  -0.00175  -0.00009  -0.00184   2.66161
   R10        2.71451  -0.00189   0.00037  -0.00221  -0.00183   2.71268
   R11        2.61824  -0.00220   0.00068  -0.00050   0.00019   2.61843
   R12        2.69956  -0.00068  -0.00038  -0.00131  -0.00158   2.69799
   R13        2.70651  -0.00057   0.00011   0.00020   0.00047   2.70699
   R14        1.81337   0.00043   0.00103   0.00435   0.00539   1.81876
   R15        1.80746   0.00034   0.00043   0.00008   0.00051   1.80797
   R16        2.34406  -0.00051  -0.00016  -0.00092  -0.00108   2.34298
   R17        2.71358   0.00064   0.00194   0.00123   0.00318   2.71676
   R18        2.72971   0.00122   0.00092  -0.00256  -0.00164   2.72808
   R19        2.72888  -0.00190   0.00025   0.00056   0.00080   2.72968
   R20        2.61788  -0.00293   0.00122   0.00169   0.00290   2.62078
   R21        1.88044  -0.00057   0.00068   0.00141   0.00209   1.88253
   R22        2.60268  -0.00071   0.00110   0.00099   0.00209   2.60477
   R23        1.87278  -0.00010   0.00072   0.00203   0.00275   1.87553
   R24        1.87281  -0.00012   0.00073   0.00199   0.00272   1.87554
   R25        2.95838  -0.00069   0.00020   0.00015   0.00035   2.95873
   R26        2.92748  -0.00345   0.00050  -0.00272  -0.00222   2.92526
   R27        2.13532   0.00060  -0.00010   0.00276   0.00266   2.13798
   R28        2.91291  -0.00071  -0.00153  -0.00378  -0.00531   2.90760
   R29        2.14762   0.00002   0.00007   0.00013   0.00020   2.14782
   R30        2.13225   0.00014  -0.00038  -0.00236  -0.00275   2.12950
   R31        2.13872  -0.00042   0.00023  -0.00047  -0.00024   2.13847
   R32        2.90716   0.00014   0.00116  -0.00007   0.00109   2.90825
   R33        2.13653  -0.00006  -0.00011   0.00010  -0.00001   2.13651
   R34        2.13473   0.00016  -0.00003  -0.00051  -0.00054   2.13418
   R35        2.81034   0.00002  -0.00023  -0.00222  -0.00245   2.80789
   R36        2.12142   0.00006   0.00008   0.00193   0.00200   2.12343
   R37        2.12682  -0.00055  -0.00002   0.00118   0.00116   2.12798
   R38        2.85774   0.00062  -0.00002  -0.00026  -0.00028   2.85746
   R39        2.86173   0.00047   0.00057   0.00011   0.00068   2.86241
   R40        2.13002   0.00014  -0.00015  -0.00035  -0.00050   2.12951
   R41        2.64760  -0.00051  -0.00010  -0.00140  -0.00150   2.64610
   R42        2.64388   0.00022   0.00011   0.00127   0.00138   2.64526
   R43        2.90015  -0.00159  -0.00003   0.00177   0.00157   2.90173
   R44        2.90617  -0.00148   0.00008   0.00169   0.00168   2.90785
   R45        2.12053  -0.00071  -0.00008  -0.00289  -0.00298   2.11755
   R46        2.65160  -0.00006   0.00017   0.00117   0.00134   2.65294
   R47        2.65029  -0.00012  -0.00008   0.00004  -0.00004   2.65025
   R48        2.11285   0.00022  -0.00017   0.00045   0.00028   2.11313
   R49        2.11029  -0.00018  -0.00004   0.00007   0.00003   2.11033
   R50        2.11281  -0.00065   0.00023  -0.00002   0.00022   2.11303
   R51        2.11051  -0.00018  -0.00003  -0.00009  -0.00012   2.11038
   R52        2.11078  -0.00020  -0.00002  -0.00015  -0.00017   2.11062
   R53        2.11095  -0.00021   0.00000   0.00000   0.00000   2.11096
   R54        2.87961  -0.00094  -0.00047  -0.00062  -0.00109   2.87852
   R55        2.11451  -0.00024   0.00004  -0.00237  -0.00233   2.11218
   R56        2.11042  -0.00026  -0.00014   0.00016   0.00002   2.11045
   R57        2.11538  -0.00010  -0.00016   0.00000  -0.00016   2.11522
   R58        2.11755  -0.00024   0.00000  -0.00156  -0.00156   2.11598
   R59        2.11785  -0.00024  -0.00001  -0.00141  -0.00142   2.11643
   R60        2.11733  -0.00009  -0.00009   0.00004  -0.00005   2.11728
   R61        2.63296   0.00004  -0.00004   0.00036   0.00032   2.63328
   R62        2.08135  -0.00006   0.00000   0.00005   0.00006   2.08141
   R63        2.63526  -0.00015   0.00001  -0.00045  -0.00043   2.63482
   R64        2.07908  -0.00014   0.00003   0.00018   0.00021   2.07928
   R65        2.61324  -0.00014   0.00005  -0.00059  -0.00054   2.61270
   R66        2.09131  -0.00028   0.00010   0.00017   0.00026   2.09157
   R67        2.61218  -0.00004   0.00006  -0.00030  -0.00023   2.61194
   R68        2.09034  -0.00013  -0.00006   0.00039   0.00034   2.09068
   R69        2.63683  -0.00009   0.00004  -0.00021  -0.00017   2.63666
   R70        2.07931  -0.00014   0.00000   0.00003   0.00003   2.07934
   R71        2.63430   0.00016  -0.00005   0.00048   0.00043   2.63473
   R72        2.07874  -0.00017   0.00000   0.00000   0.00000   2.07873
   R73        2.68545  -0.00006  -0.00045  -0.00075  -0.00120   2.68424
   R74        2.07923  -0.00010   0.00006   0.00034   0.00040   2.07963
   R75        2.68701  -0.00014  -0.00039  -0.00091  -0.00130   2.68571
   R76        2.07914  -0.00010   0.00004   0.00028   0.00031   2.07945
   R77        2.07844  -0.00016  -0.00002  -0.00008  -0.00010   2.07834
    A1        2.02526  -0.00035  -0.00103  -0.00536  -0.00642   2.01884
    A2        1.92576   0.00042  -0.00027  -0.00259  -0.00290   1.92285
    A3        1.89717  -0.00013   0.00024   0.00442   0.00466   1.90182
    A4        1.91191  -0.00223   0.00009  -0.00498  -0.00492   1.90698
    A5        1.88750   0.00176   0.00038   0.00400   0.00439   1.89189
    A6        1.80253   0.00072   0.00083   0.00617   0.00699   1.80952
    A7        1.76717   0.00026  -0.00513  -0.01116  -0.01628   1.75090
    A8        1.80645   0.00032   0.00115   0.00345   0.00463   1.81108
    A9        2.04620  -0.00087  -0.00619  -0.03049  -0.03655   2.00964
   A10        1.85659  -0.00045   0.00408   0.00162   0.00546   1.86205
   A11        1.98398   0.00023   0.00568   0.02591   0.03115   2.01513
   A12        1.97923   0.00050   0.00049   0.00916   0.00920   1.98843
   A13        2.03207  -0.00364  -0.00369  -0.00052  -0.00421   2.02786
   A14        2.04111  -0.00306   0.00338  -0.00015   0.00322   2.04434
   A15        1.93290  -0.00020  -0.00033   0.00033  -0.00029   1.93260
   A16        2.03600   0.00028   0.00042   0.00811   0.00853   2.04453
   A17        2.00241   0.00029  -0.00150   0.00085  -0.00065   2.00176
   A18        2.16260  -0.00092  -0.00123  -0.00668  -0.00793   2.15467
   A19        2.09464   0.00068   0.00052   0.00656   0.00707   2.10171
   A20        2.01535   0.00036   0.00025   0.00184   0.00208   2.01743
   A21        2.09115  -0.00004  -0.00403  -0.00403  -0.00923   2.08192
   A22        2.04784   0.00020  -0.00379  -0.00416  -0.00925   2.03859
   A23        2.04380  -0.00027  -0.00446  -0.00861  -0.01433   2.02947
   A24        2.06036   0.00000  -0.00454  -0.00493  -0.01053   2.04983
   A25        2.05995   0.00001  -0.00456  -0.00482  -0.01044   2.04951
   A26        2.04239   0.00001  -0.00506  -0.00606  -0.01240   2.02999
   A27        1.89220   0.00293   0.00083   0.00317   0.00397   1.89617
   A28        1.90351  -0.00221   0.00412   0.00039   0.00449   1.90800
   A29        1.90542  -0.00040  -0.00159   0.00102  -0.00056   1.90486
   A30        1.94069  -0.00031   0.00188  -0.00269  -0.00085   1.93984
   A31        1.87970  -0.00009  -0.00030   0.00434   0.00402   1.88372
   A32        1.94139   0.00018  -0.00490  -0.00593  -0.01082   1.93057
   A33        2.00117  -0.00176   0.00176  -0.00566  -0.00390   1.99727
   A34        1.95808  -0.00024  -0.00145  -0.00057  -0.00202   1.95606
   A35        1.85921   0.00102  -0.00100   0.00084  -0.00017   1.85904
   A36        1.89207   0.00174   0.00022   0.00792   0.00814   1.90021
   A37        1.86737   0.00013  -0.00041  -0.00152  -0.00193   1.86544
   A38        1.87996  -0.00090   0.00088  -0.00111  -0.00023   1.87973
   A39        2.04538  -0.00501  -0.00091   0.00089  -0.00003   2.04535
   A40        1.89670   0.00104  -0.00004  -0.00533  -0.00537   1.89133
   A41        1.88889   0.00273   0.00054   0.00468   0.00521   1.89410
   A42        1.86860   0.00171   0.00332  -0.00005   0.00327   1.87187
   A43        1.86857   0.00031  -0.00314  -0.00162  -0.00476   1.86381
   A44        1.89093  -0.00063   0.00030   0.00157   0.00189   1.89282
   A45        2.01944  -0.00096   0.00003  -0.00040  -0.00037   2.01907
   A46        1.88773   0.00045  -0.00043   0.00073   0.00030   1.88803
   A47        1.89644   0.00037   0.00074   0.00070   0.00144   1.89788
   A48        1.88926   0.00005  -0.00015   0.00132   0.00118   1.89044
   A49        1.89025   0.00025   0.00026  -0.00316  -0.00290   1.88735
   A50        1.87598  -0.00012  -0.00052   0.00094   0.00042   1.87640
   A51        1.96396  -0.00151   0.00162   0.00142   0.00305   1.96701
   A52        1.92394   0.00084  -0.00124   0.00190   0.00066   1.92460
   A53        1.87965   0.00009  -0.00052  -0.00184  -0.00236   1.87729
   A54        1.91610   0.00039   0.00034  -0.00093  -0.00059   1.91551
   A55        1.89958   0.00040  -0.00056  -0.00133  -0.00189   1.89769
   A56        1.87813  -0.00018   0.00030   0.00069   0.00099   1.87913
   A57        1.93292  -0.00001  -0.00021   0.00024   0.00003   1.93295
   A58        1.90250  -0.00004   0.00038  -0.00084  -0.00046   1.90204
   A59        1.90591   0.00002  -0.00026  -0.00178  -0.00205   1.90387
   A60        1.92843   0.00017   0.00001   0.00071   0.00072   1.92914
   A61        1.89925  -0.00016   0.00005   0.00107   0.00112   1.90037
   A62        1.89430   0.00003   0.00004   0.00059   0.00063   1.89493
   A63        2.10091  -0.00090   0.00063   0.00118   0.00181   2.10272
   A64        2.09911   0.00071  -0.00050  -0.00086  -0.00137   2.09775
   A65        2.08289   0.00019  -0.00016  -0.00027  -0.00044   2.08245
   A66        1.86276   0.00000   0.00070  -0.00116  -0.00027   1.86249
   A67        1.91726   0.00001  -0.00010  -0.00215  -0.00208   1.91519
   A68        1.92963  -0.00021   0.00190   0.00353   0.00531   1.93494
   A69        1.83930   0.00032  -0.00092  -0.00112  -0.00264   1.83666
   A70        1.96006  -0.00001  -0.00112  -0.00018  -0.00114   1.95892
   A71        1.95085  -0.00008  -0.00053   0.00071   0.00034   1.95119
   A72        2.10626  -0.00016  -0.00079  -0.00314  -0.00393   2.10233
   A73        2.12202   0.00012   0.00103   0.00418   0.00521   2.12722
   A74        2.05417   0.00004  -0.00026  -0.00114  -0.00140   2.05276
   A75        1.92800   0.00015   0.00007   0.00062   0.00068   1.92869
   A76        1.92125   0.00019   0.00005  -0.00027  -0.00022   1.92103
   A77        1.93241  -0.00007   0.00009   0.00058   0.00068   1.93309
   A78        1.89724  -0.00026   0.00031  -0.00152  -0.00121   1.89603
   A79        1.88919   0.00008  -0.00052   0.00117   0.00065   1.88985
   A80        1.89485  -0.00010  -0.00001  -0.00061  -0.00062   1.89423
   A81        1.93190   0.00014   0.00000   0.00044   0.00043   1.93233
   A82        1.91837   0.00004   0.00019  -0.00074  -0.00055   1.91782
   A83        1.93138   0.00009  -0.00004  -0.00026  -0.00030   1.93108
   A84        1.89392  -0.00010  -0.00005  -0.00012  -0.00017   1.89376
   A85        1.89498  -0.00010  -0.00005   0.00038   0.00033   1.89531
   A86        1.89234  -0.00008  -0.00005   0.00032   0.00026   1.89260
   A87        1.84001   0.00002  -0.00069  -0.00021  -0.00156   1.83845
   A88        1.92786  -0.00009  -0.00123  -0.00192  -0.00296   1.92491
   A89        1.92759  -0.00003   0.00164  -0.00367  -0.00183   1.92576
   A90        1.93897  -0.00007  -0.00033   0.00133   0.00118   1.94015
   A91        1.94407   0.00006   0.00098  -0.00134  -0.00017   1.94390
   A92        1.88581   0.00009  -0.00037   0.00550   0.00502   1.89083
   A93        2.08709  -0.00034   0.00074  -0.00055   0.00019   2.08728
   A94        1.95002   0.00007  -0.00039  -0.00063  -0.00103   1.94899
   A95        2.24481   0.00028  -0.00052   0.00132   0.00079   2.24560
   A96        1.89230  -0.00002  -0.00114   0.00007  -0.00154   1.89076
   A97        1.86033   0.00018  -0.00029  -0.00012  -0.00025   1.86009
   A98        1.88305  -0.00001   0.00081   0.00013   0.00108   1.88413
   A99        1.95458  -0.00012   0.00120  -0.00246  -0.00115   1.95343
   A100       1.94505  -0.00011  -0.00090  -0.00171  -0.00252   1.94253
   A101       1.92482   0.00010   0.00031   0.00417   0.00444   1.92926
   A102       1.90612  -0.00010   0.00010   0.00028   0.00004   1.90616
   A103       1.85698   0.00003  -0.00028  -0.00115  -0.00133   1.85565
   A104       1.86778   0.00014  -0.00005  -0.00117  -0.00110   1.86667
   A105       1.96004  -0.00010  -0.00037  -0.00029  -0.00058   1.95946
   A106       1.95431   0.00002   0.00035  -0.00172  -0.00131   1.95300
   A107       1.91372   0.00001   0.00024   0.00400   0.00421   1.91793
   A108       2.09821   0.00000   0.00008   0.00024   0.00032   2.09853
   A109       2.09336  -0.00023   0.00019   0.00002   0.00020   2.09356
   A110       2.09162   0.00023  -0.00027  -0.00025  -0.00052   2.09110
   A111       2.09962  -0.00016   0.00011   0.00020   0.00031   2.09993
   A112       2.09439   0.00008   0.00011  -0.00011   0.00000   2.09439
   A113       2.08917   0.00007  -0.00022  -0.00009  -0.00031   2.08886
   A114       2.12680   0.00002  -0.00003   0.00024   0.00021   2.12701
   A115       2.07322  -0.00003   0.00002  -0.00044  -0.00042   2.07280
   A116       2.08303   0.00001   0.00001   0.00018   0.00020   2.08323
   A117       2.12920  -0.00007   0.00013   0.00061   0.00074   2.12994
   A118       2.07459  -0.00003   0.00001  -0.00145  -0.00144   2.07315
   A119       2.07922   0.00010  -0.00015   0.00082   0.00067   2.07989
   A120       2.09771  -0.00005   0.00007   0.00021   0.00028   2.09799
   A121       2.09061   0.00000  -0.00003  -0.00019  -0.00022   2.09039
   A122       2.09487   0.00005  -0.00005  -0.00002  -0.00007   2.09480
   A123       2.09667  -0.00002  -0.00001  -0.00013  -0.00014   2.09653
   A124       2.09111   0.00003  -0.00005   0.00002  -0.00003   2.09109
   A125       2.09540   0.00000   0.00005   0.00011   0.00016   2.09556
   A126       2.09830  -0.00007   0.00013   0.00016   0.00029   2.09859
   A127       2.08882   0.00004  -0.00009   0.00002  -0.00007   2.08875
   A128       2.09607   0.00002  -0.00003  -0.00019  -0.00022   2.09584
   A129       2.09634   0.00001   0.00001  -0.00004  -0.00003   2.09631
   A130       2.09100  -0.00003   0.00004  -0.00001   0.00003   2.09103
   A131       2.09584   0.00002  -0.00005   0.00005   0.00000   2.09584
   A132       2.09127   0.00004  -0.00010  -0.00023  -0.00033   2.09093
   A133       2.09548  -0.00001   0.00001   0.00014   0.00015   2.09563
   A134       2.09644  -0.00003   0.00009   0.00009   0.00018   2.09662
   A135       2.11112  -0.00005  -0.00004  -0.00017  -0.00022   2.11089
   A136       2.10974  -0.00001  -0.00009  -0.00009  -0.00019   2.10955
   A137       2.06149   0.00006   0.00002   0.00012   0.00013   2.06162
    D1       -3.00290   0.00050  -0.02578  -0.04119  -0.06699  -3.06988
    D2        0.30177  -0.00043  -0.02225  -0.05459  -0.07685   0.22491
    D3       -0.75265  -0.00134  -0.02726  -0.05395  -0.08119  -0.83384
    D4        2.55201  -0.00227  -0.02373  -0.06736  -0.09106   2.46096
    D5        1.25526   0.00008  -0.02637  -0.04840  -0.07478   1.18048
    D6       -1.72327  -0.00085  -0.02283  -0.06181  -0.08464  -1.80791
    D7       -0.31547  -0.00018   0.00467  -0.02310  -0.01844  -0.33390
    D8        2.78364  -0.00018   0.00419  -0.02608  -0.02190   2.76173
    D9       -2.52805  -0.00084   0.00554  -0.02202  -0.01647  -2.54452
   D10        0.57105  -0.00083   0.00506  -0.02500  -0.01994   0.55111
   D11        1.72980   0.00060   0.00488  -0.02102  -0.01614   1.71366
   D12       -1.45428   0.00061   0.00440  -0.02401  -0.01961  -1.47389
   D13        1.23347   0.00000   0.00037   0.00046   0.00106   1.23453
   D14       -3.12841  -0.00030   0.00341  -0.00044   0.00291  -3.12549
   D15       -0.93518   0.00002   0.00083  -0.00597  -0.00531  -0.94049
   D16       -2.04171   0.00161   0.07464   0.17836   0.25316  -1.78855
   D17        2.35909   0.00130   0.07401   0.17829   0.25260   2.61169
   D18        0.16854   0.00084   0.06674   0.14787   0.21415   0.38269
   D19        2.18074  -0.00070  -0.05852  -0.10350  -0.16203   2.01871
   D20       -2.24817  -0.00045  -0.06234  -0.11388  -0.17629  -2.42445
   D21       -0.05473  -0.00015  -0.05185  -0.07334  -0.12510  -0.17984
   D22        1.94312   0.00191   0.01015  -0.01054  -0.00041   1.94272
   D23       -2.22454   0.00198   0.01533  -0.01165   0.00370  -2.22084
   D24       -0.10005   0.00059   0.01091  -0.01806  -0.00714  -0.10719
   D25        2.59891  -0.00030  -0.00553  -0.01210  -0.01737   2.58154
   D26       -1.69866   0.00008  -0.00629  -0.01507  -0.02161  -1.72027
   D27        0.46247  -0.00017  -0.00573  -0.01323  -0.01897   0.44350
   D28       -0.10359  -0.00019  -0.00484  -0.00967  -0.01451  -0.11809
   D29        2.98874   0.00010  -0.00873  -0.00687  -0.01560   2.97314
   D30        0.14606  -0.00008   0.01375   0.00071   0.01444   0.16050
   D31        2.25322  -0.00014   0.01440  -0.00223   0.01210   2.26532
   D32       -1.96274   0.00007   0.01502   0.00265   0.01772  -1.94502
   D33       -0.07107  -0.00006   0.00675   0.00339   0.01016  -0.06091
   D34       -2.19042   0.00010   0.00731   0.00426   0.01161  -2.17881
   D35        2.04780  -0.00001   0.00720   0.00078   0.00795   2.05575
   D36        1.04059  -0.00155   0.00121   0.01447   0.01569   1.05628
   D37       -3.12281  -0.00199   0.00494   0.01072   0.01568  -3.10714
   D38       -1.07288  -0.00066   0.00557   0.01225   0.01784  -1.05505
   D39       -2.25735  -0.00062  -0.00215   0.02777   0.02560  -2.23175
   D40       -0.13757  -0.00106   0.00158   0.02402   0.02559  -0.11198
   D41        1.91236   0.00026   0.00221   0.02555   0.02775   1.94011
   D42       -1.97001   0.00026   0.00651  -0.01498  -0.00845  -1.97846
   D43        0.15185   0.00002   0.00601  -0.01297  -0.00694   0.14492
   D44        2.18328   0.00031   0.00557  -0.01109  -0.00550   2.17777
   D45        1.32138  -0.00048   0.00988  -0.02647  -0.01660   1.30478
   D46       -2.83994  -0.00072   0.00939  -0.02446  -0.01509  -2.85503
   D47       -0.80851  -0.00042   0.00894  -0.02258  -0.01366  -0.82217
   D48       -1.55899   0.00044   0.02352   0.01143   0.03486  -1.52413
   D49        2.55599  -0.00032   0.02300   0.00567   0.02859   2.58458
   D50        0.50294   0.00027   0.02336   0.00681   0.03009   0.53303
   D51        1.10309   0.00011  -0.00819  -0.02838  -0.03649   1.06660
   D52       -1.06511  -0.00065  -0.00871  -0.03414  -0.04276  -1.10788
   D53       -3.11816  -0.00006  -0.00835  -0.03300  -0.04127   3.12376
   D54        2.84842  -0.00012  -0.02233  -0.03145  -0.05360   2.79482
   D55       -0.34802   0.00018  -0.02662  -0.02841  -0.05484  -0.40286
   D56        0.18526   0.00008   0.00916   0.00708   0.01605   0.20130
   D57       -3.01118   0.00038   0.00487   0.01012   0.01480  -2.99638
   D58        2.90051   0.00004  -0.01498  -0.01462  -0.02929   2.87122
   D59       -0.28603   0.00002  -0.01815  -0.01845  -0.03629  -0.32232
   D60        0.28100  -0.00001   0.01788   0.01871   0.03628   0.31728
   D61       -2.90554  -0.00003   0.01471   0.01488   0.02928  -2.87626
   D62        1.11989  -0.00027  -0.00554   0.02655   0.02101   1.14090
   D63       -2.96049  -0.00049  -0.00598   0.02798   0.02200  -2.93849
   D64       -0.93742  -0.00060  -0.00505   0.02987   0.02481  -0.91261
   D65       -0.97255   0.00076  -0.01223   0.02567   0.01343  -0.95912
   D66        1.23025   0.00055  -0.01267   0.02710   0.01443   1.24468
   D67       -3.02986   0.00044  -0.01175   0.02899   0.01724  -3.01263
   D68       -3.10368   0.00079  -0.00714   0.03184   0.02472  -3.07896
   D69       -0.90087   0.00057  -0.00757   0.03327   0.02571  -0.87517
   D70        1.12219   0.00046  -0.00665   0.03516   0.02852   1.15071
   D71        1.27906  -0.00254   0.00745  -0.06146  -0.05402   1.22503
   D72       -0.85530  -0.00183   0.00548  -0.05500  -0.04954  -0.90484
   D73       -2.88006  -0.00210   0.00502  -0.05599  -0.05098  -2.93104
   D74       -2.91841  -0.00052   0.01220  -0.05894  -0.04674  -2.96515
   D75        1.23042   0.00019   0.01022  -0.05248  -0.04226   1.18816
   D76       -0.79435  -0.00008   0.00977  -0.05347  -0.04370  -0.83805
   D77       -0.82348  -0.00072   0.00979  -0.05925  -0.04945  -0.87293
   D78       -2.95784  -0.00001   0.00782  -0.05279  -0.04497  -3.00281
   D79        1.30058  -0.00028   0.00736  -0.05378  -0.04641   1.25418
   D80       -1.20632  -0.00075   0.00908  -0.01867  -0.00958  -1.21590
   D81        0.93899  -0.00070   0.00976  -0.01747  -0.00771   0.93128
   D82        2.98332  -0.00039   0.00914  -0.01666  -0.00752   2.97581
   D83        2.84922   0.00038   0.00768  -0.01696  -0.00928   2.83994
   D84       -1.28866   0.00044   0.00836  -0.01576  -0.00740  -1.29607
   D85        0.75567   0.00074   0.00773  -0.01495  -0.00722   0.74846
   D86        0.83433  -0.00019   0.00758  -0.01866  -0.01108   0.82326
   D87        2.97964  -0.00014   0.00826  -0.01746  -0.00920   2.97044
   D88       -1.25921   0.00016   0.00764  -0.01665  -0.00901  -1.26822
   D89        1.41022  -0.00025   0.00401  -0.00132   0.00269   1.41291
   D90       -2.74781  -0.00008   0.00414  -0.00084   0.00330  -2.74452
   D91       -0.68095  -0.00006   0.00425  -0.00165   0.00260  -0.67835
   D92       -0.71083  -0.00023   0.00466  -0.00301   0.00165  -0.70918
   D93        1.41432  -0.00005   0.00478  -0.00253   0.00225   1.41657
   D94       -2.80200  -0.00003   0.00490  -0.00334   0.00156  -2.80044
   D95       -2.73978  -0.00025   0.00521  -0.00314   0.00207  -2.73771
   D96       -0.61462  -0.00007   0.00534  -0.00266   0.00267  -0.61195
   D97        1.45224  -0.00005   0.00545  -0.00348   0.00198   1.45422
   D98       -1.15583   0.00031   0.01716  -0.01185   0.00531  -1.15052
   D99        2.01101   0.00017   0.01894  -0.01393   0.00502   2.01603
   D100       2.97766  -0.00001   0.01738  -0.01462   0.00276   2.98042
   D101      -0.13868  -0.00014   0.01916  -0.01670   0.00247  -0.13622
   D102       0.92614  -0.00025   0.01714  -0.01415   0.00300   0.92914
   D103      -2.19020  -0.00038   0.01893  -0.01622   0.00271  -2.18749
   D104      -0.99930  -0.00005   0.00642   0.00976   0.01617  -0.98313
   D105      -3.09469   0.00006   0.00595   0.01143   0.01738  -3.07731
   D106       1.09326   0.00011   0.00587   0.01200   0.01788   1.11113
   D107      -3.10916  -0.00010   0.00607   0.01019   0.01626  -3.09290
   D108       1.07863   0.00001   0.00561   0.01186   0.01747   1.09611
   D109      -1.01660   0.00005   0.00553   0.01243   0.01796  -0.99864
   D110       1.09585  -0.00013   0.00599   0.00838   0.01437   1.11023
   D111      -0.99954  -0.00002   0.00553   0.01006   0.01558  -0.98395
   D112      -3.09477   0.00003   0.00545   0.01063   0.01608  -3.07870
   D113       1.11770  -0.00004   0.00111  -0.00988  -0.00877   1.10893
   D114      -3.07359  -0.00005   0.00117  -0.01023  -0.00906  -3.08264
   D115      -0.98399  -0.00006   0.00120  -0.01048  -0.00928  -0.99326
   D116      -3.03761   0.00003   0.00110  -0.00969  -0.00858  -3.04619
   D117      -0.94571   0.00002   0.00116  -0.01004  -0.00887  -0.95458
   D118       1.14389   0.00000   0.00119  -0.01028  -0.00909   1.13480
   D119      -0.95643  -0.00005   0.00119  -0.00760  -0.00640  -0.96284
   D120       1.13546  -0.00007   0.00125  -0.00795  -0.00669   1.12877
   D121      -3.05812  -0.00008   0.00128  -0.00819  -0.00691  -3.06503
   D122      -3.12230  -0.00008   0.00100  -0.00108  -0.00008  -3.12238
   D123       0.01837   0.00005   0.00041   0.00086   0.00127   0.01964
   D124      -0.00572   0.00006  -0.00077   0.00097   0.00020  -0.00553
   D125       3.13494   0.00019  -0.00137   0.00291   0.00154   3.13649
   D126       3.12128   0.00005  -0.00118   0.00015  -0.00103   3.12025
   D127      -0.02472   0.00004  -0.00121  -0.00046  -0.00167  -0.02639
   D128       0.00467  -0.00007   0.00058  -0.00193  -0.00134   0.00333
   D129      -3.14132  -0.00007   0.00055  -0.00253  -0.00199   3.13988
   D130       2.15230  -0.00002   0.03076   0.00257   0.03329   2.18559
   D131       0.05625   0.00010   0.03222   0.00213   0.03438   0.09063
   D132      -2.02890   0.00006   0.03241  -0.00113   0.03119  -1.99771
   D133       0.11423  -0.00018   0.03099   0.00609   0.03704   0.15126
   D134      -1.98182  -0.00006   0.03245   0.00565   0.03812  -1.94370
   D135       2.21621  -0.00011   0.03264   0.00239   0.03494   2.25115
   D136      -2.01367  -0.00028   0.03290   0.00606   0.03900  -1.97467
   D137       2.17347  -0.00017   0.03437   0.00561   0.04008   2.21355
   D138       0.08832  -0.00021   0.03455   0.00235   0.03690   0.12522
   D139      -2.16088  -0.00003  -0.02849  -0.00141  -0.02985  -2.19073
   D140       2.07461  -0.00016  -0.02813   0.00013  -0.02793   2.04669
   D141      -0.09091  -0.00011  -0.02876  -0.00222  -0.03099  -0.12190
   D142      -0.16024   0.00015  -0.02820  -0.00435  -0.03251  -0.19275
   D143      -2.20794   0.00001  -0.02784  -0.00282  -0.03058  -2.23852
   D144       1.90973   0.00006  -0.02847  -0.00516  -0.03365   1.87608
   D145       1.97361   0.00029  -0.03048  -0.00489  -0.03541   1.93819
   D146      -0.07409   0.00016  -0.03012  -0.00335  -0.03348  -0.10757
   D147      -2.23962   0.00021  -0.03075  -0.00570  -0.03655  -2.27616
   D148       3.10638   0.00001  -0.00020   0.00007  -0.00012   3.10626
   D149      -0.01751   0.00003  -0.00011   0.00092   0.00081  -0.01669
   D150       0.00566   0.00001   0.00023   0.00281   0.00304   0.00871
   D151      -3.11822   0.00002   0.00032   0.00366   0.00397  -3.11425
   D152      -3.10513  -0.00002   0.00019  -0.00064  -0.00044  -3.10557
   D153       0.01638   0.00001  -0.00054  -0.00182  -0.00235   0.01403
   D154      -0.00481  -0.00002  -0.00029  -0.00359  -0.00388  -0.00869
   D155       3.11670   0.00001  -0.00102  -0.00477  -0.00579   3.11091
   D156      -0.03271   0.00018  -0.02417  -0.00605  -0.03020  -0.06290
   D157       2.02291   0.00010  -0.02468  -0.00747  -0.03217   1.99074
   D158      -2.09822   0.00005  -0.02438  -0.00371  -0.02805  -2.12627
   D159       2.05600   0.00005  -0.02623  -0.00775  -0.03404   2.02196
   D160      -2.17156  -0.00004  -0.02674  -0.00918  -0.03602  -2.20758
   D161      -0.00951  -0.00008  -0.02645  -0.00542  -0.03190  -0.04141
   D162      -2.12384   0.00016  -0.02625  -0.00077  -0.02696  -2.15081
   D163      -0.06822   0.00008  -0.02677  -0.00220  -0.02894  -0.09716
   D164       2.09383   0.00003  -0.02647   0.00156  -0.02482   2.06901
   D165       0.00305  -0.00001   0.00043   0.00058   0.00101   0.00405
   D166      -3.13724   0.00004   0.00028   0.00178   0.00206  -3.13518
   D167      -3.13762  -0.00013   0.00102  -0.00136  -0.00034  -3.13796
   D168       0.00528  -0.00009   0.00088  -0.00016   0.00071   0.00599
   D169      -0.00094   0.00003  -0.00005   0.00134   0.00130   0.00035
   D170       3.13774   0.00002  -0.00006   0.00064   0.00058   3.13832
   D171      -3.13814   0.00003  -0.00002   0.00195   0.00193  -3.13621
   D172       0.00054   0.00002  -0.00003   0.00125   0.00122   0.00176
   D173       0.00221   0.00002   0.00049   0.00071   0.00120   0.00341
   D174      -3.13938   0.00000  -0.00001   0.00084   0.00083  -3.13856
   D175       3.12600   0.00000   0.00040  -0.00015   0.00026   3.12626
   D176      -0.01560  -0.00001  -0.00010  -0.00002  -0.00011  -0.01571
   D177      -0.00390   0.00001  -0.00038   0.00083   0.00045  -0.00345
   D178       3.13526   0.00003   0.00013   0.00106   0.00118   3.13645
   D179      -3.12535  -0.00002   0.00035   0.00203   0.00239  -3.12297
   D180       0.01380   0.00000   0.00086   0.00227   0.00312   0.01693
   D181       0.00073  -0.00003   0.00011  -0.00118  -0.00106  -0.00033
   D182      -3.13971   0.00001   0.00010   0.00077   0.00087  -3.13884
   D183       3.14101  -0.00008   0.00026  -0.00238  -0.00211   3.13890
   D184       0.00057  -0.00004   0.00025  -0.00043  -0.00018   0.00038
   D185      -0.00179   0.00002  -0.00030   0.00022  -0.00009  -0.00187
   D186       3.13866  -0.00002  -0.00029  -0.00173  -0.00202   3.13664
   D187      -3.14046   0.00003  -0.00029   0.00092   0.00063  -3.13983
   D188      -0.00001  -0.00001  -0.00028  -0.00102  -0.00130  -0.00132
   D189       3.08706  -0.00005  -0.00422  -0.00722  -0.01145   3.07561
   D190      -0.01080  -0.00002  -0.00114  -0.00349  -0.00463  -0.01543
   D191      -0.05453  -0.00003  -0.00372  -0.00736  -0.01107  -0.06561
   D192       3.13080  -0.00001  -0.00063  -0.00362  -0.00425   3.12654
   D193      -3.08627   0.00003   0.00416   0.00647   0.01063  -3.07564
   D194       0.01162   0.00001   0.00108   0.00274   0.00382   0.01544
   D195       0.05776   0.00002   0.00366   0.00624   0.00990   0.06766
   D196      -3.12754  -0.00001   0.00057   0.00251   0.00308  -3.12445
         Item               Value     Threshold  Converged?
 Maximum Force            0.005010     0.000450     NO 
 RMS     Force            0.000741     0.000300     NO 
 Maximum Displacement     0.532864     0.001800     NO 
 RMS     Displacement     0.124172     0.001200     NO 
 Predicted change in Energy=-1.359121D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.334443   -1.032480    0.305759
      2         15           0        0.179743   -1.707951    2.777063
      3          8           0        0.527532   -1.268366    1.264866
      4          8           0        3.688286   -0.427233   -1.171966
      5          8           0        6.921278   -0.543504   -2.371006
      6          8           0       -4.221584   -2.132529    0.239323
      7          8           0       -2.999629   -0.589703    1.614067
      8          8           0       -1.296823   -2.249016    2.582889
      9          8           0        1.100776   -2.975766    3.022930
     10          8           0        3.578591   -0.011406    1.057148
     11          8           0        0.336053   -0.663423    3.775135
     12          7           0       -1.959696   -1.364798   -0.520598
     13          7           0        1.895686    0.783084   -0.407684
     14          7           0       -5.735082    3.465303   -2.637303
     15          6           0       -0.145865   -0.131307    0.777629
     16          6           0        0.891842    1.027835    0.601734
     17          6           0       -0.829155   -0.477942   -0.567438
     18          6           0       -1.895998   -2.503567   -1.405602
     19          6           0        0.132091    2.342824    0.354786
     20          6           0       -0.941734   -3.631197   -0.973990
     21          6           0        0.976853    3.544210    0.580305
     22          6           0        5.004630   -0.966592   -0.979727
     23          6           0       -3.998154    0.251670   -0.531751
     24          6           0       -1.592959   -4.515654    0.065287
     25          6           0       -0.553440   -4.441635   -2.193333
     26          6           0        5.153377   -2.131438   -1.969097
     27          6           0        3.055755    0.106833   -0.060840
     28          6           0        6.058290    0.068138   -1.412093
     29          6           0        6.409627   -1.819905   -2.772256
     30          6           0        1.451379    3.848296    1.862129
     31          6           0        1.281382    4.400584   -0.484289
     32          6           0       -5.016449    0.036599   -1.473925
     33          6           0       -3.606934    1.576268   -0.288322
     34          6           0        2.224176    4.988681    2.072060
     35          6           0        2.052657    5.542311   -0.270672
     36          6           0       -5.614793    1.081481   -2.153439
     37          6           0       -4.183559    2.644361   -0.949460
     38          6           0        2.526226    5.837829    1.006945
     39          6           0       -5.203590    2.419720   -1.913271
     40          1           0       -0.912919    0.200662    1.540138
     41          1           0        1.444825    1.128507    1.589604
     42          1           0       -0.044182   -0.938161   -1.232181
     43          1           0       -1.159343    0.501447   -1.028266
     44          1           0       -2.936568   -2.935458   -1.500065
     45          1           0       -1.580784   -2.149339   -2.430599
     46          1           0       -0.284258    2.361837   -0.688730
     47          1           0       -0.737100    2.372513    1.070102
     48          1           0       -0.009481   -3.176501   -0.533497
     49          1           0        1.572104    0.653889   -1.340958
     50          1           0        5.151705   -1.291140    0.082671
     51          1           0       -1.924936   -3.908641    0.943774
     52          1           0       -0.868623   -5.288580    0.418874
     53          1           0       -2.487154   -5.034874   -0.360300
     54          1           0        0.015296   -3.813274   -2.920565
     55          1           0        0.090585   -5.301713   -1.888468
     56          1           0       -1.461646   -4.844015   -2.704310
     57          1           0        4.255700   -2.193851   -2.632103
     58          1           0        5.251465   -3.098165   -1.418588
     59          1           0        6.706283    0.387109   -0.556958
     60          1           0        5.580228    0.957655   -1.895839
     61          1           0        7.228351   -2.560531   -2.583869
     62          1           0        6.198310   -1.756513   -3.870737
     63          1           0        1.213981    3.184322    2.708258
     64          1           0        0.915666    4.171614   -1.496468
     65          1           0       -5.358259   -0.999245   -1.661608
     66          1           0       -2.826776    1.770161    0.471771
     67          1           0        2.598153    5.217052    3.081386
     68          1           0        2.289555    6.207863   -1.113857
     69          1           0       -6.411965    0.871770   -2.882565
     70          1           0       -3.851697    3.669511   -0.726276
     71          1           0        3.138516    6.735912    1.174667
     72          1           0       -2.015688   -1.673559    2.862856
     73          1           0        1.766178   -2.860976    3.700727
     74          1           0       -5.599679    4.382484   -2.283080
     75          1           0       -6.587038    3.301195   -3.119255
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0916664      0.0605480      0.0483678
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2702.1178259032 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.682894391700     A.U. after   15 cycles
             Convg  =    0.6398D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001944490    0.003381890   -0.003330981
      2       15           0.002789399    0.000637588   -0.000526701
      3        8          -0.001301726    0.000047987   -0.001811909
      4        8          -0.000070993   -0.000285615    0.000919219
      5        8           0.000302379    0.000126521   -0.000164775
      6        8          -0.000558438   -0.001941688    0.000559272
      7        8           0.004149305   -0.007130744   -0.002433045
      8        8          -0.003685806    0.004710369    0.001307835
      9        8           0.000430120    0.000478859   -0.000088517
     10        8          -0.000147296    0.000427963   -0.000455256
     11        8          -0.000620021   -0.000599670    0.001439125
     12        7          -0.000040794   -0.003718524    0.002410593
     13        7          -0.000007491    0.000862678   -0.000741236
     14        7           0.000918138   -0.000438429    0.000907573
     15        6           0.000493159   -0.001226253   -0.000154776
     16        6          -0.000891973    0.001177056    0.000241882
     17        6          -0.000523925   -0.000261124   -0.000153004
     18        6           0.000455893    0.001980196   -0.000789862
     19        6           0.002647293    0.000243877   -0.000272352
     20        6           0.000377940   -0.000632053   -0.000372248
     21        6          -0.000980057   -0.001172152   -0.000515165
     22        6           0.000065471   -0.001140631   -0.002198716
     23        6           0.000030308    0.000211004    0.000242218
     24        6           0.000704917    0.000395379    0.000189972
     25        6           0.000104276    0.000109282   -0.000026921
     26        6          -0.001412609   -0.000125193    0.002141462
     27        6          -0.000440354    0.000087712   -0.001412373
     28        6           0.000554632    0.001625362    0.001033221
     29        6           0.000662025   -0.001068219    0.000172819
     30        6           0.000132860    0.000201745    0.000557933
     31        6          -0.000223104    0.000040054   -0.000185204
     32        6          -0.000120004    0.000555580   -0.000273519
     33        6          -0.000415584    0.000036834    0.000742841
     34        6          -0.000228824   -0.000287674    0.000028715
     35        6           0.000052898    0.000051796   -0.000149721
     36        6           0.000405740    0.000503670   -0.000220661
     37        6          -0.000279977   -0.000000443    0.000231009
     38        6          -0.000091246    0.000181671    0.000159335
     39        6          -0.000185318   -0.000345047   -0.000337214
     40        1          -0.000602164   -0.001154492   -0.000119021
     41        1           0.000152399   -0.000518536    0.000512738
     42        1          -0.000995624   -0.000166562   -0.000593749
     43        1           0.000030719    0.000238449    0.000052183
     44        1          -0.000187074    0.000478286   -0.000238312
     45        1           0.000105960   -0.000544125   -0.000201451
     46        1           0.000134305    0.000008543    0.000620792
     47        1          -0.000559108    0.000061914   -0.000572940
     48        1          -0.000390279    0.000219238    0.000293137
     49        1          -0.000139587    0.000099693    0.000352501
     50        1           0.000745337   -0.000510597    0.000556190
     51        1          -0.000035855    0.000249871    0.000101583
     52        1           0.000168033   -0.000074705    0.000121798
     53        1          -0.000721893   -0.000175616    0.000085890
     54        1           0.000110369    0.000142314    0.000028789
     55        1           0.000067324   -0.000124574   -0.000067726
     56        1          -0.000250302    0.000038033    0.000004820
     57        1           0.000416205    0.000234987   -0.000263958
     58        1           0.000102331   -0.000239476   -0.000260190
     59        1           0.000128573   -0.000170167   -0.000041010
     60        1          -0.000046914   -0.000368059    0.000161281
     61        1           0.000045493    0.000334734   -0.000298630
     62        1          -0.000223303    0.000278095   -0.000042915
     63        1          -0.000018547    0.000241694   -0.000218705
     64        1          -0.000098748    0.000050034    0.000191194
     65        1          -0.000105978   -0.000288623    0.000081920
     66        1           0.000074994   -0.000009243   -0.000222799
     67        1           0.000096728    0.000021048   -0.000114112
     68        1           0.000012894    0.000100289    0.000149597
     69        1          -0.000122538    0.000048052    0.000045305
     70        1          -0.000029624    0.000129475   -0.000004372
     71        1           0.000140146    0.000057580   -0.000022874
     72        1          -0.002025313    0.003513156    0.004234834
     73        1          -0.000400669    0.000014072   -0.000227608
     74        1          -0.000141499    0.000136516   -0.000481363
     75        1          -0.000432496   -0.000052911   -0.000273686
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007130744 RMS     0.001097564

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.045107846 RMS     0.003507279
 Search for a local minimum.
 Step number  18 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   14   15   18   17
 DE=  6.33D-04 DEPred=-1.36D-03 R=-4.66D-01
 Trust test=-4.66D-01 RLast= 6.13D-01 DXMaxT set to 1.04D+00
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.49929.
 Iteration  1 RMS(Cart)=  0.06224359 RMS(Int)=  0.00089710
 Iteration  2 RMS(Cart)=  0.00130196 RMS(Int)=  0.00002633
 Iteration  3 RMS(Cart)=  0.00000192 RMS(Int)=  0.00002630
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002630
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.67351  -0.00176  -0.00176   0.00000  -0.00176   2.67175
    R2        2.68569  -0.00303  -0.00398   0.00000  -0.00398   2.68171
    R3        3.09548   0.00165   0.00106   0.00000   0.00106   3.09654
    R4        3.15702  -0.00071   0.00337   0.00000   0.00337   3.16039
    R5        3.04764   0.00867  -0.00618   0.00000  -0.00618   3.04146
    R6        2.99431  -0.00402   0.00256   0.00000   0.00256   2.99687
    R7        2.99753   0.00044   0.00099   0.00000   0.00099   2.99852
    R8        2.74604   0.00163   0.00048   0.00000   0.00048   2.74652
    R9        2.66161   0.01050   0.00092   0.00000   0.00092   2.66253
   R10        2.71268  -0.00173   0.00092   0.00000   0.00092   2.71359
   R11        2.61843  -0.00230  -0.00009   0.00000  -0.00009   2.61834
   R12        2.69799   0.00001   0.00079   0.00000   0.00078   2.69876
   R13        2.70699  -0.00030  -0.00024   0.00000  -0.00025   2.70674
   R14        1.81876  -0.00132  -0.00269   0.00000  -0.00269   1.81607
   R15        1.80797   0.00019  -0.00026   0.00000  -0.00026   1.80771
   R16        2.34298  -0.00016   0.00054   0.00000   0.00054   2.34352
   R17        2.71676   0.00103  -0.00159   0.00000  -0.00159   2.71517
   R18        2.72808   0.00210   0.00082   0.00000   0.00082   2.72889
   R19        2.72968   0.00017  -0.00040   0.00000  -0.00040   2.72928
   R20        2.62078  -0.00103  -0.00145   0.00000  -0.00145   2.61933
   R21        1.88253  -0.00038  -0.00104   0.00000  -0.00104   1.88149
   R22        2.60477   0.00038  -0.00104   0.00000  -0.00104   2.60373
   R23        1.87553  -0.00029  -0.00137   0.00000  -0.00137   1.87415
   R24        1.87554  -0.00031  -0.00136   0.00000  -0.00136   1.87418
   R25        2.95873  -0.00100  -0.00017   0.00000  -0.00017   2.95855
   R26        2.92526   0.00545   0.00111   0.00000   0.00111   2.92637
   R27        2.13798  -0.00012  -0.00133   0.00000  -0.00133   2.13665
   R28        2.90760   0.00056   0.00265   0.00000   0.00265   2.91025
   R29        2.14782   0.00024  -0.00010   0.00000  -0.00010   2.14772
   R30        2.12950   0.00092   0.00137   0.00000   0.00137   2.13087
   R31        2.13847  -0.00023   0.00012   0.00000   0.00012   2.13859
   R32        2.90825   0.00007  -0.00054   0.00000  -0.00054   2.90771
   R33        2.13651  -0.00007   0.00001   0.00000   0.00001   2.13652
   R34        2.13418   0.00039   0.00027   0.00000   0.00027   2.13445
   R35        2.80789   0.00118   0.00122   0.00000   0.00122   2.80911
   R36        2.12343  -0.00046  -0.00100   0.00000  -0.00100   2.12243
   R37        2.12798  -0.00080  -0.00058   0.00000  -0.00058   2.12740
   R38        2.85746   0.00063   0.00014   0.00000   0.00014   2.85760
   R39        2.86241   0.00012  -0.00034   0.00000  -0.00034   2.86207
   R40        2.12951   0.00040   0.00025   0.00000   0.00025   2.12976
   R41        2.64610   0.00019   0.00075   0.00000   0.00075   2.64685
   R42        2.64526  -0.00020  -0.00069   0.00000  -0.00069   2.64457
   R43        2.90173  -0.00132  -0.00078   0.00000  -0.00077   2.90096
   R44        2.90785  -0.00143  -0.00084   0.00000  -0.00083   2.90701
   R45        2.11755   0.00008   0.00149   0.00000   0.00149   2.11904
   R46        2.65294  -0.00008  -0.00067   0.00000  -0.00067   2.65227
   R47        2.65025   0.00015   0.00002   0.00000   0.00002   2.65027
   R48        2.11313  -0.00002  -0.00014   0.00000  -0.00014   2.11299
   R49        2.11033  -0.00015  -0.00002   0.00000  -0.00002   2.11031
   R50        2.11303  -0.00073  -0.00011   0.00000  -0.00011   2.11292
   R51        2.11038  -0.00016   0.00006   0.00000   0.00006   2.11044
   R52        2.11062  -0.00015   0.00008   0.00000   0.00008   2.11070
   R53        2.11096  -0.00022   0.00000   0.00000   0.00000   2.11095
   R54        2.87852  -0.00035   0.00055   0.00000   0.00055   2.87907
   R55        2.11218   0.00045   0.00116   0.00000   0.00116   2.11335
   R56        2.11045  -0.00032  -0.00001   0.00000  -0.00001   2.11043
   R57        2.11522  -0.00011   0.00008   0.00000   0.00008   2.11530
   R58        2.11598   0.00028   0.00078   0.00000   0.00078   2.11676
   R59        2.11643   0.00024   0.00071   0.00000   0.00071   2.11714
   R60        2.11728  -0.00010   0.00002   0.00000   0.00002   2.11731
   R61        2.63328   0.00004  -0.00016   0.00000  -0.00016   2.63312
   R62        2.08141   0.00001  -0.00003   0.00000  -0.00003   2.08138
   R63        2.63482  -0.00011   0.00022   0.00000   0.00022   2.63504
   R64        2.07928  -0.00021  -0.00010   0.00000  -0.00010   2.07918
   R65        2.61270   0.00005   0.00027   0.00000   0.00027   2.61297
   R66        2.09157  -0.00031  -0.00013   0.00000  -0.00013   2.09144
   R67        2.61194   0.00005   0.00012   0.00000   0.00012   2.61206
   R68        2.09068  -0.00019  -0.00017   0.00000  -0.00017   2.09051
   R69        2.63666  -0.00020   0.00008   0.00000   0.00008   2.63675
   R70        2.07934  -0.00015  -0.00002   0.00000  -0.00002   2.07933
   R71        2.63473   0.00012  -0.00022   0.00000  -0.00022   2.63451
   R72        2.07873  -0.00018   0.00000   0.00000   0.00000   2.07873
   R73        2.68424   0.00068   0.00060   0.00000   0.00060   2.68484
   R74        2.07963  -0.00013  -0.00020   0.00000  -0.00020   2.07943
   R75        2.68571   0.00056   0.00065   0.00000   0.00065   2.68636
   R76        2.07945  -0.00010  -0.00016   0.00000  -0.00016   2.07930
   R77        2.07834  -0.00014   0.00005   0.00000   0.00005   2.07839
    A1        2.01884   0.00098   0.00321   0.00000   0.00321   2.02205
    A2        1.92285   0.00154   0.00145   0.00000   0.00146   1.92431
    A3        1.90182  -0.00024  -0.00233   0.00000  -0.00233   1.89950
    A4        1.90698   0.00633   0.00246   0.00000   0.00247   1.90945
    A5        1.89189  -0.00540  -0.00219   0.00000  -0.00220   1.88970
    A6        1.80952  -0.00395  -0.00349   0.00000  -0.00349   1.80603
    A7        1.75090   0.01855   0.00813   0.00000   0.00812   1.75902
    A8        1.81108  -0.00833  -0.00231   0.00000  -0.00232   1.80876
    A9        2.00964  -0.00149   0.01825   0.00000   0.01822   2.02787
   A10        1.86205  -0.00899  -0.00273   0.00000  -0.00268   1.85938
   A11        2.01513  -0.00042  -0.01555   0.00000  -0.01546   1.99967
   A12        1.98843   0.00115  -0.00459   0.00000  -0.00449   1.98394
   A13        2.02786   0.04511   0.00210   0.00000   0.00210   2.02996
   A14        2.04434  -0.00379  -0.00161   0.00000  -0.00161   2.04273
   A15        1.93260  -0.00015   0.00015   0.00000   0.00017   1.93277
   A16        2.04453  -0.00150  -0.00426   0.00000  -0.00426   2.04027
   A17        2.00176   0.00028   0.00032   0.00000   0.00032   2.00208
   A18        2.15467   0.00172   0.00396   0.00000   0.00396   2.15864
   A19        2.10171  -0.00235  -0.00353   0.00000  -0.00353   2.09818
   A20        2.01743   0.00030  -0.00104   0.00000  -0.00104   2.01640
   A21        2.08192   0.00040   0.00461   0.00000   0.00480   2.08672
   A22        2.03859  -0.00010   0.00462   0.00000   0.00483   2.04342
   A23        2.02947  -0.00021   0.00715   0.00000   0.00736   2.03683
   A24        2.04983   0.00023   0.00526   0.00000   0.00542   2.05525
   A25        2.04951   0.00023   0.00521   0.00000   0.00538   2.05489
   A26        2.02999  -0.00005   0.00619   0.00000   0.00638   2.03637
   A27        1.89617  -0.00582  -0.00198   0.00000  -0.00198   1.89419
   A28        1.90800   0.00387  -0.00224   0.00000  -0.00224   1.90576
   A29        1.90486   0.00422   0.00028   0.00000   0.00028   1.90514
   A30        1.93984  -0.00675   0.00042   0.00000   0.00043   1.94027
   A31        1.88372  -0.00035  -0.00201   0.00000  -0.00200   1.88172
   A32        1.93057   0.00475   0.00540   0.00000   0.00540   1.93597
   A33        1.99727  -0.00019   0.00195   0.00000   0.00195   1.99922
   A34        1.95606  -0.00005   0.00101   0.00000   0.00101   1.95707
   A35        1.85904   0.00038   0.00009   0.00000   0.00009   1.85913
   A36        1.90021  -0.00002  -0.00406   0.00000  -0.00406   1.89615
   A37        1.86544   0.00018   0.00097   0.00000   0.00097   1.86640
   A38        1.87973  -0.00028   0.00012   0.00000   0.00012   1.87984
   A39        2.04535   0.01779   0.00002   0.00000   0.00002   2.04537
   A40        1.89133   0.00059   0.00268   0.00000   0.00268   1.89401
   A41        1.89410  -0.01062  -0.00260   0.00000  -0.00260   1.89150
   A42        1.87187  -0.01195  -0.00163   0.00000  -0.00163   1.87023
   A43        1.86381   0.00156   0.00238   0.00000   0.00238   1.86618
   A44        1.89282   0.00198  -0.00094   0.00000  -0.00094   1.89188
   A45        2.01907  -0.00035   0.00018   0.00000   0.00018   2.01925
   A46        1.88803   0.00064  -0.00015   0.00000  -0.00015   1.88788
   A47        1.89788  -0.00033  -0.00072   0.00000  -0.00072   1.89717
   A48        1.89044  -0.00051  -0.00059   0.00000  -0.00059   1.88985
   A49        1.88735   0.00063   0.00145   0.00000   0.00145   1.88880
   A50        1.87640  -0.00007  -0.00021   0.00000  -0.00021   1.87619
   A51        1.96701  -0.00181  -0.00152   0.00000  -0.00152   1.96549
   A52        1.92460   0.00072  -0.00033   0.00000  -0.00033   1.92427
   A53        1.87729   0.00037   0.00118   0.00000   0.00118   1.87847
   A54        1.91551   0.00066   0.00030   0.00000   0.00030   1.91580
   A55        1.89769   0.00046   0.00094   0.00000   0.00094   1.89864
   A56        1.87913  -0.00035  -0.00050   0.00000  -0.00050   1.87863
   A57        1.93295   0.00000  -0.00001   0.00000  -0.00001   1.93294
   A58        1.90204   0.00007   0.00023   0.00000   0.00023   1.90227
   A59        1.90387   0.00010   0.00102   0.00000   0.00102   1.90489
   A60        1.92914  -0.00011  -0.00036   0.00000  -0.00036   1.92878
   A61        1.90037  -0.00008  -0.00056   0.00000  -0.00056   1.89981
   A62        1.89493   0.00002  -0.00031   0.00000  -0.00031   1.89461
   A63        2.10272  -0.00113  -0.00091   0.00000  -0.00091   2.10181
   A64        2.09775   0.00093   0.00068   0.00000   0.00068   2.09843
   A65        2.08245   0.00020   0.00022   0.00000   0.00022   2.08267
   A66        1.86249   0.00020   0.00014   0.00000   0.00012   1.86261
   A67        1.91519   0.00004   0.00104   0.00000   0.00102   1.91621
   A68        1.93494  -0.00047  -0.00265   0.00000  -0.00264   1.93230
   A69        1.83666   0.00041   0.00132   0.00000   0.00137   1.83803
   A70        1.95892  -0.00003   0.00057   0.00000   0.00056   1.95947
   A71        1.95119  -0.00010  -0.00017   0.00000  -0.00018   1.95101
   A72        2.10233  -0.00001   0.00196   0.00000   0.00196   2.10429
   A73        2.12722  -0.00036  -0.00260   0.00000  -0.00260   2.12462
   A74        2.05276   0.00037   0.00070   0.00000   0.00070   2.05346
   A75        1.92869   0.00036  -0.00034   0.00000  -0.00034   1.92835
   A76        1.92103   0.00018   0.00011   0.00000   0.00011   1.92114
   A77        1.93309  -0.00023  -0.00034   0.00000  -0.00034   1.93275
   A78        1.89603  -0.00027   0.00060   0.00000   0.00060   1.89664
   A79        1.88985   0.00000  -0.00033   0.00000  -0.00033   1.88952
   A80        1.89423  -0.00005   0.00031   0.00000   0.00031   1.89454
   A81        1.93233   0.00010  -0.00022   0.00000  -0.00022   1.93212
   A82        1.91782   0.00004   0.00028   0.00000   0.00028   1.91810
   A83        1.93108   0.00013   0.00015   0.00000   0.00015   1.93123
   A84        1.89376  -0.00007   0.00008   0.00000   0.00008   1.89384
   A85        1.89531  -0.00010  -0.00017   0.00000  -0.00017   1.89515
   A86        1.89260  -0.00010  -0.00013   0.00000  -0.00013   1.89247
   A87        1.83845   0.00010   0.00078   0.00000   0.00084   1.83929
   A88        1.92491  -0.00002   0.00148   0.00000   0.00146   1.92637
   A89        1.92576   0.00015   0.00091   0.00000   0.00090   1.92666
   A90        1.94015  -0.00017  -0.00059   0.00000  -0.00060   1.93955
   A91        1.94390   0.00005   0.00008   0.00000   0.00007   1.94397
   A92        1.89083  -0.00010  -0.00251   0.00000  -0.00249   1.88834
   A93        2.08728  -0.00089  -0.00009   0.00000  -0.00009   2.08719
   A94        1.94899   0.00039   0.00052   0.00000   0.00052   1.94951
   A95        2.24560   0.00050  -0.00039   0.00000  -0.00039   2.24521
   A96        1.89076  -0.00005   0.00077   0.00000   0.00081   1.89157
   A97        1.86009   0.00014   0.00012   0.00000   0.00011   1.86020
   A98        1.88413  -0.00003  -0.00054   0.00000  -0.00055   1.88358
   A99        1.95343   0.00009   0.00057   0.00000   0.00057   1.95400
   A100       1.94253   0.00003   0.00126   0.00000   0.00125   1.94378
   A101       1.92926  -0.00018  -0.00222   0.00000  -0.00221   1.92705
   A102       1.90616  -0.00025  -0.00002   0.00000   0.00001   1.90617
   A103       1.85565   0.00014   0.00066   0.00000   0.00065   1.85630
   A104       1.86667   0.00020   0.00055   0.00000   0.00054   1.86721
   A105       1.95946  -0.00005   0.00029   0.00000   0.00028   1.95974
   A106       1.95300   0.00022   0.00065   0.00000   0.00065   1.95365
   A107       1.91793  -0.00025  -0.00210   0.00000  -0.00210   1.91583
   A108       2.09853  -0.00007  -0.00016   0.00000  -0.00016   2.09837
   A109       2.09356  -0.00019  -0.00010   0.00000  -0.00010   2.09346
   A110       2.09110   0.00026   0.00026   0.00000   0.00026   2.09136
   A111       2.09993  -0.00020  -0.00015   0.00000  -0.00015   2.09977
   A112       2.09439   0.00005   0.00000   0.00000   0.00000   2.09439
   A113       2.08886   0.00015   0.00015   0.00000   0.00015   2.08901
   A114       2.12701  -0.00006  -0.00010   0.00000  -0.00010   2.12691
   A115       2.07280   0.00007   0.00021   0.00000   0.00021   2.07301
   A116       2.08323  -0.00001  -0.00010   0.00000  -0.00010   2.08313
   A117       2.12994  -0.00019  -0.00037   0.00000  -0.00037   2.12957
   A118       2.07315   0.00010   0.00072   0.00000   0.00072   2.07387
   A119       2.07989   0.00008  -0.00033   0.00000  -0.00033   2.07956
   A120       2.09799  -0.00013  -0.00014   0.00000  -0.00014   2.09785
   A121       2.09039   0.00003   0.00011   0.00000   0.00011   2.09050
   A122       2.09480   0.00010   0.00003   0.00000   0.00003   2.09483
   A123       2.09653   0.00008   0.00007   0.00000   0.00007   2.09660
   A124       2.09109   0.00000   0.00001   0.00000   0.00001   2.09110
   A125       2.09556  -0.00008  -0.00008   0.00000  -0.00008   2.09548
   A126       2.09859  -0.00004  -0.00014   0.00000  -0.00014   2.09845
   A127       2.08875  -0.00003   0.00003   0.00000   0.00003   2.08878
   A128       2.09584   0.00007   0.00011   0.00000   0.00011   2.09596
   A129       2.09631   0.00005   0.00002   0.00000   0.00002   2.09633
   A130       2.09103  -0.00012  -0.00002   0.00000  -0.00002   2.09102
   A131       2.09584   0.00006   0.00000   0.00000   0.00000   2.09584
   A132       2.09093   0.00012   0.00017   0.00000   0.00017   2.09110
   A133       2.09563  -0.00004  -0.00008   0.00000  -0.00008   2.09556
   A134       2.09662  -0.00008  -0.00009   0.00000  -0.00009   2.09653
   A135       2.11089   0.00006   0.00011   0.00000   0.00011   2.11101
   A136       2.10955   0.00008   0.00009   0.00000   0.00010   2.10964
   A137       2.06162  -0.00013  -0.00006   0.00000  -0.00006   2.06155
    D1       -3.06988  -0.00176   0.03345   0.00000   0.03345  -3.03643
    D2        0.22491   0.00091   0.03837   0.00000   0.03837   0.26329
    D3       -0.83384   0.00532   0.04054   0.00000   0.04054  -0.79331
    D4        2.46096   0.00799   0.04546   0.00000   0.04546   2.50641
    D5        1.18048  -0.00009   0.03734   0.00000   0.03734   1.21782
    D6       -1.80791   0.00258   0.04226   0.00000   0.04226  -1.76565
    D7       -0.33390  -0.00092   0.00921   0.00000   0.00921  -0.32470
    D8        2.76173  -0.00087   0.01094   0.00000   0.01094   2.77267
    D9       -2.54452   0.00167   0.00822   0.00000   0.00822  -2.53630
   D10        0.55111   0.00171   0.00995   0.00000   0.00995   0.56107
   D11        1.71366  -0.00128   0.00806   0.00000   0.00806   1.72172
   D12       -1.47389  -0.00123   0.00979   0.00000   0.00979  -1.46410
   D13        1.23453   0.01090  -0.00053   0.00000  -0.00058   1.23395
   D14       -3.12549   0.00502  -0.00145   0.00000  -0.00144  -3.12693
   D15       -0.94049  -0.00068   0.00265   0.00000   0.00269  -0.93780
   D16       -1.78855  -0.00826  -0.12640   0.00000  -0.12644  -1.91499
   D17        2.61169  -0.00358  -0.12612   0.00000  -0.12618   2.48550
   D18        0.38269   0.00269  -0.10692   0.00000  -0.10682   0.27587
   D19        2.01871  -0.00734   0.08090   0.00000   0.08091   2.09961
   D20       -2.42445   0.00683   0.08802   0.00000   0.08804  -2.33642
   D21       -0.17984  -0.00014   0.06246   0.00000   0.06244  -0.11739
   D22        1.94272  -0.00335   0.00020   0.00000   0.00021   1.94292
   D23       -2.22084  -0.01282  -0.00185   0.00000  -0.00185  -2.22269
   D24       -0.10719  -0.00200   0.00356   0.00000   0.00356  -0.10362
   D25        2.58154  -0.00040   0.00867   0.00000   0.00865   2.59019
   D26       -1.72027   0.00020   0.01079   0.00000   0.01081  -1.70946
   D27        0.44350  -0.00022   0.00947   0.00000   0.00947   0.45297
   D28       -0.11809  -0.00004   0.00724   0.00000   0.00724  -0.11085
   D29        2.97314  -0.00005   0.00779   0.00000   0.00779   2.98093
   D30        0.16050  -0.00014  -0.00721   0.00000  -0.00721   0.15329
   D31        2.26532   0.00002  -0.00604   0.00000  -0.00604   2.25929
   D32       -1.94502  -0.00013  -0.00885   0.00000  -0.00885  -1.95387
   D33       -0.06091  -0.00008  -0.00507   0.00000  -0.00507  -0.06598
   D34       -2.17881   0.00004  -0.00580   0.00000  -0.00580  -2.18461
   D35        2.05575   0.00016  -0.00397   0.00000  -0.00397   2.05178
   D36        1.05628   0.01158  -0.00783   0.00000  -0.00784   1.04844
   D37       -3.10714   0.00873  -0.00783   0.00000  -0.00783  -3.11497
   D38       -1.05505   0.00557  -0.00891   0.00000  -0.00891  -1.06396
   D39       -2.23175   0.00880  -0.01278   0.00000  -0.01278  -2.24453
   D40       -0.11198   0.00595  -0.01278   0.00000  -0.01277  -0.12475
   D41        1.94011   0.00279  -0.01386   0.00000  -0.01385   1.92626
   D42       -1.97846  -0.00086   0.00422   0.00000   0.00421  -1.97425
   D43        0.14492  -0.00128   0.00346   0.00000   0.00346   0.14837
   D44        2.17777  -0.00119   0.00275   0.00000   0.00274   2.18051
   D45        1.30478   0.00146   0.00829   0.00000   0.00830   1.31307
   D46       -2.85503   0.00105   0.00754   0.00000   0.00754  -2.84749
   D47       -0.82217   0.00114   0.00682   0.00000   0.00683  -0.81535
   D48       -1.52413  -0.00026  -0.01741   0.00000  -0.01740  -1.54152
   D49        2.58458  -0.00004  -0.01428   0.00000  -0.01427   2.57031
   D50        0.53303   0.00011  -0.01502   0.00000  -0.01501   0.51802
   D51        1.06660  -0.00014   0.01822   0.00000   0.01821   1.08481
   D52       -1.10788   0.00008   0.02135   0.00000   0.02134  -1.08654
   D53        3.12376   0.00023   0.02060   0.00000   0.02060  -3.13883
   D54        2.79482   0.00030   0.02676   0.00000   0.02673   2.82155
   D55       -0.40286   0.00025   0.02738   0.00000   0.02735  -0.37551
   D56        0.20130   0.00015  -0.00801   0.00000  -0.00798   0.19332
   D57       -2.99638   0.00009  -0.00739   0.00000  -0.00736  -3.00374
   D58        2.87122   0.00035   0.01463   0.00000   0.01458   2.88580
   D59       -0.32232   0.00035   0.01812   0.00000   0.01808  -0.30425
   D60        0.31728  -0.00033  -0.01811   0.00000  -0.01807   0.29921
   D61       -2.87626  -0.00033  -0.01462   0.00000  -0.01458  -2.89084
   D62        1.14090  -0.00132  -0.01049   0.00000  -0.01049   1.13041
   D63       -2.93849  -0.00155  -0.01098   0.00000  -0.01098  -2.94947
   D64       -0.91261  -0.00180  -0.01239   0.00000  -0.01239  -0.92500
   D65       -0.95912   0.00181  -0.00671   0.00000  -0.00671  -0.96582
   D66        1.24468   0.00158  -0.00720   0.00000  -0.00720   1.23748
   D67       -3.01263   0.00133  -0.00861   0.00000  -0.00861  -3.02123
   D68       -3.07896   0.00032  -0.01234   0.00000  -0.01234  -3.09131
   D69       -0.87517   0.00009  -0.01284   0.00000  -0.01284  -0.88800
   D70        1.15071  -0.00016  -0.01424   0.00000  -0.01424   1.13647
   D71        1.22503   0.01215   0.02697   0.00000   0.02697   1.25201
   D72       -0.90484   0.00870   0.02474   0.00000   0.02474  -0.88010
   D73       -2.93104   0.01147   0.02545   0.00000   0.02545  -2.90559
   D74       -2.96515   0.00320   0.02334   0.00000   0.02334  -2.94181
   D75        1.18816  -0.00026   0.02110   0.00000   0.02110   1.20926
   D76       -0.83805   0.00252   0.02182   0.00000   0.02182  -0.81623
   D77       -0.87293   0.00148   0.02469   0.00000   0.02469  -0.84824
   D78       -3.00281  -0.00197   0.02245   0.00000   0.02245  -2.98036
   D79        1.25418   0.00080   0.02317   0.00000   0.02317   1.27734
   D80       -1.21590  -0.00032   0.00479   0.00000   0.00479  -1.21112
   D81        0.93128  -0.00022   0.00385   0.00000   0.00385   0.93513
   D82        2.97581  -0.00003   0.00375   0.00000   0.00375   2.97956
   D83        2.83994  -0.00001   0.00463   0.00000   0.00463   2.84457
   D84       -1.29607   0.00009   0.00370   0.00000   0.00370  -1.29237
   D85        0.74846   0.00027   0.00360   0.00000   0.00360   0.75206
   D86        0.82326  -0.00007   0.00553   0.00000   0.00553   0.82879
   D87        2.97044   0.00003   0.00459   0.00000   0.00459   2.97503
   D88       -1.26822   0.00022   0.00450   0.00000   0.00450  -1.26372
   D89        1.41291   0.00018  -0.00134   0.00000  -0.00134   1.41157
   D90       -2.74452   0.00009  -0.00165   0.00000  -0.00165  -2.74616
   D91       -0.67835   0.00021  -0.00130   0.00000  -0.00130  -0.67965
   D92       -0.70918  -0.00003  -0.00082   0.00000  -0.00082  -0.71001
   D93        1.41657  -0.00011  -0.00113   0.00000  -0.00113   1.41545
   D94       -2.80044   0.00000  -0.00078   0.00000  -0.00078  -2.80122
   D95       -2.73771  -0.00001  -0.00103   0.00000  -0.00103  -2.73874
   D96       -0.61195  -0.00009  -0.00133   0.00000  -0.00133  -0.61329
   D97        1.45422   0.00002  -0.00099   0.00000  -0.00099   1.45323
   D98       -1.15052   0.00018  -0.00265   0.00000  -0.00265  -1.15317
   D99        2.01603   0.00006  -0.00251   0.00000  -0.00251   2.01353
   D100       2.98042   0.00004  -0.00138   0.00000  -0.00138   2.97904
   D101      -0.13622  -0.00008  -0.00123   0.00000  -0.00123  -0.13745
   D102       0.92914  -0.00018  -0.00150   0.00000  -0.00150   0.92764
   D103      -2.18749  -0.00030  -0.00135   0.00000  -0.00135  -2.18884
   D104      -0.98313  -0.00004  -0.00808   0.00000  -0.00808  -0.99120
   D105      -3.07731  -0.00005  -0.00868   0.00000  -0.00868  -3.08599
   D106       1.11113   0.00005  -0.00893   0.00000  -0.00893   1.10221
   D107      -3.09290  -0.00006  -0.00812   0.00000  -0.00812  -3.10102
   D108       1.09611  -0.00007  -0.00872   0.00000  -0.00872   1.08738
   D109      -0.99864   0.00003  -0.00897   0.00000  -0.00897  -1.00761
   D110       1.11023   0.00004  -0.00718   0.00000  -0.00718   1.10305
   D111      -0.98395   0.00003  -0.00778   0.00000  -0.00778  -0.99173
   D112      -3.07870   0.00012  -0.00803   0.00000  -0.00803  -3.08672
   D113       1.10893   0.00005   0.00438   0.00000   0.00438   1.11331
   D114      -3.08264   0.00005   0.00452   0.00000   0.00452  -3.07812
   D115      -0.99326   0.00003   0.00463   0.00000   0.00463  -0.98863
   D116      -3.04619   0.00003   0.00429   0.00000   0.00429  -3.04191
   D117      -0.95458   0.00003   0.00443   0.00000   0.00443  -0.95015
   D118       1.13480   0.00002   0.00454   0.00000   0.00454   1.13934
   D119      -0.96284  -0.00011   0.00320   0.00000   0.00320  -0.95964
   D120       1.12877  -0.00012   0.00334   0.00000   0.00334   1.13211
   D121      -3.06503  -0.00013   0.00345   0.00000   0.00345  -3.06158
   D122      -3.12238  -0.00006   0.00004   0.00000   0.00004  -3.12234
   D123       0.01964   0.00004  -0.00063   0.00000  -0.00063   0.01900
   D124      -0.00553   0.00007  -0.00010   0.00000  -0.00010  -0.00562
   D125       3.13649   0.00016  -0.00077   0.00000  -0.00077   3.13572
   D126       3.12025   0.00005   0.00051   0.00000   0.00051   3.12076
   D127      -0.02639   0.00004   0.00083   0.00000   0.00083  -0.02555
   D128       0.00333  -0.00005   0.00067   0.00000   0.00067   0.00400
   D129       3.13988  -0.00006   0.00099   0.00000   0.00099   3.14087
   D130       2.18559   0.00004  -0.01662   0.00000  -0.01662   2.16897
   D131       0.09063   0.00020  -0.01716   0.00000  -0.01717   0.07346
   D132      -1.99771   0.00024  -0.01557   0.00000  -0.01557  -2.01327
   D133       0.15126  -0.00029  -0.01849   0.00000  -0.01849   0.13278
   D134      -1.94370  -0.00013  -0.01903   0.00000  -0.01903  -1.96273
   D135       2.25115  -0.00009  -0.01744   0.00000  -0.01743   2.23372
   D136      -1.97467  -0.00041  -0.01947   0.00000  -0.01948  -1.99414
   D137       2.21355  -0.00026  -0.02001   0.00000  -0.02002   2.19353
   D138       0.12522  -0.00022  -0.01842   0.00000  -0.01842   0.10679
   D139      -2.19073  -0.00020   0.01491   0.00000   0.01490  -2.17583
   D140       2.04669  -0.00040   0.01394   0.00000   0.01394   2.06062
   D141      -0.12190  -0.00025   0.01547   0.00000   0.01547  -0.10643
   D142      -0.19275   0.00026   0.01623   0.00000   0.01623  -0.17652
   D143      -2.23852   0.00007   0.01527   0.00000   0.01526  -2.22326
   D144       1.87608   0.00022   0.01680   0.00000   0.01680   1.89288
   D145       1.93819   0.00043   0.01768   0.00000   0.01769   1.95588
   D146      -0.10757   0.00024   0.01672   0.00000   0.01672  -0.09086
   D147      -2.27616   0.00039   0.01825   0.00000   0.01826  -2.25791
   D148       3.10626   0.00001   0.00006   0.00000   0.00006   3.10632
   D149      -0.01669   0.00003  -0.00041   0.00000  -0.00041  -0.01710
   D150       0.00871  -0.00001  -0.00152   0.00000  -0.00152   0.00719
   D151      -3.11425   0.00000  -0.00198   0.00000  -0.00198  -3.11623
   D152      -3.10557  -0.00002   0.00022   0.00000   0.00022  -3.10536
   D153       0.01403   0.00005   0.00117   0.00000   0.00117   0.01520
   D154      -0.00869   0.00001   0.00194   0.00000   0.00194  -0.00675
   D155       3.11091   0.00008   0.00289   0.00000   0.00289   3.11380
   D156      -0.06290   0.00029   0.01508   0.00000   0.01508  -0.04783
   D157       1.99074   0.00026   0.01606   0.00000   0.01606   2.00681
   D158      -2.12627   0.00006   0.01401   0.00000   0.01400  -2.11227
   D159       2.02196   0.00023   0.01700   0.00000   0.01700   2.03896
   D160      -2.20758   0.00021   0.01798   0.00000   0.01799  -2.18959
   D161      -0.04141   0.00001   0.01593   0.00000   0.01593  -0.02548
   D162      -2.15081   0.00002   0.01346   0.00000   0.01346  -2.13735
   D163      -0.09716  -0.00001   0.01445   0.00000   0.01445  -0.08271
   D164       2.06901  -0.00021   0.01239   0.00000   0.01238   2.08140
   D165       0.00405  -0.00003  -0.00050   0.00000  -0.00050   0.00355
   D166      -3.13518   0.00000  -0.00103   0.00000  -0.00103  -3.13621
   D167      -3.13796  -0.00013   0.00017   0.00000   0.00017  -3.13779
   D168       0.00599  -0.00010  -0.00035   0.00000  -0.00035   0.00564
   D169       0.00035   0.00001  -0.00065   0.00000  -0.00065  -0.00029
   D170       3.13832   0.00002  -0.00029   0.00000  -0.00029   3.13803
   D171      -3.13621   0.00001  -0.00097   0.00000  -0.00097  -3.13718
   D172       0.00176   0.00002  -0.00061   0.00000  -0.00061   0.00115
   D173       0.00341   0.00001  -0.00060   0.00000  -0.00060   0.00281
   D174      -3.13856   0.00000  -0.00041   0.00000  -0.00041  -3.13897
   D175       3.12626  -0.00001  -0.00013   0.00000  -0.00013   3.12613
   D176      -0.01571  -0.00002   0.00006   0.00000   0.00006  -0.01565
   D177      -0.00345   0.00000  -0.00022   0.00000  -0.00022  -0.00367
   D178       3.13645   0.00002  -0.00059   0.00000  -0.00059   3.13586
   D179      -3.12297  -0.00007  -0.00119   0.00000  -0.00119  -3.12416
   D180       0.01693  -0.00005  -0.00156   0.00000  -0.00156   0.01537
   D181      -0.00033  -0.00001   0.00053   0.00000   0.00053   0.00020
   D182      -3.13884  -0.00002  -0.00043   0.00000  -0.00043  -3.13928
   D183       3.13890  -0.00004   0.00105   0.00000   0.00105   3.13996
   D184       0.00038  -0.00004   0.00009   0.00000   0.00009   0.00047
   D185      -0.00187   0.00002   0.00004   0.00000   0.00004  -0.00183
   D186       3.13664   0.00003   0.00101   0.00000   0.00101   3.13765
   D187      -3.13983   0.00001  -0.00031   0.00000  -0.00031  -3.14015
   D188      -0.00132   0.00001   0.00065   0.00000   0.00065  -0.00067
   D189       3.07561   0.00001   0.00571   0.00000   0.00571   3.08133
   D190      -0.01543   0.00001   0.00231   0.00000   0.00231  -0.01311
   D191      -0.06561   0.00002   0.00553   0.00000   0.00553  -0.06008
   D192       3.12654   0.00002   0.00212   0.00000   0.00212   3.12867
   D193      -3.07564  -0.00001  -0.00531   0.00000  -0.00531  -3.08095
   D194       0.01544  -0.00001  -0.00191   0.00000  -0.00191   0.01353
   D195       0.06766  -0.00004  -0.00494   0.00000  -0.00494   0.06271
   D196      -3.12445  -0.00003  -0.00154   0.00000  -0.00154  -3.12599
         Item               Value     Threshold  Converged?
 Maximum Force            0.045108     0.000450     NO 
 RMS     Force            0.003507     0.000300     NO 
 Maximum Displacement     0.265993     0.001800     NO 
 RMS     Displacement     0.062127     0.001200     NO 
 Predicted change in Energy=-1.307905D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.358289   -0.950589    0.332169
      2         15           0        0.194934   -1.794975    2.739897
      3          8           0        0.525688   -1.323975    1.236846
      4          8           0        3.712428   -0.441585   -1.195135
      5          8           0        6.946599   -0.502355   -2.381170
      6          8           0       -4.266337   -2.033538    0.292446
      7          8           0       -2.997715   -0.492437    1.625972
      8          8           0       -1.294619   -2.311403    2.568034
      9          8           0        1.099872   -3.083579    2.935754
     10          8           0        3.598437   -0.093633    1.045502
     11          8           0        0.371612   -0.794416    3.779140
     12          7           0       -2.002968   -1.315388   -0.513467
     13          7           0        1.914206    0.737201   -0.396379
     14          7           0       -5.723451    3.553390   -2.632635
     15          6           0       -0.136295   -0.164924    0.785722
     16          6           0        0.919616    0.979409    0.622466
     17          6           0       -0.840790   -0.471758   -0.558748
     18          6           0       -1.993616   -2.437097   -1.422870
     19          6           0        0.174464    2.308929    0.401447
     20          6           0       -1.085638   -3.613026   -1.022445
     21          6           0        1.039725    3.494849    0.635225
     22          6           0        5.027340   -0.989318   -1.013440
     23          6           0       -4.012666    0.334023   -0.515477
     24          6           0       -1.766369   -4.490020    0.004281
     25          6           0       -0.742140   -4.414431   -2.260829
     26          6           0        5.184586   -2.112746   -2.047740
     27          6           0        3.076361    0.056245   -0.069359
     28          6           0        6.085881    0.061222   -1.390672
     29          6           0        6.434550   -1.757729   -2.843175
     30          6           0        1.528835    3.774291    1.917610
     31          6           0        1.348949    4.360462   -0.420024
     32          6           0       -5.055082    0.127295   -1.432271
     33          6           0       -3.584074    1.652470   -0.303562
     34          6           0        2.320682    4.899715    2.136530
     35          6           0        2.140012    5.486961   -0.197369
     36          6           0       -5.643438    1.174686   -2.116914
     37          6           0       -4.149881    2.723031   -0.970161
     38          6           0        2.627936    5.757945    1.080162
     39          6           0       -5.196714    2.507004   -1.907342
     40          1           0       -0.884062    0.163374    1.567691
     41          1           0        1.479314    1.056625    1.608604
     42          1           0       -0.075484   -0.952276   -1.233220
     43          1           0       -1.139217    0.522788   -1.008810
     44          1           0       -3.052154   -2.822746   -1.517852
     45          1           0       -1.671751   -2.073757   -2.442756
     46          1           0       -0.251150    2.348074   -0.637189
     47          1           0       -0.687594    2.340931    1.124767
     48          1           0       -0.130858   -3.208905   -0.580562
     49          1           0        1.590147    0.644875   -1.333267
     50          1           0        5.162046   -1.357132    0.037265
     51          1           0       -2.057515   -3.888926    0.901034
     52          1           0       -1.076511   -5.305804    0.329353
     53          1           0       -2.690251   -4.954052   -0.421496
     54          1           0       -0.148654   -3.797657   -2.978188
     55          1           0       -0.137352   -5.309998   -1.978456
     56          1           0       -1.670755   -4.763065   -2.774610
     57          1           0        4.285055   -2.160471   -2.710491
     58          1           0        5.293890   -3.099684   -1.536628
     59          1           0        6.735206    0.332398   -0.520139
     60          1           0        5.613340    0.978629   -1.826320
     61          1           0        7.256182   -2.505711   -2.699619
     62          1           0        6.215976   -1.639895   -3.935742
     63          1           0        1.287110    3.102920    2.756627
     64          1           0        0.971128    4.151192   -1.431962
     65          1           0       -5.424360   -0.903156   -1.595619
     66          1           0       -2.781865    1.840372    0.434638
     67          1           0        2.705191    5.109383    3.145949
     68          1           0        2.380816    6.160038   -1.033444
     69          1           0       -6.460142    0.971747   -2.825904
     70          1           0       -3.788989    3.743393   -0.771886
     71          1           0        3.254955    6.644475    1.254962
     72          1           0       -1.987560   -1.782520    2.972603
     73          1           0        1.732224   -3.023214    3.650998
     74          1           0       -5.550876    4.474143   -2.307028
     75          1           0       -6.582495    3.401681   -3.104481
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0919800      0.0598310      0.0480647
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2697.6764079017 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.684150232300     A.U. after   13 cycles
             Convg  =    0.9646D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001476726    0.001266017   -0.002650230
      2       15           0.002239724    0.000669132    0.000288890
      3        8          -0.001180789    0.000778474   -0.001914986
      4        8          -0.000057785   -0.000174831    0.000771729
      5        8           0.000476836    0.000137958    0.000057427
      6        8          -0.000272807   -0.001072192    0.000421476
      7        8          -0.000627441   -0.000562543    0.000854969
      8        8          -0.001146314    0.003204841    0.001664066
      9        8           0.000840557    0.000418297   -0.000053160
     10        8           0.000091570    0.000362942   -0.000476266
     11        8          -0.000396528   -0.000497647    0.000977750
     12        7           0.000275367   -0.002127094    0.002025055
     13        7           0.000109503    0.000836370   -0.000220622
     14        7           0.000355371    0.000026216    0.000540556
     15        6           0.000254518   -0.001694698   -0.000848642
     16        6          -0.000776723    0.000313514   -0.000187394
     17        6          -0.001110368   -0.000697660    0.000076332
     18        6           0.000364445    0.001510610   -0.000574655
     19        6           0.001431970    0.000346561   -0.000219017
     20        6           0.000167073   -0.000512560   -0.000271028
     21        6          -0.000646638   -0.000624199   -0.000033363
     22        6           0.000023908   -0.000913671   -0.001524859
     23        6          -0.000102816    0.000257357    0.000109541
     24        6           0.000698652    0.000328240    0.000190379
     25        6           0.000080387    0.000117772   -0.000213189
     26        6          -0.000994891   -0.000210572    0.001504852
     27        6           0.000121709   -0.000464607   -0.001329169
     28        6           0.000452509    0.001317760    0.000548505
     29        6           0.000564453   -0.000790504    0.000337134
     30        6           0.000298961    0.000165104    0.000273338
     31        6          -0.000283851   -0.000053128   -0.000277011
     32        6          -0.000087346    0.000363125   -0.000263267
     33        6          -0.000185281    0.000008648    0.000500754
     34        6          -0.000182933   -0.000228515    0.000034063
     35        6           0.000080244    0.000036685   -0.000197909
     36        6           0.000255423    0.000270788   -0.000123972
     37        6          -0.000060437   -0.000047557    0.000060529
     38        6          -0.000103012    0.000091253    0.000185631
     39        6          -0.000015456   -0.000428735   -0.000211206
     40        1          -0.000114293   -0.001136477    0.000024371
     41        1           0.000191921   -0.000536502    0.000398686
     42        1          -0.000858744   -0.000267308   -0.000245313
     43        1          -0.000202263    0.000258388    0.000159649
     44        1          -0.000158067    0.000415722   -0.000198075
     45        1           0.000070890   -0.000326452   -0.000172280
     46        1           0.000157125   -0.000162827    0.000369631
     47        1          -0.000564488    0.000145878   -0.000409787
     48        1          -0.000256634    0.000142859    0.000202848
     49        1          -0.000165568    0.000444346    0.000429836
     50        1           0.000701033   -0.000581466    0.000127400
     51        1          -0.000112393    0.000172747    0.000204742
     52        1           0.000164862   -0.000099683    0.000147272
     53        1          -0.000694974   -0.000102127    0.000079135
     54        1           0.000122572    0.000153748    0.000027598
     55        1           0.000055255   -0.000158500   -0.000077592
     56        1          -0.000238364    0.000053836    0.000016016
     57        1           0.000106801    0.000101246   -0.000059276
     58        1          -0.000051678   -0.000274610   -0.000101118
     59        1           0.000145681   -0.000022535   -0.000001788
     60        1          -0.000017728   -0.000061547    0.000133655
     61        1           0.000140449    0.000111093   -0.000135934
     62        1          -0.000113229    0.000176116    0.000010092
     63        1          -0.000029041    0.000218974   -0.000248347
     64        1          -0.000102063    0.000036952    0.000146150
     65        1          -0.000118909   -0.000262182    0.000085774
     66        1           0.000090804    0.000034993   -0.000161126
     67        1           0.000074474    0.000032011   -0.000120870
     68        1           0.000020860    0.000101110    0.000139231
     69        1          -0.000099468    0.000016557    0.000056800
     70        1          -0.000002698    0.000115254   -0.000011377
     71        1           0.000122817    0.000082925   -0.000029425
     72        1           0.000246075   -0.000612691    0.000021345
     73        1          -0.000607139   -0.000064975   -0.000269380
     74        1          -0.000047129    0.000143331   -0.000263261
     75        1          -0.000285240   -0.000015153   -0.000108319
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003204841 RMS     0.000620135

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.007630673 RMS     0.000735905
 Search for a local minimum.
 Step number  19 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   15   18   17   19
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00138   0.00236   0.00288   0.00371   0.00378
     Eigenvalues ---    0.00413   0.00493   0.00619   0.00656   0.00743
     Eigenvalues ---    0.00762   0.00873   0.01021   0.01101   0.01397
     Eigenvalues ---    0.01520   0.01554   0.01556   0.01584   0.01880
     Eigenvalues ---    0.01973   0.02002   0.02059   0.02137   0.02154
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02157   0.02158   0.02159   0.02161   0.02561
     Eigenvalues ---    0.02662   0.02959   0.03012   0.03197   0.03486
     Eigenvalues ---    0.03802   0.03853   0.04044   0.04119   0.04228
     Eigenvalues ---    0.04630   0.04740   0.04915   0.05013   0.05173
     Eigenvalues ---    0.05199   0.05284   0.05410   0.05432   0.05590
     Eigenvalues ---    0.05598   0.05643   0.05674   0.05686   0.05731
     Eigenvalues ---    0.05789   0.05908   0.06051   0.06375   0.06592
     Eigenvalues ---    0.06599   0.07268   0.08462   0.08504   0.09348
     Eigenvalues ---    0.09799   0.09996   0.10095   0.10560   0.11006
     Eigenvalues ---    0.11406   0.11593   0.11857   0.12040   0.12838
     Eigenvalues ---    0.13281   0.13592   0.13792   0.13866   0.14568
     Eigenvalues ---    0.14729   0.15703   0.15784   0.15940   0.15986
     Eigenvalues ---    0.15996   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16008   0.16009   0.16021   0.16042
     Eigenvalues ---    0.16146   0.16243   0.16619   0.16913   0.17829
     Eigenvalues ---    0.19088   0.19563   0.20261   0.20723   0.21066
     Eigenvalues ---    0.21997   0.21999   0.22000   0.22094   0.22139
     Eigenvalues ---    0.22423   0.22743   0.22778   0.22882   0.23415
     Eigenvalues ---    0.23549   0.24730   0.24913   0.24969   0.24979
     Eigenvalues ---    0.25020   0.25224   0.25453   0.27199   0.27954
     Eigenvalues ---    0.28571   0.28723   0.29229   0.29449   0.29490
     Eigenvalues ---    0.29799   0.30335   0.30936   0.31582   0.31763
     Eigenvalues ---    0.33218   0.33867   0.33909   0.33962   0.34049
     Eigenvalues ---    0.34086   0.34098   0.34157   0.34164   0.34204
     Eigenvalues ---    0.34210   0.34214   0.34224   0.34236   0.34245
     Eigenvalues ---    0.34280   0.34359   0.34376   0.34391   0.34486
     Eigenvalues ---    0.34528   0.34666   0.35081   0.35160   0.35172
     Eigenvalues ---    0.35183   0.35205   0.35250   0.35254   0.35270
     Eigenvalues ---    0.35277   0.35280   0.36057   0.37030   0.38301
     Eigenvalues ---    0.39226   0.39598   0.42066   0.42108   0.42341
     Eigenvalues ---    0.42898   0.43659   0.44736   0.45409   0.45752
     Eigenvalues ---    0.45824   0.46407   0.46437   0.46445   0.46471
     Eigenvalues ---    0.46477   0.46483   0.46520   0.46681   0.47405
     Eigenvalues ---    0.47886   0.48198   0.49098   0.50953   0.51055
     Eigenvalues ---    0.53344   0.57435   0.65035   0.70017   0.75968
     Eigenvalues ---    0.90848   0.93666   0.94747   1.079941000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-9.46557771D-04 EMin= 1.37894078D-03
 Quartic linear search produced a step of  0.00581.
 Iteration  1 RMS(Cart)=  0.08515773 RMS(Int)=  0.00062770
 Iteration  2 RMS(Cart)=  0.00141148 RMS(Int)=  0.00001739
 Iteration  3 RMS(Cart)=  0.00000071 RMS(Int)=  0.00001738
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.67175  -0.00094   0.00001   0.00060   0.00061   2.67236
    R2        2.68171   0.00111   0.00002   0.00472   0.00475   2.68646
    R3        3.09654  -0.00061  -0.00001  -0.00570  -0.00571   3.09083
    R4        3.16039  -0.00060  -0.00002  -0.00513  -0.00515   3.15524
    R5        3.04146   0.00378   0.00004   0.00890   0.00894   3.05040
    R6        2.99687  -0.00035  -0.00001  -0.00219  -0.00220   2.99467
    R7        2.99852   0.00023  -0.00001  -0.00058  -0.00059   2.99794
    R8        2.74652   0.00115   0.00000   0.00033   0.00033   2.74685
    R9        2.66253   0.00363  -0.00001   0.00173   0.00172   2.66425
   R10        2.71359  -0.00181  -0.00001  -0.00135  -0.00135   2.71224
   R11        2.61834  -0.00225   0.00000  -0.00133  -0.00133   2.61701
   R12        2.69876  -0.00033   0.00000  -0.00176  -0.00175   2.69701
   R13        2.70674  -0.00043   0.00000  -0.00127  -0.00125   2.70549
   R14        1.81607   0.00049   0.00002   0.00139   0.00141   1.81748
   R15        1.80771   0.00029   0.00000   0.00039   0.00039   1.80810
   R16        2.34352  -0.00032   0.00000  -0.00021  -0.00021   2.34331
   R17        2.71517   0.00056   0.00001   0.00268   0.00269   2.71786
   R18        2.72889   0.00164   0.00000   0.00244   0.00244   2.73133
   R19        2.72928  -0.00091   0.00000  -0.00275  -0.00274   2.72653
   R20        2.61933  -0.00205   0.00001  -0.00430  -0.00429   2.61504
   R21        1.88149  -0.00049   0.00001  -0.00077  -0.00076   1.88072
   R22        2.60373  -0.00019   0.00001  -0.00247  -0.00246   2.60127
   R23        1.87415  -0.00021   0.00001   0.00001   0.00001   1.87417
   R24        1.87418  -0.00023   0.00001  -0.00003  -0.00002   1.87415
   R25        2.95855  -0.00087   0.00000  -0.00037  -0.00037   2.95818
   R26        2.92637  -0.00100  -0.00001  -0.00324  -0.00325   2.92312
   R27        2.13665   0.00025   0.00001   0.00112   0.00113   2.13778
   R28        2.91025  -0.00009  -0.00002  -0.00335  -0.00337   2.90689
   R29        2.14772   0.00013   0.00000   0.00043   0.00043   2.14815
   R30        2.13087   0.00053  -0.00001   0.00013   0.00012   2.13099
   R31        2.13859  -0.00032   0.00000  -0.00033  -0.00033   2.13826
   R32        2.90771   0.00011   0.00000   0.00121   0.00121   2.90891
   R33        2.13652  -0.00007   0.00000  -0.00007  -0.00007   2.13645
   R34        2.13445   0.00028   0.00000   0.00055   0.00055   2.13500
   R35        2.80911   0.00060  -0.00001  -0.00047  -0.00047   2.80864
   R36        2.12243  -0.00020   0.00001   0.00073   0.00073   2.12316
   R37        2.12740  -0.00068   0.00000  -0.00086  -0.00086   2.12654
   R38        2.85760   0.00062   0.00000   0.00141   0.00141   2.85901
   R39        2.86207   0.00029   0.00000   0.00147   0.00147   2.86354
   R40        2.12976   0.00027   0.00000   0.00046   0.00046   2.13023
   R41        2.64685  -0.00016   0.00000  -0.00126  -0.00127   2.64558
   R42        2.64457   0.00001   0.00000   0.00070   0.00071   2.64528
   R43        2.90096  -0.00146   0.00000  -0.00346  -0.00347   2.89748
   R44        2.90701  -0.00146   0.00000  -0.00308  -0.00308   2.90393
   R45        2.11904  -0.00032  -0.00001  -0.00172  -0.00173   2.11731
   R46        2.65227  -0.00008   0.00000   0.00036   0.00036   2.65264
   R47        2.65027  -0.00001   0.00000  -0.00010  -0.00010   2.65017
   R48        2.11299   0.00010   0.00000   0.00029   0.00029   2.11328
   R49        2.11031  -0.00016   0.00000  -0.00021  -0.00021   2.11010
   R50        2.11292  -0.00069   0.00000  -0.00154  -0.00154   2.11138
   R51        2.11044  -0.00017   0.00000  -0.00030  -0.00030   2.11014
   R52        2.11070  -0.00017   0.00000  -0.00033  -0.00034   2.11036
   R53        2.11095  -0.00022   0.00000  -0.00036  -0.00036   2.11059
   R54        2.87907  -0.00065   0.00000  -0.00219  -0.00219   2.87688
   R55        2.11335   0.00011  -0.00001  -0.00107  -0.00108   2.11227
   R56        2.11043  -0.00029   0.00000  -0.00034  -0.00034   2.11010
   R57        2.11530  -0.00010   0.00000   0.00002   0.00002   2.11532
   R58        2.11676   0.00002   0.00000  -0.00080  -0.00080   2.11596
   R59        2.11714   0.00000   0.00000  -0.00079  -0.00079   2.11635
   R60        2.11731  -0.00009   0.00000   0.00003   0.00003   2.11733
   R61        2.63312   0.00004   0.00000   0.00027   0.00027   2.63339
   R62        2.08138  -0.00003   0.00000   0.00003   0.00003   2.08141
   R63        2.63504  -0.00013   0.00000  -0.00041  -0.00042   2.63462
   R64        2.07918  -0.00018   0.00000  -0.00026  -0.00026   2.07892
   R65        2.61297  -0.00003   0.00000  -0.00056  -0.00056   2.61241
   R66        2.09144  -0.00030   0.00000  -0.00057  -0.00057   2.09087
   R67        2.61206   0.00002   0.00000  -0.00024  -0.00024   2.61182
   R68        2.09051  -0.00016   0.00000  -0.00005  -0.00004   2.09046
   R69        2.63675  -0.00014   0.00000  -0.00025  -0.00026   2.63649
   R70        2.07933  -0.00014   0.00000  -0.00025  -0.00025   2.07908
   R71        2.63451   0.00014   0.00000   0.00056   0.00056   2.63507
   R72        2.07873  -0.00017   0.00000  -0.00034  -0.00034   2.07840
   R73        2.68484   0.00030   0.00000  -0.00005  -0.00005   2.68479
   R74        2.07943  -0.00011   0.00000  -0.00004  -0.00003   2.07940
   R75        2.68636   0.00020   0.00000  -0.00031  -0.00031   2.68605
   R76        2.07930  -0.00010   0.00000  -0.00005  -0.00005   2.07924
   R77        2.07839  -0.00015   0.00000  -0.00032  -0.00032   2.07807
    A1        2.02205   0.00001  -0.00002  -0.00174  -0.00179   2.02026
    A2        1.92431   0.00091  -0.00001   0.00264   0.00260   1.92692
    A3        1.89950  -0.00026   0.00001   0.00354   0.00354   1.90304
    A4        1.90945  -0.00003  -0.00001  -0.01205  -0.01207   1.89738
    A5        1.88970  -0.00015   0.00001   0.00506   0.00508   1.89478
    A6        1.80603  -0.00057   0.00002   0.00337   0.00339   1.80942
    A7        1.75902   0.00478  -0.00005   0.01948   0.01943   1.77845
    A8        1.80876  -0.00179   0.00001  -0.00659  -0.00657   1.80219
    A9        2.02787  -0.00087  -0.00011  -0.01469  -0.01490   2.01297
   A10        1.85938  -0.00258   0.00002  -0.01102  -0.01096   1.84841
   A11        1.99967  -0.00005   0.00009   0.01061   0.01073   2.01040
   A12        1.98394   0.00059   0.00003   0.00222   0.00220   1.98613
   A13        2.02996   0.00763  -0.00001   0.01052   0.01051   2.04047
   A14        2.04273  -0.00342   0.00001  -0.00298  -0.00298   2.03975
   A15        1.93277  -0.00018   0.00000  -0.00018  -0.00021   1.93257
   A16        2.04027  -0.00022   0.00002   0.00295   0.00297   2.04324
   A17        2.00208   0.00026   0.00000   0.00196   0.00196   2.00405
   A18        2.15864   0.00008  -0.00002  -0.00898  -0.00904   2.14960
   A19        2.09818  -0.00022   0.00002   0.00543   0.00543   2.10361
   A20        2.01640   0.00015   0.00001   0.00541   0.00539   2.02179
   A21        2.08672   0.00016  -0.00003  -0.00202  -0.00210   2.08462
   A22        2.04342   0.00005  -0.00003  -0.00105  -0.00114   2.04228
   A23        2.03683  -0.00023  -0.00004  -0.00552  -0.00562   2.03121
   A24        2.05525   0.00010  -0.00003  -0.00102  -0.00105   2.05419
   A25        2.05489   0.00011  -0.00003  -0.00090  -0.00093   2.05395
   A26        2.03637  -0.00002  -0.00003  -0.00105  -0.00109   2.03528
   A27        1.89419   0.00057   0.00001   0.00630   0.00628   1.90048
   A28        1.90576  -0.00054   0.00001  -0.00391  -0.00389   1.90187
   A29        1.90514   0.00070   0.00000   0.00219   0.00218   1.90731
   A30        1.94027  -0.00168   0.00000  -0.00876  -0.00876   1.93151
   A31        1.88172  -0.00020   0.00001   0.00110   0.00110   1.88281
   A32        1.93597   0.00120  -0.00003   0.00341   0.00338   1.93935
   A33        1.99922  -0.00100  -0.00001  -0.00622  -0.00623   1.99299
   A34        1.95707  -0.00013  -0.00001  -0.00327  -0.00327   1.95380
   A35        1.85913   0.00070   0.00000   0.00635   0.00636   1.86549
   A36        1.89615   0.00087   0.00002   0.00482   0.00483   1.90098
   A37        1.86640   0.00017  -0.00001   0.00342   0.00343   1.86983
   A38        1.87984  -0.00060   0.00000  -0.00487  -0.00487   1.87497
   A39        2.04537   0.00053   0.00000  -0.00218  -0.00218   2.04319
   A40        1.89401   0.00090  -0.00002   0.00110   0.00108   1.89509
   A41        1.89150  -0.00058   0.00002   0.00502   0.00503   1.89653
   A42        1.87023  -0.00146   0.00001  -0.00064  -0.00063   1.86961
   A43        1.86618   0.00056  -0.00001  -0.00310  -0.00311   1.86307
   A44        1.89188   0.00000   0.00001  -0.00022  -0.00022   1.89166
   A45        2.01925  -0.00066   0.00000   0.00098   0.00098   2.02023
   A46        1.88788   0.00055   0.00000   0.00158   0.00158   1.88946
   A47        1.89717   0.00002   0.00000  -0.00107  -0.00106   1.89610
   A48        1.88985  -0.00023   0.00000  -0.00222  -0.00222   1.88763
   A49        1.88880   0.00044  -0.00001   0.00052   0.00051   1.88930
   A50        1.87619  -0.00010   0.00000   0.00017   0.00017   1.87636
   A51        1.96549  -0.00166   0.00001  -0.00719  -0.00719   1.95830
   A52        1.92427   0.00078   0.00000   0.00584   0.00585   1.93013
   A53        1.87847   0.00023  -0.00001  -0.00201  -0.00203   1.87643
   A54        1.91580   0.00053   0.00000   0.00340   0.00341   1.91922
   A55        1.89864   0.00043  -0.00001  -0.00075  -0.00078   1.89786
   A56        1.87863  -0.00026   0.00000   0.00082   0.00083   1.87946
   A57        1.93294   0.00000   0.00000   0.00025   0.00025   1.93319
   A58        1.90227   0.00002   0.00000   0.00031   0.00031   1.90258
   A59        1.90489   0.00006  -0.00001   0.00014   0.00014   1.90503
   A60        1.92878   0.00003   0.00000  -0.00044  -0.00043   1.92835
   A61        1.89981  -0.00012   0.00000  -0.00046  -0.00046   1.89935
   A62        1.89461   0.00002   0.00000   0.00019   0.00019   1.89480
   A63        2.10181  -0.00101   0.00001  -0.00321  -0.00322   2.09860
   A64        2.09843   0.00082   0.00000   0.00265   0.00264   2.10107
   A65        2.08267   0.00020   0.00000   0.00072   0.00071   2.08338
   A66        1.86261   0.00010   0.00000   0.00077   0.00078   1.86339
   A67        1.91621   0.00002  -0.00001   0.00016   0.00017   1.91638
   A68        1.93230  -0.00034   0.00002  -0.00116  -0.00116   1.93114
   A69        1.83803   0.00037  -0.00001   0.00201   0.00194   1.83997
   A70        1.95947  -0.00002   0.00000  -0.00088  -0.00087   1.95860
   A71        1.95101  -0.00009   0.00000  -0.00066  -0.00065   1.95036
   A72        2.10429  -0.00007  -0.00001  -0.00149  -0.00151   2.10278
   A73        2.12462  -0.00013   0.00002   0.00141   0.00142   2.12605
   A74        2.05346   0.00020   0.00000   0.00006   0.00006   2.05352
   A75        1.92835   0.00025   0.00000   0.00195   0.00195   1.93029
   A76        1.92114   0.00018   0.00000   0.00049   0.00049   1.92162
   A77        1.93275  -0.00015   0.00000  -0.00050  -0.00050   1.93225
   A78        1.89664  -0.00026   0.00000  -0.00217  -0.00218   1.89446
   A79        1.88952   0.00004   0.00000   0.00125   0.00125   1.89077
   A80        1.89454  -0.00008   0.00000  -0.00109  -0.00109   1.89345
   A81        1.93212   0.00012   0.00000   0.00094   0.00094   1.93306
   A82        1.91810   0.00004   0.00000  -0.00017  -0.00017   1.91793
   A83        1.93123   0.00011   0.00000   0.00049   0.00049   1.93172
   A84        1.89384  -0.00009   0.00000  -0.00068  -0.00068   1.89316
   A85        1.89515  -0.00010   0.00000  -0.00022  -0.00022   1.89493
   A86        1.89247  -0.00009   0.00000  -0.00042  -0.00041   1.89206
   A87        1.83929   0.00006   0.00000   0.00039   0.00033   1.83961
   A88        1.92637  -0.00005  -0.00001  -0.00171  -0.00169   1.92467
   A89        1.92666   0.00006  -0.00001  -0.00131  -0.00130   1.92536
   A90        1.93955  -0.00012   0.00000  -0.00061  -0.00059   1.93896
   A91        1.94397   0.00006   0.00000   0.00026   0.00028   1.94425
   A92        1.88834   0.00000   0.00001   0.00280   0.00280   1.89114
   A93        2.08719  -0.00060   0.00000   0.00046   0.00046   2.08765
   A94        1.94951   0.00022   0.00000  -0.00055  -0.00056   1.94895
   A95        2.24521   0.00039   0.00000   0.00022   0.00022   2.24543
   A96        1.89157  -0.00004   0.00000   0.00078   0.00073   1.89230
   A97        1.86020   0.00016   0.00000   0.00199   0.00200   1.86220
   A98        1.88358  -0.00002   0.00000  -0.00110  -0.00108   1.88250
   A99        1.95400  -0.00002   0.00000  -0.00141  -0.00141   1.95259
   A100       1.94378  -0.00004  -0.00001  -0.00169  -0.00169   1.94209
   A101       1.92705  -0.00004   0.00001   0.00159   0.00160   1.92865
   A102       1.90617  -0.00017   0.00000   0.00039   0.00036   1.90654
   A103       1.85630   0.00009   0.00000  -0.00106  -0.00105   1.85525
   A104       1.86721   0.00017   0.00000   0.00121   0.00121   1.86842
   A105       1.95974  -0.00008   0.00000  -0.00149  -0.00149   1.95826
   A106       1.95365   0.00012   0.00000   0.00009   0.00009   1.95375
   A107       1.91583  -0.00012   0.00001   0.00093   0.00094   1.91677
   A108       2.09837  -0.00003   0.00000  -0.00007  -0.00007   2.09830
   A109       2.09346  -0.00021   0.00000  -0.00132  -0.00133   2.09213
   A110       2.09136   0.00025   0.00000   0.00139   0.00138   2.09274
   A111       2.09977  -0.00018   0.00000  -0.00062  -0.00062   2.09915
   A112       2.09439   0.00007   0.00000   0.00016   0.00016   2.09455
   A113       2.08901   0.00011   0.00000   0.00046   0.00046   2.08947
   A114       2.12691  -0.00002   0.00000   0.00010   0.00010   2.12701
   A115       2.07301   0.00002   0.00000  -0.00026  -0.00026   2.07274
   A116       2.08313   0.00000   0.00000   0.00015   0.00015   2.08328
   A117       2.12957  -0.00012   0.00000  -0.00019  -0.00019   2.12938
   A118       2.07387   0.00003   0.00000  -0.00071  -0.00072   2.07315
   A119       2.07956   0.00009   0.00000   0.00091   0.00091   2.08047
   A120       2.09785  -0.00009   0.00000  -0.00023  -0.00022   2.09763
   A121       2.09050   0.00002   0.00000  -0.00009  -0.00009   2.09041
   A122       2.09483   0.00007   0.00000   0.00032   0.00031   2.09515
   A123       2.09660   0.00003   0.00000   0.00002   0.00002   2.09661
   A124       2.09110   0.00001   0.00000   0.00012   0.00012   2.09122
   A125       2.09548  -0.00004   0.00000  -0.00014  -0.00014   2.09535
   A126       2.09845  -0.00006   0.00000  -0.00036  -0.00036   2.09808
   A127       2.08878   0.00001   0.00000   0.00023   0.00023   2.08901
   A128       2.09596   0.00005   0.00000   0.00013   0.00013   2.09609
   A129       2.09633   0.00003   0.00000  -0.00005  -0.00005   2.09628
   A130       2.09102  -0.00007   0.00000  -0.00023  -0.00023   2.09079
   A131       2.09584   0.00004   0.00000   0.00028   0.00028   2.09611
   A132       2.09110   0.00008   0.00000   0.00019   0.00019   2.09129
   A133       2.09556  -0.00002   0.00000   0.00002   0.00002   2.09557
   A134       2.09653  -0.00006   0.00000  -0.00022  -0.00021   2.09631
   A135       2.11101   0.00000   0.00000  -0.00034  -0.00034   2.11067
   A136       2.10964   0.00003   0.00000  -0.00014  -0.00014   2.10950
   A137       2.06155  -0.00004   0.00000   0.00041   0.00041   2.06196
    D1       -3.03643  -0.00024  -0.00019  -0.02208  -0.02230  -3.05873
    D2        0.26329  -0.00027  -0.00022  -0.03730  -0.03750   0.22578
    D3       -0.79331   0.00043  -0.00024  -0.03145  -0.03169  -0.82499
    D4        2.50641   0.00039  -0.00026  -0.04666  -0.04689   2.45952
    D5        1.21782  -0.00004  -0.00022  -0.02915  -0.02939   1.18842
    D6       -1.76565  -0.00008  -0.00025  -0.04437  -0.04460  -1.81025
    D7       -0.32470  -0.00046  -0.00005  -0.02879  -0.02884  -0.35354
    D8        2.77267  -0.00043  -0.00006  -0.02935  -0.02942   2.74326
    D9       -2.53630  -0.00019  -0.00005  -0.03237  -0.03243  -2.56873
   D10        0.56107  -0.00017  -0.00006  -0.03294  -0.03300   0.52807
   D11        1.72172   0.00018  -0.00005  -0.02248  -0.02252   1.69920
   D12       -1.46410   0.00021  -0.00006  -0.02304  -0.02309  -1.48720
   D13        1.23395   0.00273   0.00000   0.03419   0.03415   1.26810
   D14       -3.12693   0.00101   0.00001   0.02687   0.02679  -3.10014
   D15       -0.93780  -0.00018  -0.00002   0.01510   0.01521  -0.92259
   D16       -1.91499  -0.00082   0.00074   0.06794   0.06855  -1.84644
   D17        2.48550   0.00010   0.00073   0.07107   0.07183   2.55733
   D18        0.27587   0.00140   0.00062   0.06935   0.07007   0.34595
   D19        2.09961  -0.00223  -0.00047  -0.05777  -0.05826   2.04135
   D20       -2.33642   0.00146  -0.00051  -0.04261  -0.04312  -2.37954
   D21       -0.11739  -0.00019  -0.00036  -0.03580  -0.03616  -0.15355
   D22        1.94292   0.00058   0.00000  -0.01430  -0.01429   1.92863
   D23       -2.22269  -0.00145   0.00001  -0.02349  -0.02349  -2.24617
   D24       -0.10362   0.00011  -0.00002  -0.02038  -0.02040  -0.12403
   D25        2.59019  -0.00035  -0.00005  -0.01071  -0.01074   2.57945
   D26       -1.70946   0.00014  -0.00006  -0.00789  -0.00798  -1.71744
   D27        0.45297  -0.00019  -0.00006  -0.00943  -0.00948   0.44349
   D28       -0.11085  -0.00012  -0.00004  -0.00522  -0.00526  -0.11611
   D29        2.98093   0.00002  -0.00005  -0.00265  -0.00270   2.97822
   D30        0.15329  -0.00011   0.00004  -0.00944  -0.00939   0.14390
   D31        2.25929  -0.00006   0.00004  -0.00957  -0.00954   2.24975
   D32       -1.95387  -0.00003   0.00005  -0.00722  -0.00716  -1.96103
   D33       -0.06598  -0.00007   0.00003  -0.00367  -0.00364  -0.06962
   D34       -2.18461   0.00007   0.00003  -0.00148  -0.00144  -2.18606
   D35        2.05178   0.00008   0.00002  -0.00261  -0.00259   2.04919
   D36        1.04844   0.00139   0.00005   0.01831   0.01837   1.06681
   D37       -3.11497   0.00056   0.00005   0.01681   0.01687  -3.09810
   D38       -1.06396   0.00074   0.00005   0.01992   0.01999  -1.04396
   D39       -2.24453   0.00140   0.00007   0.03295   0.03300  -2.21152
   D40       -0.12475   0.00057   0.00007   0.03145   0.03150  -0.09325
   D41        1.92626   0.00075   0.00008   0.03456   0.03462   1.96089
   D42       -1.97425   0.00010  -0.00002  -0.00266  -0.00264  -1.97689
   D43        0.14837  -0.00022  -0.00002  -0.00368  -0.00365   0.14472
   D44        2.18051  -0.00003  -0.00002  -0.00319  -0.00316   2.17735
   D45        1.31307   0.00007  -0.00005  -0.01541  -0.01550   1.29757
   D46       -2.84749  -0.00025  -0.00004  -0.01642  -0.01651  -2.86400
   D47       -0.81535  -0.00006  -0.00004  -0.01594  -0.01602  -0.83137
   D48       -1.54152   0.00010   0.00010  -0.00366  -0.00355  -1.54507
   D49        2.57031  -0.00016   0.00008  -0.00250  -0.00243   2.56788
   D50        0.51802   0.00020   0.00009   0.00128   0.00137   0.51939
   D51        1.08481  -0.00003  -0.00011  -0.02288  -0.02298   1.06184
   D52       -1.08654  -0.00029  -0.00012  -0.02172  -0.02186  -1.10839
   D53       -3.13883   0.00007  -0.00012  -0.01794  -0.01806   3.12629
   D54        2.82155   0.00008  -0.00016  -0.00816  -0.00830   2.81325
   D55       -0.37551   0.00020  -0.00016  -0.00530  -0.00544  -0.38095
   D56        0.19332   0.00013   0.00005   0.00970   0.00973   0.20306
   D57       -3.00374   0.00025   0.00004   0.01257   0.01259  -2.99115
   D58        2.88580   0.00018  -0.00009  -0.00164  -0.00173   2.88407
   D59       -0.30425   0.00017  -0.00011  -0.00341  -0.00352  -0.30777
   D60        0.29921  -0.00016   0.00011   0.00417   0.00427   0.30348
   D61       -2.89084  -0.00017   0.00009   0.00240   0.00248  -2.88836
   D62        1.13041  -0.00043   0.00006   0.03298   0.03303   1.16344
   D63       -2.94947  -0.00066   0.00006   0.02787   0.02791  -2.92156
   D64       -0.92500  -0.00084   0.00007   0.02639   0.02646  -0.89854
   D65       -0.96582   0.00090   0.00004   0.03913   0.03918  -0.92665
   D66        1.23748   0.00067   0.00004   0.03401   0.03406   1.27154
   D67       -3.02123   0.00050   0.00005   0.03254   0.03261  -2.98863
   D68       -3.09131   0.00059   0.00007   0.03960   0.03968  -3.05163
   D69       -0.88800   0.00036   0.00007   0.03449   0.03456  -0.85345
   D70        1.13647   0.00019   0.00008   0.03302   0.03311   1.16958
   D71        1.25201   0.00110  -0.00016  -0.00981  -0.00998   1.24202
   D72       -0.88010   0.00071  -0.00014  -0.00925  -0.00941  -0.88951
   D73       -2.90559   0.00114  -0.00015  -0.00716  -0.00732  -2.91291
   D74       -2.94181   0.00041  -0.00014  -0.00997  -0.01010  -2.95191
   D75        1.20926   0.00002  -0.00012  -0.00941  -0.00952   1.19974
   D76       -0.81623   0.00045  -0.00013  -0.00732  -0.00744  -0.82366
   D77       -0.84824  -0.00017  -0.00014  -0.01214  -0.01228  -0.86053
   D78       -2.98036  -0.00056  -0.00013  -0.01158  -0.01171  -2.99206
   D79        1.27734  -0.00012  -0.00013  -0.00948  -0.00962   1.26772
   D80       -1.21112  -0.00054  -0.00003  -0.02046  -0.02048  -1.23160
   D81        0.93513  -0.00046  -0.00002  -0.01685  -0.01688   0.91824
   D82        2.97956  -0.00022  -0.00002  -0.01384  -0.01387   2.96569
   D83        2.84457   0.00020  -0.00003  -0.01363  -0.01365   2.83092
   D84       -1.29237   0.00028  -0.00002  -0.01003  -0.01005  -1.30242
   D85        0.75206   0.00052  -0.00002  -0.00701  -0.00704   0.74502
   D86        0.82879  -0.00013  -0.00003  -0.01757  -0.01758   0.81120
   D87        2.97503  -0.00005  -0.00003  -0.01397  -0.01399   2.96104
   D88       -1.26372   0.00019  -0.00003  -0.01095  -0.01098  -1.27470
   D89        1.41157  -0.00004   0.00001   0.00288   0.00289   1.41445
   D90       -2.74616   0.00000   0.00001   0.00270   0.00271  -2.74345
   D91       -0.67965   0.00007   0.00001   0.00320   0.00321  -0.67644
   D92       -0.71001  -0.00013   0.00000   0.00186   0.00186  -0.70814
   D93        1.41545  -0.00009   0.00001   0.00168   0.00169   1.41714
   D94       -2.80122  -0.00002   0.00000   0.00218   0.00218  -2.79904
   D95       -2.73874  -0.00013   0.00001   0.00256   0.00257  -2.73618
   D96       -0.61329  -0.00008   0.00001   0.00239   0.00239  -0.61089
   D97        1.45323  -0.00002   0.00001   0.00288   0.00289   1.45612
   D98       -1.15317   0.00024   0.00002  -0.00871  -0.00870  -1.16187
   D99        2.01353   0.00012   0.00001  -0.01592  -0.01591   1.99762
   D100       2.97904   0.00002   0.00001  -0.01369  -0.01369   2.96536
   D101      -0.13745  -0.00011   0.00001  -0.02090  -0.02089  -0.15834
   D102       0.92764  -0.00022   0.00001  -0.01619  -0.01618   0.91146
   D103      -2.18884  -0.00034   0.00001  -0.02340  -0.02339  -2.21223
   D104      -0.99120  -0.00004   0.00005   0.00895   0.00899  -0.98221
   D105      -3.08599   0.00001   0.00005   0.01009   0.01015  -3.07584
   D106       1.10221   0.00008   0.00005   0.01145   0.01151   1.11371
   D107      -3.10102  -0.00008   0.00005   0.00867   0.00872  -3.09230
   D108       1.08738  -0.00003   0.00005   0.00982   0.00987   1.09725
   D109      -1.00761   0.00004   0.00005   0.01118   0.01123  -0.99638
   D110       1.10305  -0.00005   0.00004   0.00899   0.00903   1.11208
   D111      -0.99173   0.00000   0.00005   0.01013   0.01018  -0.98155
   D112      -3.08672   0.00007   0.00005   0.01149   0.01154  -3.07518
   D113       1.11331   0.00001  -0.00003  -0.01002  -0.01005   1.10326
   D114      -3.07812   0.00000  -0.00003  -0.01038  -0.01041  -3.08853
   D115      -0.98863  -0.00002  -0.00003  -0.01069  -0.01072  -0.99935
   D116      -3.04191   0.00003  -0.00002  -0.00978  -0.00980  -3.05171
   D117      -0.95015   0.00002  -0.00003  -0.01013  -0.01016  -0.96031
   D118       1.13934   0.00001  -0.00003  -0.01045  -0.01047   1.12887
   D119      -0.95964  -0.00008  -0.00002  -0.01049  -0.01051  -0.97015
   D120       1.13211  -0.00009  -0.00002  -0.01084  -0.01086   1.12125
   D121      -3.06158  -0.00011  -0.00002  -0.01116  -0.01118  -3.07276
   D122      -3.12234  -0.00007   0.00000  -0.00363  -0.00362  -3.12595
   D123       0.01900   0.00004   0.00000   0.00155   0.00155   0.02056
   D124      -0.00562   0.00006   0.00000   0.00355   0.00355  -0.00208
   D125       3.13572   0.00018   0.00000   0.00872   0.00872  -3.13875
   D126       3.12076   0.00005   0.00000   0.00289   0.00289   3.12366
   D127      -0.02555   0.00004   0.00000   0.00263   0.00264  -0.02291
   D128       0.00400  -0.00006   0.00000  -0.00419  -0.00420  -0.00020
   D129       3.14087  -0.00006  -0.00001  -0.00444  -0.00445   3.13642
   D130       2.16897   0.00001   0.00010  -0.01819  -0.01810   2.15088
   D131       0.07346   0.00015   0.00010  -0.01679  -0.01669   0.05678
   D132      -2.01327   0.00015   0.00009  -0.01835  -0.01826  -2.03154
   D133       0.13278  -0.00024   0.00011  -0.01967  -0.01957   0.11321
   D134      -1.96273  -0.00010   0.00011  -0.01827  -0.01816  -1.98089
   D135       2.23372  -0.00010   0.00010  -0.01983  -0.01973   2.21398
   D136      -1.99414  -0.00035   0.00011  -0.01965  -0.01954  -2.01368
   D137       2.19353  -0.00021   0.00012  -0.01825  -0.01813   2.17541
   D138       0.10679  -0.00021   0.00011  -0.01981  -0.01970   0.08709
   D139      -2.17583  -0.00012  -0.00009   0.01623   0.01615  -2.15968
   D140       2.06062  -0.00028  -0.00008   0.01413   0.01406   2.07468
   D141      -0.10643  -0.00018  -0.00009   0.01437   0.01428  -0.09215
   D142      -0.17652   0.00020  -0.00009   0.01823   0.01815  -0.15837
   D143      -2.22326   0.00004  -0.00009   0.01614   0.01606  -2.20720
   D144       1.89288   0.00014  -0.00010   0.01637   0.01628   1.90916
   D145       1.95588   0.00036  -0.00010   0.01807   0.01796   1.97384
   D146      -0.09086   0.00020  -0.00010   0.01597   0.01587  -0.07499
   D147      -2.25791   0.00030  -0.00011   0.01621   0.01609  -2.24182
   D148       3.10632   0.00001   0.00000   0.00076   0.00076   3.10708
   D149      -0.01710   0.00003   0.00000   0.00160   0.00161  -0.01550
   D150       0.00719  -0.00001   0.00001   0.00127   0.00128   0.00846
   D151      -3.11623   0.00001   0.00001   0.00211   0.00212  -3.11411
   D152      -3.10536  -0.00002   0.00000  -0.00135  -0.00135  -3.10670
   D153       0.01520   0.00003  -0.00001  -0.00092  -0.00093   0.01427
   D154      -0.00675   0.00000  -0.00001  -0.00193  -0.00195  -0.00870
   D155       3.11380   0.00005  -0.00002  -0.00151  -0.00153   3.11227
   D156      -0.04783   0.00023  -0.00009   0.01504   0.01494  -0.03288
   D157       2.00681   0.00018  -0.00009   0.01307   0.01297   2.01978
   D158      -2.11227   0.00006  -0.00008   0.01323   0.01315  -2.09912
   D159       2.03896   0.00014  -0.00010   0.01290   0.01280   2.05176
   D160      -2.18959   0.00009  -0.00010   0.01094   0.01083  -2.17876
   D161      -0.02548  -0.00004  -0.00009   0.01110   0.01100  -0.01447
   D162      -2.13735   0.00009  -0.00008   0.01623   0.01616  -2.12119
   D163      -0.08271   0.00004  -0.00008   0.01427   0.01418  -0.06853
   D164       2.08140  -0.00009  -0.00007   0.01443   0.01436   2.09576
   D165       0.00355  -0.00002   0.00000  -0.00059  -0.00059   0.00296
   D166      -3.13621   0.00002   0.00001   0.00143   0.00143  -3.13477
   D167      -3.13779  -0.00013   0.00000  -0.00576  -0.00576   3.13964
   D168       0.00564  -0.00010   0.00000  -0.00374  -0.00374   0.00190
   D169      -0.00029   0.00002   0.00000   0.00188   0.00188   0.00159
   D170       3.13803   0.00002   0.00000   0.00132   0.00132   3.13936
   D171      -3.13718   0.00002   0.00001   0.00213   0.00214  -3.13504
   D172       0.00115   0.00002   0.00000   0.00157   0.00158   0.00273
   D173       0.00281   0.00001   0.00000   0.00071   0.00071   0.00352
   D174      -3.13897   0.00000   0.00000   0.00038   0.00038  -3.13858
   D175       3.12613   0.00000   0.00000  -0.00014  -0.00014   3.12599
   D176      -0.01565  -0.00002   0.00000  -0.00047  -0.00047  -0.01612
   D177      -0.00367   0.00001   0.00000   0.00061   0.00061  -0.00306
   D178       3.13586   0.00003   0.00000   0.00132   0.00132   3.13718
   D179      -3.12416  -0.00005   0.00001   0.00020   0.00021  -3.12395
   D180       0.01537  -0.00003   0.00001   0.00091   0.00092   0.01629
   D181       0.00020  -0.00002   0.00000  -0.00176  -0.00176  -0.00156
   D182      -3.13928   0.00000   0.00000   0.00034   0.00034  -3.13894
   D183       3.13996  -0.00006  -0.00001  -0.00378  -0.00379   3.13617
   D184       0.00047  -0.00004   0.00000  -0.00169  -0.00169  -0.00121
   D185      -0.00183   0.00002   0.00000   0.00112   0.00112  -0.00071
   D186       3.13765   0.00000  -0.00001  -0.00098  -0.00099   3.13666
   D187      -3.14015   0.00002   0.00000   0.00167   0.00167  -3.13847
   D188      -0.00067   0.00000   0.00000  -0.00043  -0.00043  -0.00110
   D189       3.08133  -0.00002  -0.00003  -0.00377  -0.00381   3.07752
   D190      -0.01311  -0.00001  -0.00001  -0.00204  -0.00205  -0.01516
   D191      -0.06008  -0.00001  -0.00003  -0.00344  -0.00348  -0.06355
   D192       3.12867   0.00000  -0.00001  -0.00171  -0.00172   3.12695
   D193      -3.08095   0.00001   0.00003   0.00313   0.00316  -3.07778
   D194       0.01353   0.00000   0.00001   0.00139   0.00140   0.01493
   D195       0.06271  -0.00001   0.00003   0.00242   0.00245   0.06516
   D196      -3.12599  -0.00002   0.00001   0.00068   0.00069  -3.12530
         Item               Value     Threshold  Converged?
 Maximum Force            0.007631     0.000450     NO 
 RMS     Force            0.000736     0.000300     NO 
 Maximum Displacement     0.368159     0.001800     NO 
 RMS     Displacement     0.085245     0.001200     NO 
 Predicted change in Energy=-5.090493D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.363314   -0.945060    0.290380
      2         15           0        0.170829   -1.768582    2.790092
      3          8           0        0.494568   -1.312623    1.275845
      4          8           0        3.642649   -0.445827   -1.232901
      5          8           0        6.833060   -0.531599   -2.506585
      6          8           0       -4.283076   -2.017782    0.234492
      7          8           0       -3.016834   -0.495785    1.593869
      8          8           0       -1.304140   -2.331702    2.653464
      9          8           0        1.102766   -3.035886    2.995574
     10          8           0        3.578280   -0.092510    1.008456
     11          8           0        0.348924   -0.739485    3.801086
     12          7           0       -1.991841   -1.327298   -0.514691
     13          7           0        1.872850    0.746618   -0.399964
     14          7           0       -5.594846    3.580355   -2.735430
     15          6           0       -0.156760   -0.154190    0.805196
     16          6           0        0.899871    0.988577    0.637578
     17          6           0       -0.835056   -0.473335   -0.547873
     18          6           0       -1.948058   -2.481363   -1.383757
     19          6           0        0.162864    2.323432    0.434545
     20          6           0       -1.031067   -3.629537   -0.925103
     21          6           0        1.042265    3.494635    0.687384
     22          6           0        4.957930   -0.998026   -1.074554
     23          6           0       -3.979508    0.346045   -0.570538
     24          6           0       -1.720601   -4.483299    0.116321
     25          6           0       -0.648785   -4.466826   -2.128848
     26          6           0        5.085025   -2.136920   -2.093237
     27          6           0        3.035008    0.059722   -0.095784
     28          6           0        6.011905    0.040576   -1.489129
     29          6           0        6.301158   -1.788157   -2.940008
     30          6           0        1.522846    3.750089    1.977243
     31          6           0        1.380498    4.364360   -0.356016
     32          6           0       -4.980805    0.146606   -1.533889
     33          6           0       -3.562942    1.662934   -0.327571
     34          6           0        2.332137    4.858808    2.217499
     35          6           0        2.188137    5.474269   -0.111957
     36          6           0       -5.539669    1.199213   -2.234459
     37          6           0       -4.099643    2.738608   -1.009568
     38          6           0        2.665523    5.723193    1.174334
     39          6           0       -5.102987    2.529697   -1.994465
     40          1           0       -0.916323    0.184871    1.571916
     41          1           0        1.472596    1.061391    1.616810
     42          1           0       -0.054177   -0.951537   -1.206048
     43          1           0       -1.129920    0.518101   -1.006621
     44          1           0       -2.997952   -2.888240   -1.485426
     45          1           0       -1.611803   -2.148289   -2.409637
     46          1           0       -0.267539    2.383493   -0.601534
     47          1           0       -0.694425    2.351104    1.162987
     48          1           0       -0.092061   -3.196185   -0.476544
     49          1           0        1.528043    0.643222   -1.327818
     50          1           0        5.114208   -1.350983   -0.022714
     51          1           0       -2.049074   -3.857786    0.983174
     52          1           0       -1.022650   -5.270433    0.490638
     53          1           0       -2.620545   -4.984492   -0.316413
     54          1           0       -0.058091   -3.863165   -2.859299
     55          1           0       -0.027957   -5.336741   -1.804860
     56          1           0       -1.560099   -4.856272   -2.643873
     57          1           0        4.162355   -2.199837   -2.721027
     58          1           0        5.220456   -3.113157   -1.568405
     59          1           0        6.690879    0.307512   -0.640161
     60          1           0        5.532157    0.959880   -1.911613
     61          1           0        7.126624   -2.535950   -2.823235
     62          1           0        6.039000   -1.677740   -4.023741
     63          1           0        1.264037    3.069683    2.803818
     64          1           0        1.012670    4.170956   -1.374621
     65          1           0       -5.341879   -0.882338   -1.721265
     66          1           0       -2.794998    1.844195    0.447762
     67          1           0        2.710984    5.048900    3.232773
     68          1           0        2.450992    6.151540   -0.937707
     69          1           0       -6.324667    1.002105   -2.979941
     70          1           0       -3.748720    3.757369   -0.786831
     71          1           0        3.306340    6.596142    1.365605
     72          1           0       -2.014806   -1.787181    3.004812
     73          1           0        1.769933   -2.938051    3.674393
     74          1           0       -5.438493    4.498277   -2.394000
     75          1           0       -6.432941    3.432523   -3.244674
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0907758      0.0605139      0.0488535
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2701.2951271092 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.684695511699     A.U. after   13 cycles
             Convg  =    0.7549D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000498998    0.002036107    0.000082051
      2       15           0.000727475   -0.002327784   -0.002554648
      3        8          -0.000050375    0.000416680    0.000684593
      4        8          -0.000075687   -0.000259987    0.000351394
      5        8          -0.000347070   -0.000141328   -0.000493749
      6        8          -0.000270024   -0.001353181    0.000099795
      7        8           0.000415862   -0.000240712    0.000708813
      8        8          -0.000356877    0.001790561    0.001645274
      9        8           0.000497464    0.000685565    0.000034871
     10        8          -0.000392594    0.000379863   -0.000001107
     11        8           0.000234011   -0.000529710    0.000914331
     12        7          -0.001065369   -0.001548264   -0.000651163
     13        7          -0.000434667   -0.000113017   -0.001098569
     14        7           0.001013745   -0.001250225    0.000266770
     15        6          -0.000317716    0.000063751    0.001477438
     16        6          -0.000022468    0.001653650    0.000906094
     17        6           0.000991828    0.000792750   -0.000676878
     18        6          -0.000438625    0.000789188   -0.000062580
     19        6           0.002495655   -0.000570221    0.000130538
     20        6           0.000303819   -0.000564587   -0.000261994
     21        6          -0.000757605   -0.001307215   -0.001069219
     22        6           0.000033667   -0.000434676   -0.000799273
     23        6           0.000334230    0.000113076    0.000156819
     24        6           0.000259466   -0.000014945   -0.000135585
     25        6           0.000125448   -0.000147980    0.000367322
     26        6          -0.000465844    0.000198382    0.001059571
     27        6          -0.001470164    0.000891220   -0.000598671
     28        6           0.000280760    0.000404945    0.000858076
     29        6           0.000105561   -0.000245213   -0.000405322
     30        6          -0.000273352    0.000057839    0.000691123
     31        6           0.000085282    0.000177182    0.000130475
     32        6          -0.000068320    0.000343977   -0.000198690
     33        6          -0.000286285   -0.000027519    0.000541895
     34        6          -0.000153302   -0.000167319    0.000013803
     35        6          -0.000022054    0.000030374    0.000035348
     36        6           0.000314058    0.000514729   -0.000175942
     37        6          -0.000327762    0.000068390    0.000267715
     38        6          -0.000024935    0.000179480    0.000007871
     39        6          -0.000478704    0.000524058    0.000003537
     40        1          -0.000683228   -0.000280164   -0.000282869
     41        1           0.000036303    0.000102929    0.000047839
     42        1           0.000008450    0.000220207   -0.000483989
     43        1           0.000449615    0.000267112   -0.000035273
     44        1          -0.000141703    0.000095603    0.000007202
     45        1           0.000005307   -0.000218703    0.000111799
     46        1          -0.000119075    0.000114056    0.000661730
     47        1          -0.000025757   -0.000147587   -0.000281080
     48        1          -0.000067999    0.000133996   -0.000047826
     49        1           0.000245764   -0.000326897   -0.000212993
     50        1           0.000350499   -0.000060775    0.000810683
     51        1           0.000020685    0.000231083   -0.000114936
     52        1           0.000004469   -0.000052382    0.000034442
     53        1          -0.000169895   -0.000062855   -0.000013511
     54        1           0.000066750    0.000013961    0.000073940
     55        1           0.000015880   -0.000049321    0.000030012
     56        1          -0.000100330   -0.000015058    0.000046155
     57        1           0.000551902    0.000406899   -0.000319888
     58        1           0.000089384   -0.000023942   -0.000215328
     59        1          -0.000001388   -0.000132437   -0.000104345
     60        1          -0.000106232   -0.000579208    0.000167983
     61        1          -0.000102033    0.000411489   -0.000410082
     62        1          -0.000195132    0.000108917   -0.000014585
     63        1           0.000019906    0.000012044    0.000042343
     64        1          -0.000013287    0.000058622    0.000135376
     65        1          -0.000009281   -0.000123728    0.000026618
     66        1          -0.000044354   -0.000013546   -0.000132814
     67        1           0.000076484   -0.000021130   -0.000027280
     68        1          -0.000015069    0.000026506    0.000060128
     69        1          -0.000079237    0.000025207    0.000034364
     70        1          -0.000006037    0.000065415    0.000015879
     71        1           0.000076021   -0.000023093    0.000000727
     72        1          -0.000134086   -0.000618704   -0.000883515
     73        1          -0.000344494   -0.000211383   -0.000382866
     74        1          -0.000126392   -0.000092484   -0.000312931
     75        1          -0.000149943   -0.000108535   -0.000283236
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002554648 RMS     0.000565410

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002287561 RMS     0.000419195
 Search for a local minimum.
 Step number  20 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   18   17   19   20
 DE= -5.45D-04 DEPred=-5.09D-04 R= 1.07D+00
 SS=  1.41D+00  RLast= 2.67D-01 DXNew= 1.7449D+00 8.0046D-01
 Trust test= 1.07D+00 RLast= 2.67D-01 DXMaxT set to 1.04D+00
     Eigenvalues ---    0.00134   0.00234   0.00286   0.00311   0.00377
     Eigenvalues ---    0.00385   0.00434   0.00582   0.00653   0.00753
     Eigenvalues ---    0.00759   0.00872   0.01022   0.01100   0.01397
     Eigenvalues ---    0.01515   0.01554   0.01559   0.01584   0.01906
     Eigenvalues ---    0.01973   0.01993   0.02061   0.02137   0.02155
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02158   0.02161   0.02164   0.02470
     Eigenvalues ---    0.02682   0.02966   0.03024   0.03247   0.03485
     Eigenvalues ---    0.03805   0.03860   0.04063   0.04173   0.04315
     Eigenvalues ---    0.04630   0.04750   0.04911   0.04985   0.05175
     Eigenvalues ---    0.05194   0.05309   0.05416   0.05454   0.05583
     Eigenvalues ---    0.05587   0.05655   0.05683   0.05707   0.05762
     Eigenvalues ---    0.05798   0.05928   0.06083   0.06343   0.06594
     Eigenvalues ---    0.06916   0.07269   0.08442   0.08507   0.09288
     Eigenvalues ---    0.09799   0.09963   0.10091   0.10565   0.11014
     Eigenvalues ---    0.11420   0.11597   0.11859   0.12109   0.12802
     Eigenvalues ---    0.13225   0.13446   0.13812   0.14082   0.14557
     Eigenvalues ---    0.14655   0.15721   0.15809   0.15952   0.15972
     Eigenvalues ---    0.15989   0.15997   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16015   0.16033   0.16043
     Eigenvalues ---    0.16118   0.16243   0.16614   0.16986   0.17979
     Eigenvalues ---    0.19154   0.19687   0.20696   0.20797   0.20911
     Eigenvalues ---    0.21464   0.21999   0.22000   0.22001   0.22229
     Eigenvalues ---    0.22411   0.22746   0.22840   0.22926   0.23436
     Eigenvalues ---    0.23553   0.24737   0.24925   0.24967   0.24979
     Eigenvalues ---    0.25059   0.25234   0.25611   0.27197   0.27928
     Eigenvalues ---    0.28646   0.28765   0.29227   0.29451   0.29488
     Eigenvalues ---    0.29849   0.30796   0.31044   0.31564   0.31782
     Eigenvalues ---    0.33751   0.33870   0.33908   0.34028   0.34080
     Eigenvalues ---    0.34090   0.34148   0.34151   0.34170   0.34209
     Eigenvalues ---    0.34212   0.34218   0.34229   0.34237   0.34246
     Eigenvalues ---    0.34334   0.34372   0.34390   0.34452   0.34512
     Eigenvalues ---    0.34625   0.34737   0.35089   0.35160   0.35173
     Eigenvalues ---    0.35183   0.35208   0.35246   0.35255   0.35271
     Eigenvalues ---    0.35278   0.35442   0.36261   0.36900   0.38308
     Eigenvalues ---    0.39224   0.40595   0.42066   0.42124   0.42353
     Eigenvalues ---    0.43227   0.43793   0.44792   0.45471   0.45752
     Eigenvalues ---    0.45829   0.46414   0.46450   0.46466   0.46476
     Eigenvalues ---    0.46481   0.46485   0.46511   0.46880   0.47589
     Eigenvalues ---    0.48163   0.49232   0.49616   0.51000   0.51266
     Eigenvalues ---    0.54573   0.60596   0.68681   0.74258   0.76049
     Eigenvalues ---    0.90888   0.94178   0.94499   1.116821000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19
 RFO step:  Lambda=-1.58727533D-04.
 DIIS coeffs:      1.16742     -0.16742
 Iteration  1 RMS(Cart)=  0.10351312 RMS(Int)=  0.00233420
 Iteration  2 RMS(Cart)=  0.00416441 RMS(Int)=  0.00003521
 Iteration  3 RMS(Cart)=  0.00001690 RMS(Int)=  0.00003275
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003275
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.67236  -0.00111   0.00010  -0.00080  -0.00070   2.67166
    R2        2.68646   0.00050   0.00079   0.00568   0.00647   2.69293
    R3        3.09083   0.00113  -0.00096  -0.00162  -0.00257   3.08826
    R4        3.15524  -0.00008  -0.00086  -0.00750  -0.00836   3.14687
    R5        3.05040  -0.00154   0.00150   0.00648   0.00798   3.05838
    R6        2.99467  -0.00018  -0.00037  -0.00422  -0.00459   2.99008
    R7        2.99794   0.00036  -0.00010  -0.00038  -0.00048   2.99746
    R8        2.74685   0.00092   0.00006   0.00114   0.00120   2.74805
    R9        2.66425  -0.00102   0.00029  -0.00231  -0.00202   2.66223
   R10        2.71224  -0.00022  -0.00023  -0.00169  -0.00192   2.71033
   R11        2.61701  -0.00058  -0.00022  -0.00199  -0.00221   2.61480
   R12        2.69701   0.00078  -0.00029   0.00107   0.00079   2.69780
   R13        2.70549   0.00041  -0.00021   0.00109   0.00089   2.70638
   R14        1.81748  -0.00021   0.00024   0.00183   0.00207   1.81954
   R15        1.80810   0.00003   0.00006   0.00028   0.00034   1.80844
   R16        2.34331   0.00033  -0.00004   0.00020   0.00016   2.34348
   R17        2.71786  -0.00082   0.00045  -0.00278  -0.00233   2.71553
   R18        2.73133   0.00005   0.00041  -0.00047  -0.00007   2.73126
   R19        2.72653   0.00229  -0.00046   0.00638   0.00592   2.73245
   R20        2.61504   0.00194  -0.00072   0.00335   0.00263   2.61768
   R21        1.88072   0.00033  -0.00013   0.00090   0.00078   1.88150
   R22        2.60127   0.00163  -0.00041   0.00327   0.00286   2.60412
   R23        1.87417  -0.00002   0.00000   0.00068   0.00068   1.87485
   R24        1.87415  -0.00003   0.00000   0.00062   0.00062   1.87477
   R25        2.95818  -0.00002  -0.00006   0.00103   0.00097   2.95915
   R26        2.92312   0.00117  -0.00054   0.00158   0.00104   2.92415
   R27        2.13778  -0.00051   0.00019   0.00000   0.00019   2.13797
   R28        2.90689   0.00201  -0.00056   0.00534   0.00478   2.91166
   R29        2.14815   0.00003   0.00007   0.00112   0.00120   2.14935
   R30        2.13099   0.00044   0.00002   0.00130   0.00132   2.13231
   R31        2.13826  -0.00015  -0.00006  -0.00036  -0.00042   2.13785
   R32        2.90891  -0.00069   0.00020  -0.00188  -0.00167   2.90724
   R33        2.13645  -0.00011  -0.00001  -0.00006  -0.00008   2.13637
   R34        2.13500  -0.00001   0.00009   0.00057   0.00066   2.13566
   R35        2.80864   0.00138  -0.00008   0.00425   0.00417   2.81280
   R36        2.12316  -0.00064   0.00012  -0.00102  -0.00090   2.12226
   R37        2.12654  -0.00023  -0.00014  -0.00086  -0.00101   2.12553
   R38        2.85901  -0.00004   0.00024   0.00076   0.00100   2.86000
   R39        2.86354  -0.00056   0.00025  -0.00150  -0.00125   2.86229
   R40        2.13023   0.00002   0.00008   0.00047   0.00055   2.13077
   R41        2.64558   0.00078  -0.00021   0.00095   0.00074   2.64632
   R42        2.64528  -0.00044   0.00012  -0.00023  -0.00011   2.64517
   R43        2.89748   0.00037  -0.00058  -0.00023  -0.00083   2.89666
   R44        2.90393   0.00005  -0.00052  -0.00106  -0.00159   2.90234
   R45        2.11731   0.00058  -0.00029   0.00041   0.00012   2.11743
   R46        2.65264   0.00009   0.00006   0.00114   0.00121   2.65384
   R47        2.65017   0.00027  -0.00002   0.00085   0.00083   2.65101
   R48        2.11328  -0.00021   0.00005   0.00032   0.00037   2.11365
   R49        2.11010  -0.00004  -0.00004  -0.00006  -0.00009   2.11000
   R50        2.11138  -0.00017  -0.00026  -0.00140  -0.00166   2.10973
   R51        2.11014  -0.00009  -0.00005  -0.00036  -0.00041   2.10974
   R52        2.11036  -0.00005  -0.00006  -0.00022  -0.00028   2.11009
   R53        2.11059  -0.00011  -0.00006  -0.00043  -0.00049   2.11010
   R54        2.87688   0.00063  -0.00037   0.00094   0.00058   2.87746
   R55        2.11227   0.00058  -0.00018   0.00110   0.00092   2.11319
   R56        2.11010  -0.00010  -0.00006  -0.00032  -0.00037   2.10972
   R57        2.11532  -0.00006   0.00000   0.00005   0.00006   2.11538
   R58        2.11596   0.00046  -0.00013   0.00107   0.00094   2.11690
   R59        2.11635   0.00042  -0.00013   0.00097   0.00084   2.11719
   R60        2.11733  -0.00009   0.00000   0.00001   0.00001   2.11734
   R61        2.63339   0.00003   0.00005   0.00041   0.00046   2.63385
   R62        2.08141   0.00004   0.00001   0.00038   0.00039   2.08180
   R63        2.63462   0.00002  -0.00007  -0.00042  -0.00049   2.63413
   R64        2.07892  -0.00013  -0.00004  -0.00042  -0.00046   2.07846
   R65        2.61241   0.00018  -0.00009  -0.00025  -0.00034   2.61207
   R66        2.09087  -0.00012  -0.00010  -0.00047  -0.00056   2.09031
   R67        2.61182   0.00016  -0.00004  -0.00001  -0.00005   2.61177
   R68        2.09046  -0.00004  -0.00001   0.00018   0.00017   2.09064
   R69        2.63649  -0.00015  -0.00004  -0.00060  -0.00064   2.63585
   R70        2.07908  -0.00006  -0.00004  -0.00022  -0.00026   2.07881
   R71        2.63507  -0.00001   0.00009   0.00049   0.00058   2.63565
   R72        2.07840  -0.00006  -0.00006  -0.00028  -0.00034   2.07806
   R73        2.68479   0.00072  -0.00001   0.00200   0.00199   2.68679
   R74        2.07940  -0.00008  -0.00001  -0.00002  -0.00003   2.07937
   R75        2.68605   0.00062  -0.00005   0.00152   0.00147   2.68751
   R76        2.07924  -0.00005  -0.00001   0.00007   0.00006   2.07930
   R77        2.07807  -0.00004  -0.00005  -0.00024  -0.00029   2.07778
    A1        2.02026  -0.00017  -0.00030  -0.00405  -0.00435   2.01591
    A2        1.92692   0.00051   0.00044   0.00602   0.00645   1.93337
    A3        1.90304  -0.00043   0.00059  -0.00111  -0.00054   1.90250
    A4        1.89738   0.00085  -0.00202  -0.00172  -0.00374   1.89365
    A5        1.89478  -0.00047   0.00085  -0.00085   0.00000   1.89478
    A6        1.80942  -0.00031   0.00057   0.00231   0.00287   1.81229
    A7        1.77845   0.00171   0.00325   0.02399   0.02723   1.80568
    A8        1.80219  -0.00058  -0.00110  -0.00902  -0.01010   1.79209
    A9        2.01297  -0.00035  -0.00249  -0.02209  -0.02479   1.98818
   A10        1.84841  -0.00106  -0.00184  -0.01506  -0.01679   1.83162
   A11        2.01040  -0.00037   0.00180   0.01595   0.01783   2.02823
   A12        1.98613   0.00065   0.00037   0.00549   0.00572   1.99185
   A13        2.04047  -0.00220   0.00176   0.00381   0.00557   2.04604
   A14        2.03975  -0.00133  -0.00050  -0.00730  -0.00780   2.03195
   A15        1.93257   0.00008  -0.00003   0.00068   0.00062   1.93318
   A16        2.04324  -0.00040   0.00050   0.00065   0.00115   2.04440
   A17        2.00405   0.00001   0.00033   0.00072   0.00105   2.00510
   A18        2.14960   0.00130  -0.00151  -0.00217  -0.00374   2.14586
   A19        2.10361  -0.00012   0.00091   0.00569   0.00656   2.11017
   A20        2.02179  -0.00119   0.00090  -0.00164  -0.00079   2.02100
   A21        2.08462   0.00050  -0.00035  -0.00027  -0.00070   2.08393
   A22        2.04228  -0.00031  -0.00019  -0.00345  -0.00373   2.03855
   A23        2.03121  -0.00001  -0.00094  -0.00504  -0.00606   2.02515
   A24        2.05419   0.00023  -0.00018   0.00094   0.00077   2.05496
   A25        2.05395   0.00023  -0.00016   0.00104   0.00088   2.05484
   A26        2.03528  -0.00013  -0.00018  -0.00214  -0.00232   2.03296
   A27        1.90048  -0.00073   0.00105  -0.00015   0.00090   1.90138
   A28        1.90187   0.00066  -0.00065   0.00424   0.00359   1.90546
   A29        1.90731   0.00003   0.00036   0.00331   0.00367   1.91098
   A30        1.93151   0.00064  -0.00147  -0.00019  -0.00167   1.92984
   A31        1.88281  -0.00042   0.00018  -0.00690  -0.00672   1.87610
   A32        1.93935  -0.00021   0.00057  -0.00034   0.00020   1.93955
   A33        1.99299   0.00109  -0.00104   0.00547   0.00443   1.99742
   A34        1.95380   0.00024  -0.00055   0.00072   0.00017   1.95397
   A35        1.86549  -0.00047   0.00106   0.00035   0.00141   1.86690
   A36        1.90098  -0.00118   0.00081  -0.00071   0.00009   1.90108
   A37        1.86983  -0.00004   0.00057  -0.00206  -0.00150   1.86834
   A38        1.87497   0.00034  -0.00082  -0.00452  -0.00534   1.86964
   A39        2.04319   0.00106  -0.00036   0.00233   0.00196   2.04514
   A40        1.89509  -0.00056   0.00018  -0.00167  -0.00150   1.89359
   A41        1.89653  -0.00061   0.00084  -0.00368  -0.00284   1.89370
   A42        1.86961   0.00026  -0.00010   0.00402   0.00392   1.87353
   A43        1.86307  -0.00031  -0.00052  -0.00243  -0.00294   1.86013
   A44        1.89166   0.00013  -0.00004   0.00156   0.00152   1.89318
   A45        2.02023   0.00051   0.00016   0.00045   0.00061   2.02084
   A46        1.88946   0.00007   0.00026   0.00261   0.00288   1.89234
   A47        1.89610  -0.00047  -0.00018  -0.00340  -0.00358   1.89252
   A48        1.88763  -0.00033  -0.00037  -0.00160  -0.00198   1.88565
   A49        1.88930   0.00011   0.00009   0.00083   0.00091   1.89021
   A50        1.87636   0.00009   0.00003   0.00122   0.00125   1.87761
   A51        1.95830  -0.00013  -0.00120  -0.00478  -0.00599   1.95231
   A52        1.93013   0.00002   0.00098   0.00407   0.00505   1.93518
   A53        1.87643   0.00022  -0.00034   0.00076   0.00041   1.87684
   A54        1.91922   0.00005   0.00057   0.00192   0.00250   1.92172
   A55        1.89786   0.00000  -0.00013  -0.00053  -0.00067   1.89718
   A56        1.87946  -0.00016   0.00014  -0.00144  -0.00130   1.87815
   A57        1.93319   0.00010   0.00004   0.00068   0.00072   1.93391
   A58        1.90258  -0.00002   0.00005  -0.00156  -0.00151   1.90108
   A59        1.90503   0.00004   0.00002   0.00179   0.00181   1.90684
   A60        1.92835  -0.00021  -0.00007  -0.00191  -0.00198   1.92637
   A61        1.89935   0.00009  -0.00008   0.00099   0.00091   1.90026
   A62        1.89480   0.00000   0.00003   0.00006   0.00009   1.89489
   A63        2.09860  -0.00020  -0.00054  -0.00284  -0.00338   2.09522
   A64        2.10107   0.00020   0.00044   0.00245   0.00289   2.10396
   A65        2.08338   0.00000   0.00012   0.00043   0.00055   2.08393
   A66        1.86339   0.00022   0.00013   0.00360   0.00375   1.86714
   A67        1.91638  -0.00005   0.00003   0.00037   0.00041   1.91678
   A68        1.93114  -0.00028  -0.00019  -0.00565  -0.00586   1.92528
   A69        1.83997   0.00010   0.00032   0.00201   0.00228   1.84224
   A70        1.95860   0.00001  -0.00015   0.00067   0.00054   1.95914
   A71        1.95036   0.00002  -0.00011  -0.00044  -0.00054   1.94981
   A72        2.10278   0.00014  -0.00025  -0.00131  -0.00157   2.10122
   A73        2.12605  -0.00031   0.00024   0.00151   0.00174   2.12779
   A74        2.05352   0.00017   0.00001  -0.00018  -0.00017   2.05335
   A75        1.93029   0.00025   0.00033   0.00344   0.00377   1.93406
   A76        1.92162  -0.00002   0.00008  -0.00040  -0.00032   1.92131
   A77        1.93225  -0.00013  -0.00008  -0.00083  -0.00091   1.93134
   A78        1.89446  -0.00011  -0.00036  -0.00327  -0.00363   1.89083
   A79        1.89077  -0.00004   0.00021   0.00193   0.00213   1.89290
   A80        1.89345   0.00004  -0.00018  -0.00098  -0.00116   1.89229
   A81        1.93306  -0.00004   0.00016   0.00044   0.00059   1.93365
   A82        1.91793  -0.00004  -0.00003  -0.00078  -0.00081   1.91712
   A83        1.93172   0.00001   0.00008   0.00026   0.00034   1.93206
   A84        1.89316   0.00005  -0.00011  -0.00006  -0.00017   1.89299
   A85        1.89493   0.00001  -0.00004   0.00011   0.00008   1.89500
   A86        1.89206   0.00002  -0.00007   0.00004  -0.00003   1.89203
   A87        1.83961   0.00010   0.00005   0.00005   0.00005   1.83966
   A88        1.92467   0.00008  -0.00028  -0.00058  -0.00084   1.92383
   A89        1.92536   0.00012  -0.00022   0.00164   0.00144   1.92680
   A90        1.93896  -0.00010  -0.00010  -0.00169  -0.00178   1.93718
   A91        1.94425  -0.00004   0.00005   0.00095   0.00101   1.94526
   A92        1.89114  -0.00015   0.00047  -0.00034   0.00012   1.89126
   A93        2.08765  -0.00071   0.00008  -0.00389  -0.00381   2.08383
   A94        1.94895   0.00040  -0.00009   0.00150   0.00140   1.95035
   A95        2.24543   0.00030   0.00004   0.00215   0.00218   2.24761
   A96        1.89230  -0.00005   0.00012  -0.00015  -0.00007   1.89223
   A97        1.86220  -0.00002   0.00034   0.00151   0.00186   1.86406
   A98        1.88250  -0.00001  -0.00018  -0.00013  -0.00030   1.88220
   A99        1.95259   0.00013  -0.00024   0.00024   0.00001   1.95260
   A100       1.94209   0.00017  -0.00028  -0.00070  -0.00097   1.94112
   A101       1.92865  -0.00024   0.00027  -0.00067  -0.00041   1.92824
   A102       1.90654  -0.00021   0.00006  -0.00042  -0.00039   1.90615
   A103       1.85525   0.00015  -0.00018   0.00063   0.00046   1.85572
   A104       1.86842   0.00007   0.00020   0.00108   0.00129   1.86971
   A105       1.95826   0.00007  -0.00025  -0.00095  -0.00120   1.95706
   A106       1.95375   0.00016   0.00002   0.00119   0.00121   1.95495
   A107       1.91677  -0.00024   0.00016  -0.00144  -0.00129   1.91548
   A108       2.09830  -0.00008  -0.00001  -0.00013  -0.00014   2.09816
   A109       2.09213   0.00005  -0.00022  -0.00086  -0.00108   2.09106
   A110       2.09274   0.00003   0.00023   0.00097   0.00120   2.09394
   A111       2.09915  -0.00003  -0.00010  -0.00060  -0.00071   2.09844
   A112       2.09455  -0.00006   0.00003  -0.00052  -0.00049   2.09406
   A113       2.08947   0.00010   0.00008   0.00112   0.00120   2.09067
   A114       2.12701  -0.00001   0.00002   0.00027   0.00029   2.12730
   A115       2.07274   0.00005  -0.00004  -0.00029  -0.00034   2.07241
   A116       2.08328  -0.00004   0.00002  -0.00002   0.00001   2.08329
   A117       2.12938  -0.00007  -0.00003  -0.00009  -0.00012   2.12926
   A118       2.07315   0.00006  -0.00012  -0.00092  -0.00104   2.07212
   A119       2.08047   0.00001   0.00015   0.00105   0.00120   2.08167
   A120       2.09763  -0.00009  -0.00004  -0.00046  -0.00050   2.09712
   A121       2.09041   0.00003  -0.00002  -0.00009  -0.00011   2.09030
   A122       2.09515   0.00006   0.00005   0.00055   0.00060   2.09575
   A123       2.09661   0.00011   0.00000   0.00040   0.00040   2.09702
   A124       2.09122  -0.00002   0.00002   0.00015   0.00017   2.09139
   A125       2.09535  -0.00009  -0.00002  -0.00055  -0.00057   2.09478
   A126       2.09808   0.00006  -0.00006   0.00032   0.00026   2.09834
   A127       2.08901  -0.00006   0.00004  -0.00019  -0.00015   2.08887
   A128       2.09609  -0.00001   0.00002  -0.00013  -0.00011   2.09598
   A129       2.09628   0.00012  -0.00001   0.00075   0.00074   2.09702
   A130       2.09079  -0.00011  -0.00004  -0.00082  -0.00085   2.08993
   A131       2.09611  -0.00001   0.00005   0.00007   0.00012   2.09623
   A132       2.09129   0.00009   0.00003   0.00037   0.00040   2.09169
   A133       2.09557  -0.00002   0.00000   0.00007   0.00007   2.09565
   A134       2.09631  -0.00007  -0.00004  -0.00044  -0.00047   2.09584
   A135       2.11067   0.00013  -0.00006   0.00042   0.00037   2.11103
   A136       2.10950   0.00014  -0.00002   0.00058   0.00055   2.11006
   A137       2.06196  -0.00027   0.00007  -0.00110  -0.00104   2.06092
    D1       -3.05873  -0.00084  -0.00373  -0.07529  -0.07901  -3.13774
    D2        0.22578  -0.00063  -0.00628  -0.09156  -0.09784   0.12795
    D3       -0.82499  -0.00007  -0.00530  -0.07744  -0.08274  -0.90773
    D4        2.45952   0.00014  -0.00785  -0.09371  -0.10156   2.35796
    D5        1.18842  -0.00040  -0.00492  -0.07801  -0.08294   1.10548
    D6       -1.81025  -0.00019  -0.00747  -0.09428  -0.10176  -1.91201
    D7       -0.35354  -0.00047  -0.00483  -0.04628  -0.05110  -0.40464
    D8        2.74326  -0.00044  -0.00492  -0.04594  -0.05086   2.69239
    D9       -2.56873   0.00036  -0.00543  -0.03985  -0.04528  -2.61400
   D10        0.52807   0.00039  -0.00552  -0.03951  -0.04504   0.48303
   D11        1.69920  -0.00024  -0.00377  -0.03865  -0.04242   1.65677
   D12       -1.48720  -0.00021  -0.00387  -0.03831  -0.04218  -1.52938
   D13        1.26810   0.00118   0.00572   0.06956   0.07518   1.34329
   D14       -3.10014   0.00042   0.00449   0.05844   0.06271  -3.03743
   D15       -0.92259   0.00060   0.00255   0.04513   0.04799  -0.87460
   D16       -1.84644   0.00025   0.01148   0.14770   0.15889  -1.68755
   D17        2.55733   0.00059   0.01203   0.15339   0.16547   2.72280
   D18        0.34595   0.00084   0.01173   0.14697   0.15894   0.50488
   D19        2.04135  -0.00089  -0.00975  -0.11739  -0.12720   1.91415
   D20       -2.37954   0.00041  -0.00722  -0.09951  -0.10672  -2.48626
   D21       -0.15355  -0.00044  -0.00605  -0.08667  -0.09268  -0.24623
   D22        1.92863  -0.00070  -0.00239  -0.01595  -0.01835   1.91028
   D23       -2.24617   0.00003  -0.00393  -0.01372  -0.01766  -2.26383
   D24       -0.12403   0.00020  -0.00342  -0.00946  -0.01287  -0.13690
   D25        2.57945  -0.00016  -0.00180  -0.02289  -0.02467   2.55478
   D26       -1.71744   0.00005  -0.00134  -0.01846  -0.01982  -1.73726
   D27        0.44349  -0.00015  -0.00159  -0.02264  -0.02422   0.41927
   D28       -0.11611  -0.00001  -0.00088  -0.00894  -0.00983  -0.12594
   D29        2.97822  -0.00008  -0.00045  -0.01382  -0.01427   2.96396
   D30        0.14390  -0.00006  -0.00157  -0.00781  -0.00938   0.13452
   D31        2.24975   0.00005  -0.00160  -0.00675  -0.00835   2.24140
   D32       -1.96103  -0.00024  -0.00120  -0.00681  -0.00800  -1.96902
   D33       -0.06962  -0.00001  -0.00061  -0.00113  -0.00174  -0.07136
   D34       -2.18606  -0.00006  -0.00024  -0.00013  -0.00037  -2.18642
   D35        2.04919   0.00011  -0.00043   0.00070   0.00026   2.04945
   D36        1.06681  -0.00053   0.00308   0.00527   0.00838   1.07519
   D37       -3.09810   0.00011   0.00282   0.01091   0.01376  -3.08433
   D38       -1.04396  -0.00039   0.00335   0.00979   0.01317  -1.03079
   D39       -2.21152  -0.00067   0.00552   0.02140   0.02689  -2.18463
   D40       -0.09325  -0.00003   0.00527   0.02704   0.03227  -0.06098
   D41        1.96089  -0.00052   0.00580   0.02592   0.03168   1.99257
   D42       -1.97689   0.00010  -0.00044  -0.00883  -0.00924  -1.98613
   D43        0.14472   0.00008  -0.00061  -0.00860  -0.00918   0.13554
   D44        2.17735  -0.00003  -0.00053  -0.00758  -0.00807   2.16928
   D45        1.29757   0.00011  -0.00260  -0.02386  -0.02649   1.27108
   D46       -2.86400   0.00008  -0.00276  -0.02363  -0.02643  -2.89043
   D47       -0.83137  -0.00003  -0.00268  -0.02260  -0.02532  -0.85669
   D48       -1.54507  -0.00044  -0.00059   0.00297   0.00237  -1.54270
   D49        2.56788   0.00009  -0.00041  -0.00101  -0.00143   2.56645
   D50        0.51939  -0.00017   0.00023   0.00385   0.00408   0.52346
   D51        1.06184  -0.00011  -0.00385  -0.01576  -0.01960   1.04223
   D52       -1.10839   0.00042  -0.00366  -0.01974  -0.02341  -1.13180
   D53        3.12629   0.00016  -0.00302  -0.01488  -0.01790   3.10839
   D54        2.81325   0.00029  -0.00139  -0.00335  -0.00472   2.80852
   D55       -0.38095   0.00018  -0.00091  -0.00900  -0.00989  -0.39085
   D56        0.20306   0.00005   0.00163   0.01480   0.01642   0.21947
   D57       -2.99115  -0.00005   0.00211   0.00916   0.01125  -2.97990
   D58        2.88407   0.00027  -0.00029   0.00146   0.00117   2.88524
   D59       -0.30777   0.00029  -0.00059  -0.00100  -0.00159  -0.30936
   D60        0.30348  -0.00027   0.00071   0.00242   0.00314   0.30662
   D61       -2.88836  -0.00026   0.00042  -0.00004   0.00038  -2.88798
   D62        1.16344   0.00031   0.00553  -0.01389  -0.00837   1.15507
   D63       -2.92156   0.00051   0.00467  -0.00941  -0.00474  -2.92630
   D64       -0.89854   0.00029   0.00443  -0.01616  -0.01173  -0.91027
   D65       -0.92665  -0.00043   0.00656  -0.01890  -0.01234  -0.93898
   D66        1.27154  -0.00023   0.00570  -0.01441  -0.00870   1.26283
   D67       -2.98863  -0.00045   0.00546  -0.02117  -0.01570  -3.00433
   D68       -3.05163  -0.00029   0.00664  -0.01393  -0.00729  -3.05892
   D69       -0.85345  -0.00010   0.00579  -0.00944  -0.00366  -0.85711
   D70        1.16958  -0.00032   0.00554  -0.01620  -0.01066   1.15892
   D71        1.24202   0.00023  -0.00167  -0.01381  -0.01548   1.22655
   D72       -0.88951   0.00003  -0.00158  -0.01641  -0.01799  -0.90750
   D73       -2.91291  -0.00009  -0.00123  -0.01897  -0.02020  -2.93311
   D74       -2.95191   0.00014  -0.00169  -0.01144  -0.01312  -2.96504
   D75        1.19974  -0.00006  -0.00159  -0.01404  -0.01564   1.18410
   D76       -0.82366  -0.00018  -0.00124  -0.01660  -0.01785  -0.84151
   D77       -0.86053  -0.00010  -0.00206  -0.02046  -0.02251  -0.88304
   D78       -2.99206  -0.00030  -0.00196  -0.02306  -0.02503  -3.01709
   D79        1.26772  -0.00042  -0.00161  -0.02562  -0.02723   1.24049
   D80       -1.23160   0.00037  -0.00343   0.00488   0.00145  -1.23014
   D81        0.91824   0.00035  -0.00283   0.00693   0.00409   0.92234
   D82        2.96569   0.00029  -0.00232   0.00788   0.00555   2.97124
   D83        2.83092  -0.00034  -0.00228  -0.00226  -0.00453   2.82639
   D84       -1.30242  -0.00035  -0.00168  -0.00021  -0.00189  -1.30432
   D85        0.74502  -0.00041  -0.00118   0.00074  -0.00044   0.74458
   D86        0.81120   0.00014  -0.00294   0.00293   0.00000   0.81120
   D87        2.96104   0.00012  -0.00234   0.00498   0.00264   2.96368
   D88       -1.27470   0.00006  -0.00184   0.00593   0.00409  -1.27060
   D89        1.41445   0.00034   0.00048   0.00667   0.00715   1.42160
   D90       -2.74345   0.00013   0.00045   0.00369   0.00415  -2.73930
   D91       -0.67644   0.00014   0.00054   0.00389   0.00443  -0.67201
   D92       -0.70814   0.00016   0.00031   0.00419   0.00450  -0.70364
   D93        1.41714  -0.00005   0.00028   0.00122   0.00150   1.41864
   D94       -2.79904  -0.00004   0.00037   0.00142   0.00178  -2.79726
   D95       -2.73618   0.00017   0.00043   0.00317   0.00360  -2.73257
   D96       -0.61089  -0.00004   0.00040   0.00020   0.00060  -0.61029
   D97        1.45612  -0.00003   0.00048   0.00040   0.00088   1.45700
   D98       -1.16187  -0.00016  -0.00146  -0.01588  -0.01734  -1.17920
   D99        1.99762  -0.00013  -0.00266  -0.01878  -0.02144   1.97618
   D100       2.96536  -0.00013  -0.00229  -0.01915  -0.02144   2.94391
   D101      -0.15834  -0.00010  -0.00350  -0.02205  -0.02555  -0.18389
   D102       0.91146   0.00004  -0.00271  -0.01820  -0.02090   0.89056
   D103      -2.21223   0.00007  -0.00392  -0.02110  -0.02501  -2.23724
   D104      -0.98221  -0.00009   0.00151   0.00049   0.00199  -0.98022
   D105      -3.07584  -0.00010   0.00170   0.00261   0.00431  -3.07154
   D106       1.11371  -0.00005   0.00193   0.00462   0.00654   1.12026
   D107      -3.09230   0.00001   0.00146   0.00327   0.00473  -3.08757
   D108       1.09725   0.00000   0.00165   0.00539   0.00704   1.10430
   D109      -0.99638   0.00005   0.00188   0.00740   0.00928  -0.98710
   D110       1.11208   0.00008   0.00151   0.00374   0.00525   1.11732
   D111      -0.98155   0.00007   0.00170   0.00586   0.00756  -0.97399
   D112      -3.07518   0.00012   0.00193   0.00786   0.00980  -3.06538
   D113       1.10326   0.00001  -0.00168  -0.00989  -0.01158   1.09168
   D114      -3.08853   0.00001  -0.00174  -0.01020  -0.01194  -3.10047
   D115      -0.99935   0.00001  -0.00179  -0.01049  -0.01229  -1.01164
   D116      -3.05171  -0.00001  -0.00164  -0.01129  -0.01293  -3.06464
   D117      -0.96031  -0.00001  -0.00170  -0.01159  -0.01329  -0.97361
   D118       1.12887  -0.00001  -0.00175  -0.01189  -0.01364   1.11523
   D119      -0.97015  -0.00003  -0.00176  -0.01119  -0.01294  -0.98309
   D120       1.12125  -0.00003  -0.00182  -0.01149  -0.01331   1.10794
   D121      -3.07276  -0.00002  -0.00187  -0.01178  -0.01365  -3.08641
   D122      -3.12595   0.00003  -0.00061  -0.00026  -0.00085  -3.12681
   D123       0.02056  -0.00001   0.00026   0.00167   0.00194   0.02249
   D124      -0.00208   0.00000   0.00059   0.00263   0.00323   0.00115
   D125      -3.13875  -0.00004   0.00146   0.00457   0.00602  -3.13273
   D126       3.12366  -0.00001   0.00048   0.00099   0.00148   3.12514
   D127      -0.02291  -0.00002   0.00044   0.00009   0.00054  -0.02238
   D128      -0.00020   0.00002  -0.00070  -0.00185  -0.00256  -0.00275
   D129       3.13642   0.00002  -0.00075  -0.00275  -0.00350   3.13292
   D130       2.15088  -0.00001  -0.00303  -0.01034  -0.01338   2.13750
   D131       0.05678   0.00001  -0.00279  -0.00805  -0.01084   0.04594
   D132      -2.03154   0.00007  -0.00306  -0.00831  -0.01137  -2.04291
   D133       0.11321  -0.00010  -0.00328  -0.01339  -0.01668   0.09653
   D134      -1.98089  -0.00009  -0.00304  -0.01109  -0.01414  -1.99503
   D135       2.21398  -0.00003  -0.00330  -0.01135  -0.01467   2.19931
   D136      -2.01368  -0.00020  -0.00327  -0.01454  -0.01781  -2.03149
   D137       2.17541  -0.00018  -0.00303  -0.01225  -0.01528   2.16013
   D138       0.08709  -0.00013  -0.00330  -0.01251  -0.01580   0.07129
   D139      -2.15968  -0.00017   0.00270   0.00788   0.01059  -2.14909
   D140       2.07468  -0.00019   0.00235   0.00599   0.00835   2.08303
   D141      -0.09215  -0.00011   0.00239   0.00721   0.00960  -0.08255
   D142      -0.15837   0.00012   0.00304   0.01329   0.01634  -0.14204
   D143      -2.20720   0.00010   0.00269   0.01140   0.01410  -2.19310
   D144       1.90916   0.00018   0.00273   0.01263   0.01535   1.92451
   D145       1.97384   0.00021   0.00301   0.01515   0.01815   1.99199
   D146      -0.07499   0.00019   0.00266   0.01326   0.01592  -0.05907
   D147      -2.24182   0.00027   0.00269   0.01449   0.01717  -2.22465
   D148       3.10708   0.00000   0.00013   0.00098   0.00110   3.10818
   D149      -0.01550   0.00002   0.00027   0.00296   0.00323  -0.01227
   D150       0.00846  -0.00001   0.00021   0.00061   0.00082   0.00929
   D151      -3.11411   0.00000   0.00036   0.00259   0.00295  -3.11116
   D152      -3.10670  -0.00001  -0.00023  -0.00125  -0.00148  -3.10818
   D153       0.01427   0.00004  -0.00016   0.00136   0.00120   0.01547
   D154      -0.00870   0.00002  -0.00033  -0.00096  -0.00128  -0.00998
   D155       3.11227   0.00007  -0.00026   0.00166   0.00140   3.11367
   D156      -0.03288   0.00009   0.00250   0.00947   0.01196  -0.02092
   D157       2.01978   0.00018   0.00217   0.00940   0.01156   2.03134
   D158      -2.09912   0.00004   0.00220   0.00767   0.00987  -2.08925
   D159       2.05176   0.00020   0.00214   0.00790   0.01004   2.06180
   D160      -2.17876   0.00029   0.00181   0.00783   0.00964  -2.16913
   D161      -0.01447   0.00015   0.00184   0.00610   0.00794  -0.00653
   D162      -2.12119  -0.00009   0.00270   0.00695   0.00966  -2.11154
   D163      -0.06853   0.00000   0.00237   0.00688   0.00926  -0.05927
   D164       2.09576  -0.00014   0.00240   0.00515   0.00756   2.10332
   D165       0.00296  -0.00003  -0.00010  -0.00168  -0.00177   0.00119
   D166      -3.13477  -0.00005   0.00024  -0.00118  -0.00094  -3.13572
   D167       3.13964   0.00001  -0.00096  -0.00361  -0.00458   3.13506
   D168       0.00190  -0.00001  -0.00063  -0.00312  -0.00375  -0.00185
   D169       0.00159  -0.00003   0.00032   0.00011   0.00042   0.00201
   D170       3.13936   0.00000   0.00022   0.00096   0.00118   3.14053
   D171      -3.13504  -0.00002   0.00036   0.00101   0.00137  -3.13367
   D172       0.00273   0.00000   0.00026   0.00186   0.00212   0.00485
   D173       0.00352   0.00000   0.00012   0.00096   0.00108   0.00461
   D174      -3.13858   0.00001   0.00006   0.00102   0.00109  -3.13750
   D175       3.12599  -0.00002  -0.00002  -0.00103  -0.00105   3.12493
   D176      -0.01612  -0.00001  -0.00008  -0.00097  -0.00105  -0.01717
   D177      -0.00306  -0.00001   0.00010  -0.00028  -0.00018  -0.00324
   D178       3.13718  -0.00001   0.00022   0.00087   0.00110   3.13827
   D179      -3.12395  -0.00007   0.00003  -0.00288  -0.00285  -3.12680
   D180       0.01629  -0.00006   0.00015  -0.00173  -0.00157   0.01472
   D181      -0.00156   0.00003  -0.00029  -0.00009  -0.00038  -0.00194
   D182      -3.13894  -0.00003   0.00006  -0.00120  -0.00114  -3.14008
   D183       3.13617   0.00005  -0.00063  -0.00058  -0.00122   3.13495
   D184      -0.00121  -0.00001  -0.00028  -0.00170  -0.00198  -0.00319
   D185      -0.00071   0.00000   0.00019   0.00087   0.00106   0.00034
   D186       3.13666   0.00006  -0.00017   0.00198   0.00182   3.13848
   D187      -3.13847  -0.00002   0.00028   0.00002   0.00030  -3.13817
   D188      -0.00110   0.00003  -0.00007   0.00113   0.00106  -0.00004
   D189       3.07752   0.00004  -0.00064  -0.00450  -0.00514   3.07238
   D190      -0.01516   0.00001  -0.00034  -0.00215  -0.00250  -0.01766
   D191      -0.06355   0.00003  -0.00058  -0.00456  -0.00514  -0.06870
   D192       3.12695   0.00000  -0.00029  -0.00221  -0.00250   3.12445
   D193      -3.07778  -0.00003   0.00053   0.00417   0.00470  -3.07308
   D194       0.01493  -0.00001   0.00023   0.00182   0.00206   0.01699
   D195       0.06516  -0.00004   0.00041   0.00301   0.00342   0.06859
   D196      -3.12530  -0.00001   0.00012   0.00066   0.00078  -3.12453
         Item               Value     Threshold  Converged?
 Maximum Force            0.002288     0.000450     NO 
 RMS     Force            0.000419     0.000300     NO 
 Maximum Displacement     0.547784     0.001800     NO 
 RMS     Displacement     0.104580     0.001200     NO 
 Predicted change in Energy=-4.580809D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.375876   -1.062678    0.202132
      2         15           0        0.157108   -1.763520    2.773864
      3          8           0        0.467818   -1.314763    1.250257
      4          8           0        3.651903   -0.389250   -1.189963
      5          8           0        6.855353   -0.407622   -2.417813
      6          8           0       -4.305671   -2.117208    0.053063
      7          8           0       -3.063426   -0.705529    1.545838
      8          8           0       -1.256968   -2.465781    2.669808
      9          8           0        1.186215   -2.948295    3.004597
     10          8           0        3.535211   -0.011096    1.041697
     11          8           0        0.268027   -0.683105    3.740875
     12          7           0       -1.982630   -1.403305   -0.581178
     13          7           0        1.834206    0.768791   -0.409806
     14          7           0       -5.477655    3.671616   -2.584081
     15          6           0       -0.202272   -0.174633    0.764694
     16          6           0        0.829724    0.992362    0.605973
     17          6           0       -0.856434   -0.510894   -0.596714
     18          6           0       -1.873961   -2.567951   -1.430146
     19          6           0        0.063426    2.309543    0.378278
     20          6           0       -0.903746   -3.659907   -0.947309
     21          6           0        0.916141    3.500027    0.645061
     22          6           0        4.981761   -0.887341   -0.988878
     23          6           0       -3.955163    0.286253   -0.583922
     24          6           0       -1.558963   -4.537603    0.097137
     25          6           0       -0.468251   -4.490849   -2.136455
     26          6           0        5.169289   -2.064615   -1.952449
     27          6           0        3.007273    0.113324   -0.073509
     28          6           0        6.005805    0.170267   -1.426652
     29          6           0        6.375511   -1.699634   -2.807076
     30          6           0        1.344417    3.777727    1.949096
     31          6           0        1.283657    4.359750   -0.396643
     32          6           0       -4.889627    0.155875   -1.624107
     33          6           0       -3.577758    1.583656   -0.206689
     34          6           0        2.128315    4.901248    2.205634
     35          6           0        2.066140    5.483540   -0.136197
     36          6           0       -5.420007    1.256085   -2.271285
     37          6           0       -4.087264    2.705692   -0.832478
     38          6           0        2.489430    5.756288    1.164454
     39          6           0       -5.020965    2.568214   -1.896373
     40          1           0       -0.977618    0.157272    1.518790
     41          1           0        1.377145    1.090636    1.598104
     42          1           0       -0.055094   -0.957235   -1.253870
     43          1           0       -1.184167    0.472868   -1.049087
     44          1           0       -2.899761   -3.031788   -1.533395
     45          1           0       -1.546447   -2.231518   -2.458140
     46          1           0       -0.350120    2.356807   -0.664789
     47          1           0       -0.807116    2.322606    1.090404
     48          1           0        0.007964   -3.173960   -0.495618
     49          1           0        1.508600    0.631924   -1.340699
     50          1           0        5.127103   -1.187335    0.080884
     51          1           0       -1.933592   -3.923794    0.953832
     52          1           0       -0.822958   -5.278887    0.491490
     53          1           0       -2.420846   -5.095368   -0.341554
     54          1           0        0.086536   -3.864573   -2.875641
     55          1           0        0.203614   -5.315542   -1.796900
     56          1           0       -1.352336   -4.943743   -2.646468
     57          1           0        4.255978   -2.196531   -2.584072
     58          1           0        5.342814   -3.009331   -1.383424
     59          1           0        6.665704    0.487496   -0.579908
     60          1           0        5.500286    1.059239   -1.883884
     61          1           0        7.228719   -2.410376   -2.658401
     62          1           0        6.116665   -1.641277   -3.895654
     63          1           0        1.066113    3.101072    2.772681
     64          1           0        0.959420    4.146292   -1.425734
     65          1           0       -5.222023   -0.857810   -1.916526
     66          1           0       -2.863081    1.707774    0.628638
     67          1           0        2.465286    5.109288    3.231940
     68          1           0        2.351838    6.153916   -0.959742
     69          1           0       -6.152960    1.112059   -3.079257
     70          1           0       -3.767786    3.706185   -0.504373
     71          1           0        3.109063    6.641435    1.368178
     72          1           0       -2.029380   -1.931268    2.881407
     73          1           0        1.902694   -2.747844    3.606512
     74          1           0       -5.358270    4.561222   -2.161394
     75          1           0       -6.278626    3.558691   -3.158475
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0909613      0.0616356      0.0490493
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2706.0017956230 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.685183892315     A.U. after   14 cycles
             Convg  =    0.6242D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001073164    0.001462028    0.002500623
      2       15          -0.001797416   -0.002630880   -0.002188978
      3        8           0.002050651    0.000607809    0.001722386
      4        8           0.000367893   -0.000512411   -0.000794426
      5        8          -0.000117060    0.000016999   -0.000442035
      6        8          -0.000994412   -0.000230785   -0.000416851
      7        8           0.000809694   -0.000525121   -0.001516316
      8        8           0.000116236    0.000329226    0.000520463
      9        8          -0.000164735    0.000706424    0.000039675
     10        8           0.000404733   -0.000067489    0.001287141
     11        8           0.000860144   -0.000537781    0.000163149
     12        7          -0.000321501   -0.000030351    0.000083803
     13        7           0.001206092    0.000386190    0.001260914
     14        7           0.000569832    0.000523174    0.001121816
     15        6          -0.001512363   -0.000051631    0.001036529
     16        6          -0.000851740    0.000627194   -0.000397886
     17        6          -0.000322447    0.000126666   -0.000756568
     18        6           0.000206727    0.000393471   -0.000237805
     19        6           0.000060485   -0.000457829   -0.000098793
     20        6           0.000209406   -0.000230306    0.000348039
     21        6           0.000058962   -0.000175000   -0.000981134
     22        6          -0.001013473    0.001049965   -0.000974452
     23        6           0.000437277   -0.001341375   -0.000813206
     24        6          -0.000239389   -0.000209024    0.000004133
     25        6          -0.000168762    0.000247338   -0.000033887
     26        6          -0.000042447   -0.000530131    0.000257768
     27        6           0.000386040   -0.000909887    0.000761704
     28        6           0.000451586    0.000092026    0.000012071
     29        6          -0.000297716   -0.000030945    0.000118976
     30        6          -0.000167077    0.000010989    0.000316088
     31        6           0.000451567    0.000636867    0.000418750
     32        6          -0.000142102   -0.000075481    0.000169191
     33        6           0.000127397   -0.000081252    0.000199211
     34        6           0.000166519    0.000289907    0.000017839
     35        6          -0.000223900   -0.000158652    0.000323669
     36        6          -0.000098647   -0.000404880    0.000054743
     37        6           0.000292796   -0.000040339   -0.000201125
     38        6           0.000141340   -0.000044143   -0.000342144
     39        6          -0.000158472   -0.000330653   -0.000523360
     40        1          -0.000337732    0.000673624   -0.000224501
     41        1           0.000025852    0.000313660   -0.000500622
     42        1          -0.000046120   -0.000181275    0.000114485
     43        1           0.000229403    0.000009201   -0.000280041
     44        1           0.000018634   -0.000274717    0.000050742
     45        1           0.000159337    0.000012765    0.000138080
     46        1          -0.000603622    0.000292506    0.000467447
     47        1          -0.000131219   -0.000017801   -0.000110497
     48        1           0.000113971    0.000185959   -0.000008653
     49        1           0.000314914   -0.000525712   -0.000063875
     50        1          -0.000620374    0.000803871    0.000612310
     51        1           0.000070639    0.000290241   -0.000582881
     52        1          -0.000134812    0.000039530   -0.000027311
     53        1           0.000421177    0.000048787   -0.000076779
     54        1          -0.000034526   -0.000079286   -0.000031292
     55        1          -0.000045197    0.000121263   -0.000016034
     56        1           0.000082569   -0.000009170   -0.000049971
     57        1           0.000356674    0.000567458   -0.000147045
     58        1          -0.000013334   -0.000017681   -0.000137985
     59        1          -0.000037039   -0.000018822   -0.000284167
     60        1          -0.000342130   -0.000381851    0.000104481
     61        1          -0.000036663    0.000125143   -0.000345502
     62        1          -0.000186885   -0.000071472    0.000169275
     63        1           0.000004826   -0.000206763    0.000073749
     64        1           0.000086553   -0.000008065    0.000012375
     65        1           0.000072600   -0.000050719   -0.000054861
     66        1           0.000201009   -0.000061881   -0.000007425
     67        1           0.000027065   -0.000032682    0.000034954
     68        1          -0.000062145   -0.000033562   -0.000060714
     69        1          -0.000106200   -0.000033605    0.000021812
     70        1           0.000052841    0.000001057   -0.000010783
     71        1          -0.000048235   -0.000071158   -0.000000424
     72        1          -0.000605648    0.000425590    0.000088646
     73        1          -0.000010269   -0.000196625   -0.000430843
     74        1          -0.000254057    0.000272938   -0.000292643
     75        1          -0.000396740    0.000189329   -0.000163223
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002630880 RMS     0.000561405

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004662261 RMS     0.000645092
 Search for a local minimum.
 Step number  21 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   18   20   21
 DE= -4.88D-04 DEPred=-4.58D-04 R= 1.07D+00
 SS=  1.41D+00  RLast= 4.66D-01 DXNew= 1.7449D+00 1.3970D+00
 Trust test= 1.07D+00 RLast= 4.66D-01 DXMaxT set to 1.40D+00
     Eigenvalues ---    0.00137   0.00176   0.00239   0.00312   0.00377
     Eigenvalues ---    0.00381   0.00428   0.00594   0.00653   0.00750
     Eigenvalues ---    0.00780   0.00871   0.01026   0.01107   0.01398
     Eigenvalues ---    0.01513   0.01554   0.01559   0.01588   0.01852
     Eigenvalues ---    0.01974   0.01996   0.02082   0.02137   0.02154
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02159   0.02160   0.02167   0.02336
     Eigenvalues ---    0.02684   0.02967   0.03046   0.03378   0.03486
     Eigenvalues ---    0.03807   0.03869   0.04092   0.04179   0.04363
     Eigenvalues ---    0.04617   0.04769   0.04903   0.05034   0.05189
     Eigenvalues ---    0.05216   0.05320   0.05423   0.05456   0.05568
     Eigenvalues ---    0.05578   0.05659   0.05687   0.05730   0.05768
     Eigenvalues ---    0.05793   0.05928   0.06192   0.06418   0.06608
     Eigenvalues ---    0.07026   0.07262   0.08487   0.08515   0.09247
     Eigenvalues ---    0.09792   0.09947   0.10114   0.10569   0.11019
     Eigenvalues ---    0.11384   0.11588   0.11864   0.12201   0.12774
     Eigenvalues ---    0.13421   0.13621   0.13843   0.14087   0.14549
     Eigenvalues ---    0.14814   0.15804   0.15840   0.15951   0.15985
     Eigenvalues ---    0.15989   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16008   0.16019   0.16034   0.16046
     Eigenvalues ---    0.16163   0.16216   0.16612   0.17055   0.18124
     Eigenvalues ---    0.19382   0.19585   0.20510   0.20769   0.20834
     Eigenvalues ---    0.21414   0.21999   0.22000   0.22001   0.22229
     Eigenvalues ---    0.22458   0.22754   0.22865   0.23046   0.23459
     Eigenvalues ---    0.23575   0.24836   0.24914   0.24964   0.24981
     Eigenvalues ---    0.25047   0.25444   0.25730   0.27572   0.28277
     Eigenvalues ---    0.28762   0.29190   0.29260   0.29473   0.29536
     Eigenvalues ---    0.29992   0.30849   0.31121   0.31758   0.32017
     Eigenvalues ---    0.33730   0.33871   0.33880   0.34034   0.34078
     Eigenvalues ---    0.34090   0.34122   0.34159   0.34178   0.34211
     Eigenvalues ---    0.34215   0.34220   0.34234   0.34237   0.34257
     Eigenvalues ---    0.34327   0.34372   0.34393   0.34423   0.34500
     Eigenvalues ---    0.34587   0.34694   0.35088   0.35160   0.35175
     Eigenvalues ---    0.35185   0.35207   0.35252   0.35257   0.35271
     Eigenvalues ---    0.35278   0.35960   0.36295   0.37092   0.38607
     Eigenvalues ---    0.39226   0.41239   0.42068   0.42123   0.42361
     Eigenvalues ---    0.43725   0.44412   0.44917   0.45483   0.45752
     Eigenvalues ---    0.45993   0.46418   0.46448   0.46474   0.46476
     Eigenvalues ---    0.46484   0.46489   0.46683   0.46994   0.47776
     Eigenvalues ---    0.48208   0.49010   0.49394   0.50989   0.51341
     Eigenvalues ---    0.57900   0.62532   0.69116   0.75382   0.89599
     Eigenvalues ---    0.91165   0.94738   0.99110   1.497791000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19
 RFO step:  Lambda=-2.31031422D-04.
 DIIS coeffs:      1.05412      0.14353     -0.19765
 Iteration  1 RMS(Cart)=  0.08413005 RMS(Int)=  0.00231452
 Iteration  2 RMS(Cart)=  0.00383080 RMS(Int)=  0.00005697
 Iteration  3 RMS(Cart)=  0.00001133 RMS(Int)=  0.00005667
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005667
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.67166  -0.00087   0.00008  -0.00149  -0.00141   2.67025
    R2        2.69293  -0.00167   0.00129   0.00309   0.00437   2.69730
    R3        3.08826   0.00130  -0.00127   0.00203   0.00076   3.08903
    R4        3.14687   0.00163  -0.00147   0.00093  -0.00054   3.14633
    R5        3.05838  -0.00253   0.00220  -0.00161   0.00059   3.05897
    R6        2.99008  -0.00020  -0.00068  -0.00180  -0.00249   2.98759
    R7        2.99746   0.00055  -0.00014   0.00141   0.00127   2.99873
    R8        2.74805   0.00021   0.00013   0.00135   0.00148   2.74953
    R9        2.66223  -0.00136   0.00023  -0.00406  -0.00383   2.65840
   R10        2.71033   0.00250  -0.00037   0.00247   0.00210   2.71243
   R11        2.61480   0.00244  -0.00038   0.00100   0.00061   2.61541
   R12        2.69780   0.00029  -0.00030   0.00107   0.00083   2.69864
   R13        2.70638  -0.00015  -0.00020  -0.00038  -0.00047   2.70591
   R14        1.81954  -0.00063   0.00039  -0.00003   0.00037   1.81991
   R15        1.80844  -0.00021   0.00009  -0.00027  -0.00017   1.80827
   R16        2.34348   0.00078  -0.00003   0.00054   0.00051   2.34399
   R17        2.71553   0.00142   0.00040  -0.00079  -0.00039   2.71514
   R18        2.73126   0.00083   0.00048   0.00139   0.00187   2.73314
   R19        2.73245  -0.00158  -0.00022  -0.00268  -0.00290   2.72955
   R20        2.61768   0.00066  -0.00071   0.00113   0.00042   2.61810
   R21        1.88150   0.00023  -0.00011   0.00046   0.00035   1.88185
   R22        2.60412  -0.00113  -0.00033  -0.00210  -0.00243   2.60169
   R23        1.87485  -0.00029   0.00004  -0.00060  -0.00056   1.87429
   R24        1.87477  -0.00030   0.00003  -0.00066  -0.00064   1.87413
   R25        2.95915  -0.00049  -0.00002  -0.00248  -0.00250   2.95665
   R26        2.92415   0.00202  -0.00059  -0.00169  -0.00227   2.92188
   R27        2.13797  -0.00054   0.00023  -0.00147  -0.00123   2.13673
   R28        2.91166  -0.00011  -0.00041   0.00156   0.00116   2.91282
   R29        2.14935  -0.00037   0.00015  -0.00039  -0.00024   2.14911
   R30        2.13231  -0.00013   0.00009   0.00054   0.00064   2.13295
   R31        2.13785   0.00011  -0.00009  -0.00080  -0.00089   2.13696
   R32        2.90724   0.00013   0.00015  -0.00100  -0.00085   2.90639
   R33        2.13637  -0.00006  -0.00002  -0.00033  -0.00034   2.13603
   R34        2.13566  -0.00016   0.00014  -0.00012   0.00003   2.13569
   R35        2.81280  -0.00048   0.00013   0.00076   0.00089   2.81369
   R36        2.12226  -0.00076   0.00010  -0.00298  -0.00289   2.11937
   R37        2.12553  -0.00017  -0.00022  -0.00165  -0.00187   2.12366
   R38        2.86000  -0.00031   0.00033   0.00045   0.00078   2.86079
   R39        2.86229   0.00026   0.00022   0.00002   0.00024   2.86253
   R40        2.13077  -0.00016   0.00012  -0.00012   0.00000   2.13078
   R41        2.64632   0.00031  -0.00021   0.00089   0.00068   2.64700
   R42        2.64517  -0.00071   0.00013  -0.00168  -0.00155   2.64362
   R43        2.89666   0.00026  -0.00073  -0.00013  -0.00097   2.89568
   R44        2.90234   0.00044  -0.00070   0.00007  -0.00069   2.90165
   R45        2.11743   0.00102  -0.00033   0.00235   0.00201   2.11944
   R46        2.65384  -0.00009   0.00014   0.00059   0.00073   2.65457
   R47        2.65101   0.00001   0.00003   0.00063   0.00066   2.65166
   R48        2.11365  -0.00064   0.00008  -0.00082  -0.00074   2.11291
   R49        2.11000   0.00011  -0.00005   0.00021   0.00017   2.11017
   R50        2.10973   0.00041  -0.00039  -0.00017  -0.00056   2.10916
   R51        2.10974   0.00008  -0.00008  -0.00014  -0.00022   2.10951
   R52        2.11009   0.00012  -0.00008   0.00008  -0.00001   2.11008
   R53        2.11010   0.00009  -0.00010  -0.00018  -0.00028   2.10982
   R54        2.87746   0.00046  -0.00040   0.00130   0.00091   2.87836
   R55        2.11319   0.00035  -0.00016   0.00124   0.00107   2.11426
   R56        2.10972  -0.00006  -0.00009  -0.00049  -0.00058   2.10914
   R57        2.11538  -0.00016   0.00001  -0.00047  -0.00046   2.11491
   R58        2.11690   0.00019  -0.00011   0.00087   0.00076   2.11766
   R59        2.11719   0.00015  -0.00011   0.00069   0.00058   2.11777
   R60        2.11734  -0.00021   0.00001  -0.00069  -0.00069   2.11666
   R61        2.63385  -0.00021   0.00008  -0.00014  -0.00006   2.63379
   R62        2.08180  -0.00009   0.00003  -0.00012  -0.00010   2.08170
   R63        2.63413   0.00023  -0.00011   0.00012   0.00001   2.63414
   R64        2.07846   0.00003  -0.00008  -0.00028  -0.00036   2.07810
   R65        2.61207  -0.00005  -0.00013  -0.00043  -0.00056   2.61151
   R66        2.09031   0.00001  -0.00014  -0.00051  -0.00066   2.08965
   R67        2.61177  -0.00015  -0.00005  -0.00044  -0.00049   2.61128
   R68        2.09064  -0.00016   0.00000  -0.00051  -0.00051   2.09013
   R69        2.63585   0.00017  -0.00009  -0.00005  -0.00014   2.63571
   R70        2.07881   0.00002  -0.00006  -0.00020  -0.00027   2.07854
   R71        2.63565  -0.00028   0.00014  -0.00015  -0.00001   2.63564
   R72        2.07806   0.00008  -0.00008  -0.00007  -0.00015   2.07790
   R73        2.68679  -0.00055   0.00010  -0.00009   0.00001   2.68680
   R74        2.07937  -0.00009  -0.00001  -0.00042  -0.00043   2.07894
   R75        2.68751  -0.00052   0.00002  -0.00044  -0.00042   2.68709
   R76        2.07930  -0.00003  -0.00001  -0.00017  -0.00017   2.07913
   R77        2.07778   0.00008  -0.00008  -0.00002  -0.00010   2.07768
    A1        2.01591   0.00040  -0.00059   0.00020  -0.00041   2.01550
    A2        1.93337  -0.00120   0.00086  -0.00358  -0.00273   1.93063
    A3        1.90250   0.00015   0.00067   0.00083   0.00149   1.90400
    A4        1.89365   0.00070  -0.00259  -0.00208  -0.00468   1.88896
    A5        1.89478  -0.00068   0.00100   0.00066   0.00168   1.89646
    A6        1.81229   0.00066   0.00083   0.00454   0.00536   1.81765
    A7        1.80568   0.00190   0.00531   0.01891   0.02418   1.82986
    A8        1.79209  -0.00104  -0.00185  -0.00876  -0.01053   1.78156
    A9        1.98818  -0.00037  -0.00429  -0.01444  -0.01890   1.96928
   A10        1.83162  -0.00074  -0.00308  -0.01569  -0.01863   1.81299
   A11        2.02823  -0.00069   0.00308   0.00865   0.01180   2.04003
   A12        1.99185   0.00094   0.00074   0.00995   0.01059   2.00244
   A13        2.04604   0.00105   0.00238  -0.00083   0.00155   2.04759
   A14        2.03195   0.00449  -0.00101   0.00538   0.00437   2.03632
   A15        1.93318  -0.00003  -0.00001   0.00038   0.00018   1.93336
   A16        2.04440  -0.00031   0.00065   0.00090   0.00155   2.04594
   A17        2.00510  -0.00008   0.00044   0.00121   0.00166   2.00676
   A18        2.14586   0.00236  -0.00199   0.00278   0.00076   2.14661
   A19        2.11017  -0.00182   0.00143  -0.00137   0.00003   2.11019
   A20        2.02100  -0.00061   0.00102  -0.00108  -0.00008   2.02092
   A21        2.08393  -0.00045  -0.00045   0.00161   0.00110   2.08503
   A22        2.03855  -0.00004  -0.00043   0.00150   0.00101   2.03956
   A23        2.02515   0.00056  -0.00144   0.00459   0.00310   2.02825
   A24        2.05496   0.00000  -0.00017   0.00595   0.00560   2.06056
   A25        2.05484   0.00000  -0.00014   0.00600   0.00568   2.06052
   A26        2.03296   0.00023  -0.00034   0.00652   0.00596   2.03892
   A27        1.90138  -0.00205   0.00129  -0.00367  -0.00238   1.89900
   A28        1.90546   0.00201  -0.00057   0.00351   0.00294   1.90840
   A29        1.91098  -0.00009   0.00063   0.00021   0.00083   1.91181
   A30        1.92984  -0.00063  -0.00182   0.00004  -0.00179   1.92806
   A31        1.87610   0.00035  -0.00015  -0.00061  -0.00076   1.87534
   A32        1.93955   0.00031   0.00068   0.00035   0.00102   1.94058
   A33        1.99742   0.00021  -0.00099  -0.00063  -0.00162   1.99580
   A34        1.95397  -0.00015  -0.00064  -0.00167  -0.00231   1.95166
   A35        1.86690  -0.00024   0.00133   0.00059   0.00192   1.86881
   A36        1.90108  -0.00003   0.00096   0.00036   0.00132   1.90239
   A37        1.86834  -0.00011   0.00060   0.00011   0.00071   1.86905
   A38        1.86964   0.00032  -0.00125   0.00149   0.00024   1.86987
   A39        2.04514   0.00466  -0.00032   0.00023  -0.00009   2.04505
   A40        1.89359  -0.00097   0.00013   0.00298   0.00311   1.89670
   A41        1.89370  -0.00186   0.00084  -0.00341  -0.00257   1.89113
   A42        1.87353  -0.00167   0.00009   0.00021   0.00029   1.87382
   A43        1.86013  -0.00080  -0.00077  -0.00041  -0.00119   1.85893
   A44        1.89318   0.00047   0.00004   0.00040   0.00044   1.89362
   A45        2.02084   0.00176   0.00023   0.00273   0.00296   2.02380
   A46        1.89234  -0.00047   0.00047  -0.00041   0.00006   1.89240
   A47        1.89252  -0.00081  -0.00040  -0.00279  -0.00320   1.88933
   A48        1.88565  -0.00046  -0.00055  -0.00120  -0.00175   1.88391
   A49        1.89021  -0.00024   0.00015   0.00183   0.00198   1.89219
   A50        1.87761   0.00015   0.00010  -0.00033  -0.00023   1.87738
   A51        1.95231   0.00075  -0.00174  -0.00183  -0.00358   1.94874
   A52        1.93518  -0.00047   0.00143  -0.00049   0.00094   1.93612
   A53        1.87684  -0.00005  -0.00038   0.00155   0.00116   1.87800
   A54        1.92172  -0.00028   0.00081  -0.00110  -0.00029   1.92143
   A55        1.89718  -0.00016  -0.00019   0.00160   0.00139   1.89858
   A56        1.87815   0.00020   0.00009   0.00049   0.00058   1.87873
   A57        1.93391   0.00010   0.00009   0.00137   0.00145   1.93536
   A58        1.90108   0.00016  -0.00002  -0.00044  -0.00046   1.90062
   A59        1.90684  -0.00001   0.00013   0.00290   0.00302   1.90986
   A60        1.92637  -0.00038  -0.00019  -0.00246  -0.00265   1.92371
   A61        1.90026   0.00018  -0.00004  -0.00035  -0.00040   1.89986
   A62        1.89489  -0.00004   0.00004  -0.00100  -0.00096   1.89393
   A63        2.09522   0.00030  -0.00082  -0.00166  -0.00248   2.09274
   A64        2.10396  -0.00041   0.00068   0.00064   0.00131   2.10527
   A65        2.08393   0.00011   0.00017   0.00100   0.00116   2.08509
   A66        1.86714  -0.00003   0.00036   0.00005   0.00053   1.86768
   A67        1.91678  -0.00021   0.00005  -0.00245  -0.00229   1.91449
   A68        1.92528   0.00042  -0.00055   0.00119   0.00057   1.92585
   A69        1.84224  -0.00016   0.00051   0.00109   0.00121   1.84346
   A70        1.95914  -0.00013  -0.00014  -0.00046  -0.00049   1.95865
   A71        1.94981   0.00007  -0.00016   0.00047   0.00043   1.95024
   A72        2.10122   0.00019  -0.00038   0.00007  -0.00032   2.10090
   A73        2.12779  -0.00005   0.00038   0.00016   0.00053   2.12832
   A74        2.05335  -0.00015   0.00000  -0.00055  -0.00055   2.05280
   A75        1.93406   0.00007   0.00059   0.00281   0.00339   1.93746
   A76        1.92131  -0.00011   0.00008  -0.00100  -0.00092   1.92038
   A77        1.93134  -0.00001  -0.00015  -0.00015  -0.00030   1.93104
   A78        1.89083   0.00006  -0.00063  -0.00316  -0.00379   1.88705
   A79        1.89290  -0.00010   0.00036   0.00139   0.00174   1.89465
   A80        1.89229   0.00009  -0.00028   0.00004  -0.00024   1.89204
   A81        1.93365  -0.00007   0.00022  -0.00012   0.00010   1.93375
   A82        1.91712   0.00007  -0.00008  -0.00003  -0.00010   1.91701
   A83        1.93206   0.00000   0.00012   0.00021   0.00033   1.93238
   A84        1.89299   0.00001  -0.00014  -0.00001  -0.00015   1.89284
   A85        1.89500   0.00001  -0.00004  -0.00015  -0.00018   1.89482
   A86        1.89203  -0.00002  -0.00008   0.00008   0.00000   1.89202
   A87        1.83966   0.00000   0.00007   0.00185   0.00151   1.84117
   A88        1.92383   0.00018  -0.00038   0.00331   0.00305   1.92688
   A89        1.92680   0.00005  -0.00018  -0.00084  -0.00089   1.92591
   A90        1.93718   0.00000  -0.00021  -0.00015  -0.00025   1.93693
   A91        1.94526  -0.00006   0.00011  -0.00180  -0.00157   1.94369
   A92        1.89126  -0.00017   0.00056  -0.00220  -0.00170   1.88956
   A93        2.08383   0.00144  -0.00012   0.00213   0.00197   2.08581
   A94        1.95035  -0.00041  -0.00003  -0.00024  -0.00032   1.95004
   A95        2.24761  -0.00102   0.00016  -0.00105  -0.00093   2.24668
   A96        1.89223   0.00009   0.00014   0.00245   0.00227   1.89450
   A97        1.86406  -0.00021   0.00050  -0.00126  -0.00065   1.86340
   A98        1.88220  -0.00011  -0.00023  -0.00112  -0.00126   1.88094
   A99        1.95260   0.00012  -0.00028  -0.00086  -0.00107   1.95154
   A100       1.94112   0.00033  -0.00039   0.00321   0.00288   1.94400
   A101       1.92824  -0.00024   0.00029  -0.00251  -0.00225   1.92599
   A102       1.90615   0.00009   0.00005  -0.00010  -0.00025   1.90590
   A103       1.85572  -0.00001  -0.00018   0.00173   0.00160   1.85732
   A104       1.86971  -0.00014   0.00031  -0.00103  -0.00065   1.86907
   A105       1.95706   0.00015  -0.00036   0.00127   0.00095   1.95801
   A106       1.95495   0.00004   0.00008   0.00034   0.00046   1.95541
   A107       1.91548  -0.00015   0.00012  -0.00222  -0.00212   1.91336
   A108       2.09816  -0.00012  -0.00002  -0.00064  -0.00066   2.09751
   A109       2.09106   0.00019  -0.00032   0.00018  -0.00014   2.09092
   A110       2.09394  -0.00007   0.00034   0.00045   0.00079   2.09473
   A111       2.09844   0.00004  -0.00016  -0.00050  -0.00066   2.09778
   A112       2.09406  -0.00006   0.00001  -0.00067  -0.00066   2.09339
   A113       2.09067   0.00003   0.00016   0.00117   0.00132   2.09199
   A114       2.12730  -0.00002   0.00004   0.00027   0.00030   2.12760
   A115       2.07241   0.00012  -0.00007   0.00043   0.00036   2.07276
   A116       2.08329  -0.00010   0.00003  -0.00071  -0.00068   2.08260
   A117       2.12926   0.00001  -0.00004   0.00004   0.00000   2.12925
   A118       2.07212   0.00004  -0.00020  -0.00065  -0.00085   2.07127
   A119       2.08167  -0.00006   0.00025   0.00057   0.00081   2.08248
   A120       2.09712   0.00000  -0.00007  -0.00027  -0.00034   2.09678
   A121       2.09030   0.00000  -0.00002  -0.00011  -0.00014   2.09017
   A122       2.09575   0.00000   0.00009   0.00038   0.00048   2.09623
   A123       2.09702  -0.00003   0.00002   0.00008   0.00010   2.09712
   A124       2.09139   0.00003   0.00003   0.00035   0.00038   2.09177
   A125       2.09478  -0.00001  -0.00006  -0.00043  -0.00048   2.09429
   A126       2.09834   0.00000  -0.00006  -0.00010  -0.00016   2.09818
   A127       2.08887   0.00004   0.00004   0.00041   0.00045   2.08931
   A128       2.09598  -0.00004   0.00002  -0.00030  -0.00029   2.09569
   A129       2.09702  -0.00002   0.00003   0.00019   0.00022   2.09724
   A130       2.08993   0.00005  -0.00009  -0.00014  -0.00023   2.08971
   A131       2.09623  -0.00003   0.00006  -0.00006   0.00000   2.09624
   A132       2.09169  -0.00001   0.00006   0.00034   0.00039   2.09209
   A133       2.09565   0.00003   0.00001   0.00018   0.00019   2.09584
   A134       2.09584  -0.00002  -0.00007  -0.00051  -0.00058   2.09526
   A135       2.11103  -0.00008  -0.00005   0.00001  -0.00004   2.11099
   A136       2.11006  -0.00009   0.00000   0.00012   0.00012   2.11017
   A137       2.06092   0.00017   0.00002   0.00012   0.00014   2.06106
    D1       -3.13774  -0.00023  -0.00868  -0.04411  -0.05281   3.09263
    D2        0.12795   0.00053  -0.01271  -0.04734  -0.06004   0.06791
    D3       -0.90773  -0.00005  -0.01074  -0.04797  -0.05870  -0.96643
    D4        2.35796   0.00070  -0.01477  -0.05119  -0.06593   2.29202
    D5        1.10548  -0.00020  -0.01030  -0.04590  -0.05622   1.04926
    D6       -1.91201   0.00055  -0.01432  -0.04913  -0.06345  -1.97546
    D7       -0.40464   0.00023  -0.00847  -0.05918  -0.06766  -0.47230
    D8        2.69239   0.00009  -0.00857  -0.06768  -0.07626   2.61614
    D9       -2.61400   0.00008  -0.00886  -0.06044  -0.06930  -2.68330
   D10        0.48303  -0.00005  -0.00896  -0.06894  -0.07790   0.40513
   D11        1.65677  -0.00074  -0.00675  -0.06056  -0.06731   1.58947
   D12       -1.52938  -0.00088  -0.00685  -0.06906  -0.07591  -1.60529
   D13        1.34329   0.00135   0.01082   0.09032   0.10108   1.44437
   D14       -3.03743   0.00081   0.00869   0.07658   0.08505  -2.95238
   D15       -0.87460   0.00105   0.00560   0.07463   0.08051  -0.79409
   D16       -1.68755  -0.00062   0.02215   0.06904   0.09088  -1.59668
   D17        2.72280   0.00009   0.02315   0.07711   0.10035   2.82315
   D18        0.50488  -0.00006   0.02245   0.07072   0.09340   0.59828
   D19        1.91415  -0.00093  -0.01840  -0.05535  -0.07385   1.84030
   D20       -2.48626   0.00052  -0.01430  -0.04301  -0.05725  -2.54351
   D21       -0.24623  -0.00029  -0.01216  -0.03715  -0.04926  -0.29549
   D22        1.91028  -0.00193  -0.00382  -0.02814  -0.03195   1.87833
   D23       -2.26383  -0.00273  -0.00560  -0.02820  -0.03380  -2.29764
   D24       -0.13690  -0.00112  -0.00473  -0.02541  -0.03015  -0.16704
   D25        2.55478   0.00019  -0.00346  -0.01038  -0.01367   2.54111
   D26       -1.73726  -0.00011  -0.00265  -0.01028  -0.01310  -1.75036
   D27        0.41927   0.00012  -0.00318  -0.01056  -0.01374   0.40553
   D28       -0.12594  -0.00004  -0.00157  -0.01083  -0.01242  -0.13836
   D29        2.96396   0.00011  -0.00131   0.00480   0.00350   2.96746
   D30        0.13452  -0.00001  -0.00236  -0.02148  -0.02386   0.11066
   D31        2.24140   0.00007  -0.00234  -0.02188  -0.02426   2.21715
   D32       -1.96902  -0.00039  -0.00185  -0.02607  -0.02789  -1.99691
   D33       -0.07136   0.00006  -0.00081  -0.00701  -0.00781  -0.07917
   D34       -2.18642  -0.00017  -0.00031  -0.00947  -0.00975  -2.19618
   D35        2.04945   0.00008  -0.00050  -0.00727  -0.00779   2.04166
   D36        1.07519   0.00074   0.00408   0.01067   0.01477   1.08996
   D37       -3.08433   0.00105   0.00408   0.01352   0.01762  -3.06671
   D38       -1.03079   0.00004   0.00466   0.01376   0.01844  -1.01235
   D39       -2.18463  -0.00007   0.00798   0.01370   0.02166  -2.16297
   D40       -0.06098   0.00024   0.00797   0.01656   0.02451  -0.03646
   D41        1.99257  -0.00077   0.00856   0.01679   0.02533   2.01790
   D42       -1.98613  -0.00002  -0.00102  -0.00401  -0.00501  -1.99114
   D43        0.13554   0.00023  -0.00122  -0.00402  -0.00521   0.13033
   D44        2.16928  -0.00029  -0.00106  -0.00613  -0.00717   2.16211
   D45        1.27108   0.00048  -0.00450  -0.00728  -0.01180   1.25928
   D46       -2.89043   0.00072  -0.00469  -0.00729  -0.01200  -2.90243
   D47       -0.85669   0.00020  -0.00454  -0.00940  -0.01396  -0.87065
   D48       -1.54270  -0.00003  -0.00057  -0.01426  -0.01483  -1.55752
   D49        2.56645  -0.00004  -0.00056  -0.01285  -0.01341   2.55304
   D50        0.52346  -0.00021   0.00049  -0.01409  -0.01360   0.50987
   D51        1.04223   0.00028  -0.00560   0.00159  -0.00401   1.03823
   D52       -1.13180   0.00027  -0.00559   0.00300  -0.00259  -1.13439
   D53        3.10839   0.00010  -0.00454   0.00176  -0.00278   3.10562
   D54        2.80852   0.00007  -0.00190   0.01404   0.01217   2.82069
   D55       -0.39085   0.00033  -0.00161   0.03163   0.03003  -0.36081
   D56        0.21947  -0.00005   0.00281  -0.00075   0.00205   0.22152
   D57       -2.97990   0.00021   0.00310   0.01684   0.01992  -2.95998
   D58        2.88524   0.00020  -0.00028   0.01613   0.01590   2.90114
   D59       -0.30936   0.00030  -0.00078   0.02174   0.02101  -0.28835
   D60        0.30662  -0.00029   0.00101  -0.01957  -0.01861   0.28801
   D61       -2.88798  -0.00018   0.00051  -0.01396  -0.01349  -2.90147
   D62        1.15507   0.00049   0.00608  -0.00161   0.00446   1.15953
   D63       -2.92630   0.00042   0.00526  -0.00403   0.00123  -2.92507
   D64       -0.91027   0.00073   0.00459  -0.00205   0.00255  -0.90772
   D65       -0.93898  -0.00031   0.00708  -0.00364   0.00344  -0.93555
   D66        1.26283  -0.00037   0.00626  -0.00606   0.00020   1.26304
   D67       -3.00433  -0.00007   0.00559  -0.00408   0.00152  -3.00280
   D68       -3.05892  -0.00054   0.00745  -0.00371   0.00373  -3.05519
   D69       -0.85711  -0.00060   0.00663  -0.00613   0.00050  -0.85661
   D70        1.15892  -0.00029   0.00597  -0.00415   0.00182   1.16074
   D71        1.22655   0.00141  -0.00281  -0.02384  -0.02665   1.19990
   D72       -0.90750   0.00080  -0.00283  -0.02810  -0.03094  -0.93844
   D73       -2.93311   0.00146  -0.00254  -0.02846  -0.03100  -2.96411
   D74       -2.96504  -0.00023  -0.00271  -0.02613  -0.02883  -2.99387
   D75        1.18410  -0.00084  -0.00273  -0.03039  -0.03312   1.15098
   D76       -0.84151  -0.00018  -0.00244  -0.03075  -0.03318  -0.87469
   D77       -0.88304   0.00000  -0.00365  -0.02664  -0.03029  -0.91333
   D78       -3.01709  -0.00061  -0.00367  -0.03090  -0.03457  -3.05166
   D79        1.24049   0.00005  -0.00338  -0.03126  -0.03464   1.20585
   D80       -1.23014   0.00026  -0.00397   0.00995   0.00599  -1.22416
   D81        0.92234   0.00010  -0.00312   0.00685   0.00373   0.92607
   D82        2.97124   0.00005  -0.00244   0.00809   0.00564   2.97688
   D83        2.82639   0.00012  -0.00294   0.01174   0.00880   2.83519
   D84       -1.30432  -0.00004  -0.00209   0.00864   0.00655  -1.29777
   D85        0.74458  -0.00010  -0.00141   0.00988   0.00846   0.75304
   D86        0.81120   0.00009  -0.00348   0.01065   0.00718   0.81838
   D87        2.96368  -0.00006  -0.00262   0.00755   0.00492   2.96860
   D88       -1.27060  -0.00012  -0.00195   0.00878   0.00683  -1.26377
   D89        1.42160   0.00051   0.00096   0.00747   0.00843   1.43003
   D90       -2.73930   0.00020   0.00076   0.00499   0.00575  -2.73355
   D91       -0.67201   0.00023   0.00087   0.00520   0.00607  -0.66594
   D92       -0.70364   0.00028   0.00061   0.00706   0.00768  -0.69596
   D93        1.41864  -0.00003   0.00042   0.00458   0.00500   1.42364
   D94       -2.79726   0.00000   0.00053   0.00479   0.00532  -2.79194
   D95       -2.73257   0.00047   0.00070   0.00713   0.00783  -2.72474
   D96       -0.61029   0.00016   0.00051   0.00464   0.00515  -0.60514
   D97        1.45700   0.00020   0.00062   0.00486   0.00547   1.46247
   D98       -1.17920  -0.00029  -0.00266  -0.03801  -0.04067  -1.21988
   D99        1.97618  -0.00019  -0.00430  -0.03582  -0.04012   1.93606
   D100       2.94391  -0.00001  -0.00387  -0.03529  -0.03915   2.90476
   D101      -0.18389   0.00009  -0.00551  -0.03309  -0.03860  -0.22249
   D102       0.89056   0.00000  -0.00433  -0.03619  -0.04051   0.85005
   D103      -2.23724   0.00010  -0.00598  -0.03399  -0.03996  -2.27720
   D104      -0.98022   0.00000   0.00188  -0.01406  -0.01218  -0.99240
   D105      -3.07154  -0.00004   0.00224  -0.01127  -0.00903  -3.08056
   D106       1.12026  -0.00008   0.00263  -0.01057  -0.00794   1.11232
   D107      -3.08757  -0.00001   0.00198  -0.01277  -0.01080  -3.09837
   D108       1.10430  -0.00005   0.00233  -0.00998  -0.00765   1.09665
   D109      -0.98710  -0.00009   0.00272  -0.00928  -0.00656  -0.99365
   D110       1.11732   0.00017   0.00207  -0.00987  -0.00780   1.10952
   D111      -0.97399   0.00012   0.00242  -0.00707  -0.00465  -0.97864
   D112      -3.06538   0.00009   0.00281  -0.00637  -0.00356  -3.06895
   D113       1.09168   0.00002  -0.00261  -0.00705  -0.00966   1.08202
   D114      -3.10047   0.00003  -0.00270  -0.00715  -0.00985  -3.11032
   D115      -1.01164   0.00005  -0.00278  -0.00693  -0.00971  -1.02135
   D116      -3.06464   0.00000  -0.00264  -0.00720  -0.00984  -3.07447
   D117      -0.97361   0.00001  -0.00273  -0.00730  -0.01002  -0.98363
   D118       1.11523   0.00004  -0.00281  -0.00708  -0.00989   1.10534
   D119      -0.98309  -0.00004  -0.00278  -0.00970  -0.01248  -0.99557
   D120       1.10794  -0.00002  -0.00287  -0.00980  -0.01266   1.09528
   D121      -3.08641   0.00000  -0.00295  -0.00958  -0.01253  -3.09894
   D122      -3.12681   0.00006  -0.00076   0.00200   0.00125  -3.12556
   D123       0.02249  -0.00002   0.00041   0.00146   0.00188   0.02437
   D124       0.00115  -0.00005   0.00088  -0.00017   0.00070   0.00186
   D125      -3.13273  -0.00013   0.00205  -0.00071   0.00133  -3.13140
   D126       3.12514  -0.00004   0.00065  -0.00097  -0.00031   3.12483
   D127      -0.02238  -0.00003   0.00055  -0.00108  -0.00053  -0.02290
   D128      -0.00275   0.00006  -0.00097   0.00124   0.00027  -0.00248
   D129       3.13292   0.00007  -0.00107   0.00112   0.00005   3.13297
   D130       2.13750  -0.00028  -0.00430  -0.04548  -0.04979   2.08771
   D131       0.04594  -0.00038  -0.00389  -0.04812  -0.05199  -0.00606
   D132      -2.04291  -0.00032  -0.00422  -0.04698  -0.05125  -2.09416
   D133       0.09653   0.00006  -0.00477  -0.04322  -0.04800   0.04853
   D134      -1.99503  -0.00005  -0.00435  -0.04587  -0.05020  -2.04524
   D135       2.19931   0.00001  -0.00469  -0.04472  -0.04946   2.14985
   D136      -2.03149   0.00015  -0.00483  -0.04424  -0.04903  -2.08052
   D137       2.16013   0.00005  -0.00441  -0.04689  -0.05123   2.10890
   D138       0.07129   0.00010  -0.00475  -0.04574  -0.05049   0.02080
   D139      -2.14909   0.00019   0.00376   0.04125   0.04504  -2.10406
   D140       2.08303   0.00032   0.00323   0.04176   0.04504   2.12807
   D141      -0.08255   0.00030   0.00334   0.04328   0.04662  -0.03593
   D142      -0.14204  -0.00003   0.00447   0.04072   0.04521  -0.09683
   D143      -2.19310   0.00010   0.00394   0.04123   0.04521  -2.14789
   D144       1.92451   0.00008   0.00405   0.04275   0.04679   1.97130
   D145       1.99199  -0.00025   0.00453   0.04113   0.04563   2.03762
   D146      -0.05907  -0.00012   0.00400   0.04164   0.04564  -0.01343
   D147      -2.22465  -0.00014   0.00411   0.04317   0.04721  -2.17743
   D148       3.10818  -0.00008   0.00021  -0.00411  -0.00390   3.10429
   D149      -0.01227  -0.00009   0.00049  -0.00311  -0.00261  -0.01488
   D150       0.00929   0.00005   0.00030   0.00402   0.00431   0.01360
   D151      -3.11116   0.00004   0.00058   0.00502   0.00560  -3.10557
   D152      -3.10818   0.00011  -0.00035   0.00570   0.00536  -3.10282
   D153       0.01547   0.00001  -0.00012   0.00310   0.00298   0.01845
   D154      -0.00998  -0.00001  -0.00045  -0.00256  -0.00301  -0.01299
   D155       3.11367  -0.00011  -0.00023  -0.00516  -0.00539   3.10828
   D156      -0.02092  -0.00008   0.00360   0.03224   0.03585   0.01493
   D157       2.03134   0.00006   0.00319   0.03508   0.03825   2.06959
   D158      -2.08925   0.00001   0.00313   0.03337   0.03653  -2.05272
   D159       2.06180   0.00015   0.00307   0.03722   0.04026   2.10205
   D160      -2.16913   0.00028   0.00266   0.04006   0.04266  -2.12646
   D161      -0.00653   0.00024   0.00260   0.03835   0.04094   0.03440
   D162      -2.11154  -0.00011   0.00372   0.03309   0.03685  -2.07469
   D163      -0.05927   0.00003   0.00330   0.03593   0.03925  -0.02002
   D164       2.10332  -0.00002   0.00325   0.03422   0.03753   2.14085
   D165       0.00119   0.00000  -0.00021  -0.00086  -0.00107   0.00012
   D166      -3.13572  -0.00004   0.00023  -0.00179  -0.00156  -3.13728
   D167       3.13506   0.00009  -0.00139  -0.00032  -0.00170   3.13335
   D168      -0.00185   0.00004  -0.00094  -0.00125  -0.00220  -0.00404
   D169       0.00201  -0.00003   0.00039  -0.00127  -0.00088   0.00113
   D170       3.14053  -0.00003   0.00033  -0.00085  -0.00052   3.14001
   D171      -3.13367  -0.00004   0.00050  -0.00115  -0.00065  -3.13432
   D172       0.00485  -0.00004   0.00043  -0.00073  -0.00030   0.00455
   D173       0.00461  -0.00007   0.00020  -0.00283  -0.00263   0.00198
   D174      -3.13750  -0.00002   0.00013   0.00002   0.00015  -3.13734
   D175       3.12493  -0.00005  -0.00008  -0.00382  -0.00391   3.12103
   D176      -0.01717   0.00000  -0.00015  -0.00098  -0.00113  -0.01830
   D177      -0.00324  -0.00001   0.00011  -0.00006   0.00005  -0.00319
   D178       3.13827  -0.00006   0.00032  -0.00218  -0.00186   3.13641
   D179      -3.12680   0.00009  -0.00011   0.00257   0.00246  -3.12434
   D180       0.01472   0.00004   0.00010   0.00045   0.00055   0.01526
   D181      -0.00194   0.00003  -0.00037   0.00083   0.00046  -0.00148
   D182      -3.14008  -0.00001   0.00001  -0.00096  -0.00096  -3.14104
   D183       3.13495   0.00007  -0.00081   0.00176   0.00095   3.13590
   D184      -0.00319   0.00003  -0.00044  -0.00003  -0.00047  -0.00366
   D185       0.00034  -0.00001   0.00028   0.00024   0.00051   0.00086
   D186       3.13848   0.00002  -0.00010   0.00203   0.00193   3.14041
   D187      -3.13817  -0.00001   0.00035  -0.00019   0.00016  -3.13801
   D188      -0.00004   0.00002  -0.00003   0.00160   0.00158   0.00154
   D189       3.07238   0.00013  -0.00103   0.00554   0.00451   3.07689
   D190      -0.01766   0.00003  -0.00054   0.00008  -0.00046  -0.01812
   D191      -0.06870   0.00008  -0.00097   0.00268   0.00172  -0.06698
   D192       3.12445  -0.00001  -0.00048  -0.00278  -0.00325   3.12119
   D193      -3.07308  -0.00009   0.00088  -0.00412  -0.00324  -3.07632
   D194       0.01699   0.00000   0.00039   0.00134   0.00173   0.01872
   D195       0.06859  -0.00004   0.00067  -0.00199  -0.00132   0.06727
   D196      -3.12453   0.00006   0.00018   0.00346   0.00364  -3.12088
         Item               Value     Threshold  Converged?
 Maximum Force            0.004662     0.000450     NO 
 RMS     Force            0.000645     0.000300     NO 
 Maximum Displacement     0.518923     0.001800     NO 
 RMS     Displacement     0.085075     0.001200     NO 
 Predicted change in Energy=-3.855488D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.389835   -1.127378    0.138145
      2         15           0        0.129942   -1.709076    2.796022
      3          8           0        0.426453   -1.301272    1.257814
      4          8           0        3.652896   -0.381115   -1.150843
      5          8           0        6.826256   -0.374502   -2.402611
      6          8           0       -4.309998   -2.177331   -0.079952
      7          8           0       -3.111878   -0.828719    1.505943
      8          8           0       -1.213870   -2.540216    2.742836
      9          8           0        1.244597   -2.804864    3.069740
     10          8           0        3.490840   -0.000328    1.079380
     11          8           0        0.162864   -0.568553    3.698855
     12          7           0       -1.972974   -1.437891   -0.615604
     13          7           0        1.810444    0.761008   -0.405456
     14          7           0       -5.448353    3.713255   -2.490141
     15          6           0       -0.237876   -0.169866    0.750298
     16          6           0        0.795586    0.994575    0.595465
     17          6           0       -0.869636   -0.517559   -0.617438
     18          6           0       -1.814956   -2.611355   -1.446168
     19          6           0        0.034321    2.310927    0.343267
     20          6           0       -0.818277   -3.666625   -0.937776
     21          6           0        0.892608    3.500008    0.600902
     22          6           0        4.985642   -0.867264   -0.932460
     23          6           0       -3.952035    0.252517   -0.604783
     24          6           0       -1.461392   -4.560038    0.101452
     25          6           0       -0.336629   -4.492716   -2.112582
     26          6           0        5.187643   -2.059681   -1.873403
     27          6           0        2.986704    0.122624   -0.047244
     28          6           0        6.002775    0.191406   -1.382329
     29          6           0        6.351898   -1.672892   -2.776141
     30          6           0        1.270910    3.817401    1.911706
     31          6           0        1.313326    4.317150   -0.453762
     32          6           0       -4.793638    0.163008   -1.725936
     33          6           0       -3.662920    1.532997   -0.109049
     34          6           0        2.058320    4.939983    2.161329
     35          6           0        2.100152    5.439492   -0.200206
     36          6           0       -5.313387    1.286363   -2.340529
     37          6           0       -4.165932    2.677131   -0.698448
     38          6           0        2.473256    5.752876    1.106632
     39          6           0       -5.001158    2.582032   -1.845307
     40          1           0       -1.023689    0.170188    1.488789
     41          1           0        1.329663    1.102329    1.593718
     42          1           0       -0.049987   -0.937330   -1.270087
     43          1           0       -1.221190    0.458904   -1.066554
     44          1           0       -2.823566   -3.109589   -1.556296
     45          1           0       -1.486239   -2.275778   -2.474075
     46          1           0       -0.369166    2.346382   -0.702561
     47          1           0       -0.841259    2.337365    1.047233
     48          1           0        0.070758   -3.150401   -0.474615
     49          1           0        1.496216    0.612861   -1.338729
     50          1           0        5.126778   -1.147877    0.144216
     51          1           0       -1.861847   -3.958520    0.954664
     52          1           0       -0.708867   -5.278861    0.506320
     53          1           0       -2.300740   -5.143595   -0.346525
     54          1           0        0.200890   -3.853145   -2.852963
     55          1           0        0.363942   -5.285829   -1.756232
     56          1           0       -1.195811   -4.986452   -2.626909
     57          1           0        4.260981   -2.245330   -2.472227
     58          1           0        5.416199   -2.981848   -1.287679
     59          1           0        6.684604    0.494052   -0.548038
     60          1           0        5.492474    1.090720   -1.814313
     61          1           0        7.221680   -2.371184   -2.667602
     62          1           0        6.047840   -1.615123   -3.852619
     63          1           0        0.950760    3.172356    2.745323
     64          1           0        1.027678    4.070718   -1.486708
     65          1           0       -5.061840   -0.838161   -2.111311
     66          1           0       -3.028083    1.622314    0.792253
     67          1           0        2.354763    5.180461    3.192887
     68          1           0        2.428921    6.077011   -1.033606
     69          1           0       -5.972293    1.174162   -3.214332
     70          1           0       -3.919130    3.662440   -0.275648
     71          1           0        3.094828    6.637921    1.304512
     72          1           0       -2.037493   -2.053720    2.854361
     73          1           0        1.974352   -2.511560    3.614791
     74          1           0       -5.389945    4.578533   -2.008874
     75          1           0       -6.184888    3.615395   -3.147031
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0911429      0.0620528      0.0492558
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2707.6952370392 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.685671404593     A.U. after   14 cycles
             Convg  =    0.7038D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000110857    0.000859634    0.003823990
      2       15          -0.003762849   -0.001214342   -0.001010435
      3        8           0.002934682    0.002564564    0.001715574
      4        8          -0.000039468   -0.000650821   -0.000419034
      5        8           0.000090694    0.000086057   -0.000129575
      6        8          -0.000530533    0.000140315   -0.000315717
      7        8           0.000845754    0.000007795   -0.002750340
      8        8           0.001501881   -0.000714448   -0.000219165
      9        8          -0.000223258    0.000129505    0.000636012
     10        8          -0.000168404   -0.000502307    0.000630736
     11        8           0.001187912    0.000026111   -0.000220663
     12        7          -0.000146594    0.000897117   -0.000747320
     13        7          -0.001053780    0.000590877    0.000010566
     14        7           0.000517050    0.000437512    0.000768938
     15        6          -0.001562624   -0.001070713    0.001240541
     16        6          -0.000433254   -0.001310676   -0.000154675
     17        6           0.000326803    0.000183056   -0.000889522
     18        6           0.000369587   -0.000460594    0.000233744
     19        6          -0.000970645   -0.000427719    0.000341899
     20        6           0.000121190   -0.000022863    0.000580121
     21        6           0.000623314    0.000404286    0.000011243
     22        6          -0.000583170    0.000733642    0.000300759
     23        6           0.000267336   -0.000857435   -0.000738069
     24        6          -0.000554057   -0.000242132    0.000015915
     25        6          -0.000267622    0.000234419   -0.000148649
     26        6           0.000389163   -0.000698492   -0.000597297
     27        6           0.001446180    0.000641878    0.000221563
     28        6           0.000298686   -0.000257808   -0.000415944
     29        6          -0.000378303    0.000165596    0.000378201
     30        6          -0.000217424   -0.000073253    0.000010131
     31        6           0.000285863    0.000329235    0.000180303
     32        6          -0.000370925   -0.000009827    0.000276980
     33        6           0.000042741    0.000262864    0.000214800
     34        6           0.000294563    0.000459337    0.000054773
     35        6          -0.000351816   -0.000289574    0.000336357
     36        6           0.000058652   -0.000052420    0.000039896
     37        6          -0.000006015   -0.000001942    0.000067099
     38        6           0.000164341   -0.000226254   -0.000455782
     39        6           0.000156677   -0.000941234   -0.000516070
     40        1           0.000296405    0.000740869    0.000123103
     41        1           0.000011449   -0.000021395   -0.000359101
     42        1           0.000789685    0.000158165    0.000198621
     43        1           0.000062209   -0.000369044   -0.000456819
     44        1           0.000246045   -0.000319295   -0.000059278
     45        1           0.000034219    0.000253303    0.000070321
     46        1          -0.000191141    0.000176353   -0.000324145
     47        1           0.000416647    0.000125662    0.000159417
     48        1           0.000219214   -0.000096642    0.000120239
     49        1          -0.000251895   -0.000604502    0.000039333
     50        1          -0.000223151    0.000283486    0.000125541
     51        1           0.000040276   -0.000082865   -0.000593574
     52        1          -0.000171410    0.000132946   -0.000112388
     53        1           0.000624678    0.000074312   -0.000050830
     54        1          -0.000098803   -0.000131528   -0.000076566
     55        1          -0.000044656    0.000142933   -0.000006649
     56        1           0.000181432   -0.000004255   -0.000071254
     57        1          -0.000029868    0.000356888    0.000103844
     58        1          -0.000105398    0.000223652    0.000095866
     59        1          -0.000175652    0.000015952    0.000040674
     60        1          -0.000273928    0.000018921    0.000016163
     61        1           0.000042839   -0.000134539   -0.000086924
     62        1           0.000093398   -0.000120062   -0.000060503
     63        1           0.000029907   -0.000164620    0.000024586
     64        1           0.000092199   -0.000099895   -0.000139372
     65        1           0.000045117    0.000024047   -0.000110528
     66        1          -0.000220047   -0.000063502    0.000146359
     67        1          -0.000059429   -0.000051593    0.000074286
     68        1          -0.000045652   -0.000054650   -0.000126729
     69        1          -0.000019332   -0.000007021   -0.000106476
     70        1          -0.000056072   -0.000068866   -0.000012954
     71        1          -0.000124692   -0.000054926    0.000024050
     72        1          -0.000717433    0.000164077   -0.000125385
     73        1           0.000049238   -0.000209568   -0.000576154
     74        1          -0.000167649    0.000421713   -0.000304903
     75        1          -0.000490225    0.000216545    0.000036243
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003823990 RMS     0.000650418

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002865176 RMS     0.000440614
 Search for a local minimum.
 Step number  22 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   21   22
 DE= -4.88D-04 DEPred=-3.86D-04 R= 1.26D+00
 SS=  1.41D+00  RLast= 4.54D-01 DXNew= 2.3494D+00 1.3615D+00
 Trust test= 1.26D+00 RLast= 4.54D-01 DXMaxT set to 1.40D+00
     Eigenvalues ---    0.00087   0.00155   0.00247   0.00344   0.00375
     Eigenvalues ---    0.00380   0.00427   0.00614   0.00656   0.00749
     Eigenvalues ---    0.00793   0.00870   0.01015   0.01117   0.01398
     Eigenvalues ---    0.01480   0.01554   0.01557   0.01584   0.01744
     Eigenvalues ---    0.01972   0.01991   0.02125   0.02138   0.02151
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02159   0.02159   0.02195   0.02286
     Eigenvalues ---    0.02574   0.02965   0.03031   0.03325   0.03481
     Eigenvalues ---    0.03791   0.03921   0.04098   0.04222   0.04314
     Eigenvalues ---    0.04638   0.04781   0.04887   0.05012   0.05173
     Eigenvalues ---    0.05225   0.05322   0.05398   0.05462   0.05549
     Eigenvalues ---    0.05576   0.05668   0.05687   0.05733   0.05752
     Eigenvalues ---    0.05790   0.05930   0.06160   0.06451   0.06613
     Eigenvalues ---    0.07174   0.07300   0.08444   0.08524   0.09224
     Eigenvalues ---    0.09798   0.09913   0.10220   0.10560   0.11035
     Eigenvalues ---    0.11405   0.11591   0.11879   0.12227   0.12749
     Eigenvalues ---    0.13483   0.13563   0.13848   0.14144   0.14636
     Eigenvalues ---    0.14925   0.15762   0.15946   0.15977   0.15988
     Eigenvalues ---    0.15994   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16006   0.16011   0.16022   0.16040   0.16079
     Eigenvalues ---    0.16194   0.16537   0.16700   0.17055   0.18006
     Eigenvalues ---    0.19439   0.20188   0.20624   0.20743   0.21128
     Eigenvalues ---    0.21381   0.21999   0.22000   0.22003   0.22127
     Eigenvalues ---    0.22385   0.22780   0.22883   0.23085   0.23460
     Eigenvalues ---    0.23585   0.24816   0.24901   0.24970   0.24977
     Eigenvalues ---    0.25059   0.25418   0.25819   0.27523   0.28614
     Eigenvalues ---    0.28776   0.29244   0.29437   0.29504   0.29881
     Eigenvalues ---    0.30555   0.30959   0.31154   0.31789   0.32132
     Eigenvalues ---    0.33698   0.33873   0.33932   0.34051   0.34082
     Eigenvalues ---    0.34100   0.34149   0.34157   0.34191   0.34211
     Eigenvalues ---    0.34216   0.34228   0.34234   0.34251   0.34260
     Eigenvalues ---    0.34335   0.34374   0.34391   0.34441   0.34497
     Eigenvalues ---    0.34597   0.34783   0.35086   0.35160   0.35174
     Eigenvalues ---    0.35185   0.35220   0.35255   0.35271   0.35272
     Eigenvalues ---    0.35278   0.35790   0.36183   0.37309   0.38962
     Eigenvalues ---    0.39230   0.41769   0.42082   0.42132   0.42392
     Eigenvalues ---    0.44033   0.44623   0.45047   0.45506   0.45752
     Eigenvalues ---    0.46083   0.46405   0.46447   0.46472   0.46478
     Eigenvalues ---    0.46486   0.46525   0.46680   0.47041   0.47770
     Eigenvalues ---    0.48267   0.48611   0.49929   0.51072   0.51321
     Eigenvalues ---    0.58308   0.62135   0.69137   0.75419   0.85143
     Eigenvalues ---    0.91170   0.94876   0.97307   1.514871000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19
 RFO step:  Lambda=-1.71729387D-04.
 DIIS coeffs:      1.46033     -0.27546     -0.40502      0.22015
 Iteration  1 RMS(Cart)=  0.23403304 RMS(Int)=  0.00796176
 Iteration  2 RMS(Cart)=  0.01837062 RMS(Int)=  0.00018424
 Iteration  3 RMS(Cart)=  0.00011966 RMS(Int)=  0.00017521
 Iteration  4 RMS(Cart)=  0.00000002 RMS(Int)=  0.00017521
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.67025  -0.00028  -0.00091  -0.00219  -0.00310   2.66715
    R2        2.69730  -0.00287   0.00216   0.00088   0.00304   2.70034
    R3        3.08903   0.00022   0.00113  -0.00056   0.00057   3.08959
    R4        3.14633   0.00059  -0.00066   0.00001  -0.00065   3.14569
    R5        3.05897  -0.00220  -0.00022  -0.00040  -0.00062   3.05835
    R6        2.98759   0.00048  -0.00151  -0.00144  -0.00295   2.98464
    R7        2.99873   0.00004   0.00063   0.00096   0.00158   3.00032
    R8        2.74953  -0.00046   0.00083   0.00017   0.00100   2.75052
    R9        2.65840   0.00032  -0.00252   0.00433   0.00182   2.66022
   R10        2.71243   0.00108   0.00091   0.00135   0.00227   2.71469
   R11        2.61541   0.00085   0.00017  -0.00106  -0.00090   2.61451
   R12        2.69864  -0.00005   0.00092   0.00031   0.00145   2.70009
   R13        2.70591  -0.00021   0.00022  -0.00140  -0.00081   2.70511
   R14        1.81991  -0.00067   0.00024  -0.00112  -0.00088   1.81903
   R15        1.80827  -0.00028  -0.00010  -0.00120  -0.00130   1.80697
   R16        2.34399   0.00045   0.00031   0.00078   0.00109   2.34507
   R17        2.71514   0.00081  -0.00120   0.00155   0.00034   2.71549
   R18        2.73314  -0.00023   0.00031   0.00017   0.00048   2.73362
   R19        2.72955   0.00032   0.00036  -0.00448  -0.00411   2.72543
   R20        2.61810  -0.00020   0.00162  -0.00311  -0.00149   2.61661
   R21        1.88185  -0.00013   0.00047  -0.00139  -0.00092   1.88094
   R22        2.60169  -0.00117  -0.00005  -0.00793  -0.00798   2.59371
   R23        1.87429  -0.00046  -0.00013  -0.00267  -0.00280   1.87149
   R24        1.87413  -0.00046  -0.00017  -0.00277  -0.00294   1.87119
   R25        2.95665   0.00179  -0.00089   0.00556   0.00467   2.96132
   R26        2.92188   0.00220  -0.00014   0.00006  -0.00008   2.92180
   R27        2.13673   0.00005  -0.00078   0.00132   0.00054   2.13728
   R28        2.91282  -0.00006   0.00216  -0.00147   0.00068   2.91350
   R29        2.14911  -0.00029   0.00001   0.00008   0.00009   2.14920
   R30        2.13295  -0.00053   0.00051  -0.00090  -0.00038   2.13256
   R31        2.13696   0.00046  -0.00041   0.00081   0.00040   2.13735
   R32        2.90639  -0.00007  -0.00097  -0.00102  -0.00199   2.90440
   R33        2.13603   0.00014  -0.00016   0.00090   0.00074   2.13677
   R34        2.13569  -0.00017   0.00001   0.00020   0.00022   2.13591
   R35        2.81369  -0.00061   0.00128  -0.00271  -0.00143   2.81227
   R36        2.11937   0.00014  -0.00166  -0.00128  -0.00294   2.11643
   R37        2.12366   0.00039  -0.00086  -0.00062  -0.00148   2.12218
   R38        2.86079  -0.00059   0.00023  -0.00078  -0.00055   2.86024
   R39        2.86253   0.00040  -0.00044   0.00217   0.00173   2.86426
   R40        2.13078  -0.00013   0.00000   0.00086   0.00086   2.13164
   R41        2.64700   0.00003   0.00073   0.00010   0.00083   2.64783
   R42        2.64362   0.00002  -0.00089  -0.00092  -0.00181   2.64180
   R43        2.89568   0.00020   0.00017  -0.00119  -0.00138   2.89430
   R44        2.90165   0.00039   0.00007   0.00021   0.00005   2.90170
   R45        2.11944   0.00028   0.00133   0.00213   0.00346   2.12290
   R46        2.65457  -0.00033   0.00048  -0.00019   0.00029   2.65486
   R47        2.65166   0.00007   0.00048   0.00097   0.00145   2.65311
   R48        2.11291  -0.00048  -0.00034  -0.00102  -0.00136   2.11155
   R49        2.11017   0.00019   0.00011   0.00135   0.00146   2.11163
   R50        2.10916   0.00059  -0.00023   0.00139   0.00117   2.11033
   R51        2.10951   0.00017  -0.00011   0.00079   0.00067   2.11019
   R52        2.11008   0.00014   0.00002   0.00081   0.00083   2.11091
   R53        2.10982   0.00019  -0.00014   0.00072   0.00058   2.11040
   R54        2.87836   0.00004   0.00101   0.00041   0.00144   2.87981
   R55        2.11426  -0.00008   0.00090   0.00086   0.00176   2.11602
   R56        2.10914   0.00026  -0.00026   0.00078   0.00052   2.10967
   R57        2.11491   0.00016  -0.00021   0.00088   0.00067   2.11558
   R58        2.11766  -0.00013   0.00070   0.00044   0.00114   2.11880
   R59        2.11777  -0.00012   0.00060   0.00033   0.00093   2.11870
   R60        2.11666   0.00012  -0.00032   0.00048   0.00016   2.11682
   R61        2.63379  -0.00016   0.00000  -0.00043  -0.00043   2.63336
   R62        2.08170  -0.00008   0.00002  -0.00021  -0.00019   2.08151
   R63        2.63414   0.00038   0.00001   0.00112   0.00113   2.63527
   R64        2.07810   0.00016  -0.00019   0.00046   0.00026   2.07836
   R65        2.61151   0.00001  -0.00020  -0.00069  -0.00089   2.61062
   R66        2.08965   0.00008  -0.00028  -0.00029  -0.00057   2.08908
   R67        2.61128   0.00000  -0.00018  -0.00053  -0.00071   2.61057
   R68        2.09013   0.00025  -0.00019   0.00069   0.00050   2.09062
   R69        2.63571   0.00036  -0.00013   0.00097   0.00084   2.63655
   R70        2.07854   0.00009  -0.00012   0.00026   0.00014   2.07869
   R71        2.63564  -0.00030  -0.00002  -0.00059  -0.00061   2.63502
   R72        2.07790   0.00014  -0.00006   0.00050   0.00044   2.07835
   R73        2.68680  -0.00002   0.00039   0.00083   0.00122   2.68801
   R74        2.07894   0.00006  -0.00020   0.00004  -0.00016   2.07878
   R75        2.68709   0.00006   0.00014   0.00060   0.00074   2.68783
   R76        2.07913   0.00007  -0.00006   0.00035   0.00029   2.07942
   R77        2.07768   0.00013  -0.00003   0.00054   0.00051   2.07819
    A1        2.01550   0.00021  -0.00060   0.00306   0.00243   2.01793
    A2        1.93063  -0.00060  -0.00064  -0.00478  -0.00544   1.92519
    A3        1.90400   0.00075  -0.00019   0.00824   0.00806   1.91205
    A4        1.88896   0.00007  -0.00019  -0.00736  -0.00756   1.88141
    A5        1.89646  -0.00026  -0.00035  -0.00107  -0.00142   1.89504
    A6        1.81765  -0.00021   0.00225   0.00180   0.00406   1.82171
    A7        1.82986  -0.00107   0.01189   0.01937   0.03120   1.86106
    A8        1.78156   0.00031  -0.00527  -0.00948  -0.01457   1.76699
    A9        1.96928   0.00015  -0.01000  -0.02045  -0.03051   1.93876
   A10        1.81299   0.00110  -0.00927  -0.01544  -0.02451   1.78849
   A11        2.04003  -0.00085   0.00637   0.00832   0.01481   2.05484
   A12        2.00244   0.00044   0.00545   0.01631   0.02164   2.02408
   A13        2.04759  -0.00167  -0.00057   0.01094   0.01037   2.05796
   A14        2.03632   0.00191   0.00122   0.00070   0.00192   2.03824
   A15        1.93336   0.00002   0.00024   0.00022  -0.00018   1.93318
   A16        2.04594  -0.00059   0.00027  -0.00293  -0.00266   2.04328
   A17        2.00676  -0.00010   0.00052   0.00128   0.00181   2.00856
   A18        2.14661   0.00040   0.00165   0.00214   0.00372   2.15033
   A19        2.11019  -0.00058   0.00003  -0.00200  -0.00205   2.10815
   A20        2.02092   0.00015  -0.00137   0.00186   0.00041   2.02133
   A21        2.08503  -0.00059   0.00084   0.00018   0.00089   2.08592
   A22        2.03956   0.00037   0.00003   0.00618   0.00607   2.04562
   A23        2.02825   0.00031   0.00154   0.00655   0.00796   2.03620
   A24        2.06056  -0.00006   0.00295   0.00787   0.00989   2.07045
   A25        2.06052  -0.00006   0.00298   0.00806   0.01011   2.07063
   A26        2.03892   0.00024   0.00256   0.01153   0.01305   2.05197
   A27        1.89900  -0.00023  -0.00231   0.00979   0.00747   1.90647
   A28        1.90840   0.00070   0.00287  -0.00249   0.00035   1.90875
   A29        1.91181  -0.00043   0.00058  -0.00085  -0.00028   1.91153
   A30        1.92806   0.00052   0.00080   0.00134   0.00212   1.93017
   A31        1.87534  -0.00012  -0.00183  -0.00158  -0.00342   1.87192
   A32        1.94058  -0.00046  -0.00024  -0.00582  -0.00606   1.93452
   A33        1.99580   0.00121   0.00144   0.00298   0.00442   2.00022
   A34        1.95166   0.00015  -0.00031   0.00027  -0.00005   1.95161
   A35        1.86881  -0.00069  -0.00026  -0.00095  -0.00120   1.86761
   A36        1.90239  -0.00103  -0.00044   0.00057   0.00013   1.90252
   A37        1.86905  -0.00016  -0.00070  -0.00218  -0.00289   1.86616
   A38        1.86987   0.00049   0.00020  -0.00111  -0.00092   1.86896
   A39        2.04505   0.00173   0.00080  -0.00015   0.00065   2.04570
   A40        1.89670  -0.00121   0.00092  -0.00125  -0.00034   1.89636
   A41        1.89113  -0.00032  -0.00281   0.00045  -0.00236   1.88876
   A42        1.87382   0.00056   0.00100   0.00111   0.00210   1.87592
   A43        1.85893  -0.00095  -0.00041   0.00080   0.00039   1.85932
   A44        1.89362   0.00012   0.00053  -0.00103  -0.00049   1.89313
   A45        2.02380   0.00049   0.00126  -0.00261  -0.00135   2.02245
   A46        1.89240  -0.00021   0.00021   0.00151   0.00173   1.89413
   A47        1.88933  -0.00016  -0.00190  -0.00106  -0.00296   1.88636
   A48        1.88391   0.00008  -0.00068   0.00118   0.00050   1.88441
   A49        1.89219  -0.00020   0.00097   0.00182   0.00278   1.89498
   A50        1.87738  -0.00003   0.00009  -0.00076  -0.00067   1.87671
   A51        1.94874   0.00106  -0.00117  -0.00079  -0.00196   1.94678
   A52        1.93612  -0.00057   0.00008  -0.00125  -0.00118   1.93494
   A53        1.87800  -0.00029   0.00106  -0.00228  -0.00121   1.87679
   A54        1.92143  -0.00028  -0.00042  -0.00060  -0.00103   1.92040
   A55        1.89858  -0.00014   0.00069   0.00305   0.00375   1.90233
   A56        1.87873   0.00021  -0.00016   0.00205   0.00189   1.88063
   A57        1.93536  -0.00007   0.00075   0.00121   0.00196   1.93732
   A58        1.90062   0.00018  -0.00056   0.00148   0.00092   1.90154
   A59        1.90986  -0.00008   0.00170   0.00101   0.00270   1.91256
   A60        1.92371  -0.00012  -0.00149  -0.00060  -0.00209   1.92162
   A61        1.89986   0.00011   0.00009  -0.00385  -0.00377   1.89609
   A62        1.89393  -0.00002  -0.00047   0.00075   0.00028   1.89421
   A63        2.09274   0.00040  -0.00106  -0.00224  -0.00329   2.08944
   A64        2.10527  -0.00033   0.00056   0.00114   0.00170   2.10697
   A65        2.08509  -0.00008   0.00048   0.00111   0.00160   2.08669
   A66        1.86768  -0.00012   0.00077  -0.00216  -0.00099   1.86668
   A67        1.91449  -0.00008  -0.00102  -0.00377  -0.00444   1.91005
   A68        1.92585   0.00024  -0.00056   0.00141   0.00059   1.92645
   A69        1.84346  -0.00014   0.00055   0.00080   0.00004   1.84350
   A70        1.95865   0.00001   0.00006   0.00127   0.00172   1.96036
   A71        1.95024   0.00006   0.00024   0.00211   0.00274   1.95298
   A72        2.10090   0.00044  -0.00011   0.00170   0.00156   2.10246
   A73        2.12832  -0.00065   0.00025  -0.00295  -0.00273   2.12558
   A74        2.05280   0.00021  -0.00030   0.00085   0.00054   2.05334
   A75        1.93746  -0.00044   0.00183  -0.00053   0.00129   1.93875
   A76        1.92038  -0.00008  -0.00059  -0.00076  -0.00135   1.91903
   A77        1.93104   0.00015  -0.00020   0.00088   0.00068   1.93171
   A78        1.88705   0.00031  -0.00193  -0.00221  -0.00414   1.88290
   A79        1.89465   0.00000   0.00092   0.00128   0.00219   1.89684
   A80        1.89204   0.00007  -0.00009   0.00135   0.00127   1.89331
   A81        1.93375  -0.00007  -0.00005  -0.00038  -0.00043   1.93332
   A82        1.91701   0.00007  -0.00016   0.00045   0.00029   1.91731
   A83        1.93238  -0.00004   0.00010   0.00008   0.00019   1.93257
   A84        1.89284   0.00001   0.00005   0.00002   0.00007   1.89291
   A85        1.89482   0.00003  -0.00002  -0.00029  -0.00031   1.89451
   A86        1.89202   0.00000   0.00008   0.00012   0.00020   1.89223
   A87        1.84117  -0.00005   0.00063   0.00141   0.00066   1.84183
   A88        1.92688   0.00012   0.00162   0.00512   0.00712   1.93400
   A89        1.92591  -0.00003   0.00014  -0.00279  -0.00222   1.92369
   A90        1.93693   0.00007  -0.00032   0.00165   0.00173   1.93866
   A91        1.94369  -0.00001  -0.00060  -0.00271  -0.00293   1.94076
   A92        1.88956  -0.00009  -0.00138  -0.00251  -0.00411   1.88544
   A93        2.08581   0.00068   0.00010   0.00149   0.00155   2.08735
   A94        1.95004  -0.00012   0.00024  -0.00060  -0.00042   1.94962
   A95        2.24668  -0.00058  -0.00008  -0.00164  -0.00177   2.24491
   A96        1.89450   0.00001   0.00087   0.00253   0.00233   1.89683
   A97        1.86340  -0.00005  -0.00040  -0.00055  -0.00060   1.86280
   A98        1.88094  -0.00011  -0.00040  -0.00275  -0.00280   1.87814
   A99        1.95154   0.00001  -0.00018  -0.00169  -0.00162   1.94992
   A100       1.94400   0.00022   0.00152   0.00487   0.00660   1.95060
   A101       1.92599  -0.00010  -0.00146  -0.00261  -0.00418   1.92182
   A102       1.90590   0.00014  -0.00026  -0.00005  -0.00096   1.90494
   A103       1.85732  -0.00010   0.00105   0.00102   0.00227   1.85959
   A104       1.86907  -0.00007  -0.00033  -0.00070  -0.00079   1.86827
   A105       1.95801   0.00010   0.00054   0.00200   0.00270   1.96072
   A106       1.95541  -0.00009   0.00041  -0.00049   0.00004   1.95545
   A107       1.91336   0.00000  -0.00142  -0.00181  -0.00329   1.91007
   A108       2.09751  -0.00001  -0.00031  -0.00083  -0.00114   2.09637
   A109       2.09092   0.00007   0.00003  -0.00036  -0.00033   2.09059
   A110       2.09473  -0.00006   0.00028   0.00117   0.00146   2.09619
   A111       2.09778   0.00011  -0.00030  -0.00033  -0.00063   2.09715
   A112       2.09339   0.00002  -0.00043  -0.00016  -0.00059   2.09281
   A113       2.09199  -0.00012   0.00073   0.00049   0.00122   2.09321
   A114       2.12760  -0.00005   0.00017   0.00004   0.00022   2.12782
   A115       2.07276   0.00010   0.00016   0.00096   0.00111   2.07388
   A116       2.08260  -0.00005  -0.00034  -0.00101  -0.00136   2.08125
   A117       2.12925  -0.00013   0.00002  -0.00075  -0.00073   2.12853
   A118       2.07127   0.00016  -0.00042   0.00009  -0.00034   2.07093
   A119       2.08248  -0.00003   0.00040   0.00065   0.00105   2.08353
   A120       2.09678   0.00011  -0.00020   0.00020   0.00000   2.09678
   A121       2.09017   0.00000  -0.00006  -0.00001  -0.00008   2.09009
   A122       2.09623  -0.00011   0.00026  -0.00018   0.00008   2.09631
   A123       2.09712  -0.00009   0.00012  -0.00041  -0.00030   2.09682
   A124       2.09177   0.00002   0.00018   0.00041   0.00059   2.09236
   A125       2.09429   0.00007  -0.00030   0.00000  -0.00030   2.09400
   A126       2.09818  -0.00005   0.00005  -0.00070  -0.00065   2.09753
   A127       2.08931   0.00002   0.00013   0.00063   0.00075   2.09006
   A128       2.09569   0.00002  -0.00018   0.00007  -0.00011   2.09558
   A129       2.09724  -0.00007   0.00025  -0.00020   0.00005   2.09729
   A130       2.08971   0.00005  -0.00021  -0.00006  -0.00028   2.08943
   A131       2.09624   0.00002  -0.00004   0.00026   0.00022   2.09646
   A132       2.09209  -0.00004   0.00021   0.00026   0.00047   2.09256
   A133       2.09584   0.00000   0.00010   0.00011   0.00021   2.09605
   A134       2.09526   0.00004  -0.00031  -0.00037  -0.00068   2.09458
   A135       2.11099  -0.00005   0.00012  -0.00040  -0.00029   2.11070
   A136       2.11017  -0.00004   0.00019  -0.00009   0.00009   2.11026
   A137       2.06106   0.00009  -0.00022   0.00075   0.00052   2.06159
    D1        3.09263  -0.00018  -0.03401  -0.07629  -0.11030   2.98234
    D2        0.06791   0.00010  -0.03747  -0.09766  -0.13517  -0.06726
    D3       -0.96643  -0.00029  -0.03534  -0.08108  -0.11639  -1.08283
    D4        2.29202   0.00000  -0.03880  -0.10245  -0.14126   2.15076
    D5        1.04926  -0.00066  -0.03474  -0.08463  -0.11935   0.92991
    D6       -1.97546  -0.00037  -0.03820  -0.10601  -0.14422  -2.11968
    D7       -0.47230   0.00025  -0.03424  -0.09112  -0.12536  -0.59766
    D8        2.61614   0.00024  -0.03803  -0.10017  -0.13821   2.47793
    D9       -2.68330  -0.00034  -0.03313  -0.09982  -0.13296  -2.81626
   D10        0.40513  -0.00035  -0.03692  -0.10888  -0.14580   0.25933
   D11        1.58947  -0.00020  -0.03387  -0.09183  -0.12569   1.46377
   D12       -1.60529  -0.00021  -0.03766  -0.10089  -0.13854  -1.74382
   D13        1.44437  -0.00060   0.05291   0.13252   0.18537   1.62974
   D14       -2.95238   0.00036   0.04485   0.11857   0.16310  -2.78928
   D15       -0.79409   0.00117   0.04259   0.12118   0.16414  -0.62995
   D16       -1.59668   0.00050   0.05611   0.09547   0.15122  -1.44545
   D17        2.82315   0.00014   0.06097   0.10467   0.16579   2.98893
   D18        0.59828  -0.00075   0.05695   0.09009   0.14726   0.74554
   D19        1.84030   0.00015  -0.04468  -0.08467  -0.12959   1.71071
   D20       -2.54351  -0.00055  -0.03659  -0.07179  -0.10826  -2.65177
   D21       -0.29549  -0.00049  -0.03185  -0.06198  -0.09371  -0.38920
   D22        1.87833  -0.00182  -0.01496  -0.07555  -0.09052   1.78781
   D23       -2.29764  -0.00090  -0.01365  -0.06945  -0.08311  -2.38074
   D24       -0.16704  -0.00130  -0.01176  -0.07879  -0.09055  -0.25759
   D25        2.54111   0.00014  -0.00849  -0.01710  -0.02502   2.51609
   D26       -1.75036  -0.00012  -0.00794  -0.01918  -0.02768  -1.77805
   D27        0.40553   0.00006  -0.00872  -0.01813  -0.02685   0.37868
   D28       -0.13836   0.00032  -0.00637   0.00411  -0.00226  -0.14061
   D29        2.96746  -0.00034  -0.00043  -0.01618  -0.01662   2.95084
   D30        0.11066   0.00001  -0.01065  -0.03283  -0.04354   0.06712
   D31        2.21715   0.00000  -0.01061  -0.03376  -0.04453   2.17262
   D32       -1.99691  -0.00019  -0.01274  -0.03853  -0.05116  -2.04808
   D33       -0.07917   0.00003  -0.00312  -0.01145  -0.01453  -0.09370
   D34       -2.19618  -0.00011  -0.00424  -0.01442  -0.01856  -2.21474
   D35        2.04166  -0.00003  -0.00296  -0.01250  -0.01550   2.02616
   D36        1.08996  -0.00098   0.00430  -0.00124   0.00303   1.09299
   D37       -3.06671   0.00003   0.00694  -0.00088   0.00603  -3.06069
   D38       -1.01235  -0.00067   0.00652  -0.00255   0.00394  -1.00841
   D39       -2.16297  -0.00130   0.00768   0.01888   0.02659  -2.13638
   D40       -0.03646  -0.00029   0.01032   0.01924   0.02959  -0.00688
   D41        2.01790  -0.00099   0.00990   0.01758   0.02750   2.04540
   D42       -1.99114  -0.00004  -0.00343   0.01403   0.01055  -1.98059
   D43        0.13033   0.00023  -0.00329   0.01495   0.01161   0.14194
   D44        2.16211   0.00001  -0.00409   0.01429   0.01015   2.17226
   D45        1.25928   0.00020  -0.00692  -0.00592  -0.01279   1.24649
   D46       -2.90243   0.00048  -0.00678  -0.00500  -0.01173  -2.91416
   D47       -0.87065   0.00025  -0.00758  -0.00566  -0.01319  -0.88384
   D48       -1.55752  -0.00011  -0.00561  -0.00364  -0.00926  -1.56678
   D49        2.55304   0.00019  -0.00590  -0.00702  -0.01293   2.54011
   D50        0.50987  -0.00006  -0.00581  -0.00525  -0.01106   0.49880
   D51        1.03823   0.00016  -0.00041   0.02316   0.02276   1.06099
   D52       -1.13439   0.00046  -0.00071   0.01979   0.01909  -1.11530
   D53        3.10562   0.00021  -0.00061   0.02156   0.02095   3.12657
   D54        2.82069   0.00058   0.00655   0.05098   0.05755   2.87824
   D55       -0.36081  -0.00012   0.01319   0.02844   0.04165  -0.31916
   D56        0.22152   0.00029   0.00184   0.02444   0.02625   0.24778
   D57       -2.95998  -0.00041   0.00848   0.00190   0.01036  -2.94962
   D58        2.90114   0.00015   0.00791   0.02755   0.03566   2.93680
   D59       -0.28835   0.00018   0.01015   0.03412   0.04447  -0.24388
   D60        0.28801  -0.00016  -0.00892  -0.03004  -0.03916   0.24886
   D61       -2.90147  -0.00014  -0.00669  -0.02346  -0.03035  -2.93182
   D62        1.15953   0.00011  -0.00676  -0.08759  -0.09435   1.06519
   D63       -2.92507   0.00039  -0.00645  -0.08451  -0.09096  -3.01602
   D64       -0.90772   0.00036  -0.00682  -0.08668  -0.09349  -1.00122
   D65       -0.93555  -0.00092  -0.00932  -0.09148  -0.10082  -1.03637
   D66        1.26304  -0.00064  -0.00901  -0.08841  -0.09743   1.16560
   D67       -3.00280  -0.00067  -0.00938  -0.09058  -0.09997  -3.10277
   D68       -3.05519  -0.00059  -0.00837  -0.08417  -0.09254   3.13546
   D69       -0.85661  -0.00031  -0.00805  -0.08110  -0.08915  -0.94576
   D70        1.16074  -0.00034  -0.00842  -0.08327  -0.09169   1.06905
   D71        1.19990  -0.00033  -0.01293  -0.03310  -0.04603   1.15387
   D72       -0.93844  -0.00039  -0.01549  -0.03224  -0.04774  -0.98618
   D73       -2.96411  -0.00034  -0.01639  -0.03199  -0.04838  -3.01249
   D74       -2.99387   0.00016  -0.01348  -0.02178  -0.03526  -3.02912
   D75        1.15098   0.00009  -0.01604  -0.02092  -0.03697   1.11402
   D76       -0.87469   0.00014  -0.01694  -0.02067  -0.03761  -0.91229
   D77       -0.91333   0.00005  -0.01540  -0.02664  -0.04203  -0.95536
   D78       -3.05166  -0.00002  -0.01796  -0.02578  -0.04374  -3.09541
   D79        1.20585   0.00003  -0.01886  -0.02552  -0.04438   1.16147
   D80       -1.22416   0.00049   0.00753  -0.04511  -0.03758  -1.26173
   D81        0.92607   0.00047   0.00619  -0.04735  -0.04116   0.88491
   D82        2.97688   0.00023   0.00668  -0.04693  -0.04025   2.93662
   D83        2.83519  -0.00042   0.00622  -0.04964  -0.04343   2.79177
   D84       -1.29777  -0.00044   0.00488  -0.05189  -0.04701  -1.34477
   D85        0.75304  -0.00068   0.00536  -0.05147  -0.04610   0.70694
   D86        0.81838   0.00003   0.00718  -0.04678  -0.03961   0.77876
   D87        2.96860   0.00001   0.00583  -0.04903  -0.04320   2.92541
   D88       -1.26377  -0.00023   0.00632  -0.04861  -0.04229  -1.30606
   D89        1.43003   0.00025   0.00457   0.00380   0.00837   1.43840
   D90       -2.73355   0.00017   0.00281   0.00481   0.00762  -2.72593
   D91       -0.66594   0.00021   0.00291   0.00717   0.01007  -0.65587
   D92       -0.69596   0.00013   0.00396   0.00270   0.00666  -0.68930
   D93        1.42364   0.00005   0.00221   0.00370   0.00591   1.42954
   D94       -2.79194   0.00008   0.00230   0.00606   0.00836  -2.78358
   D95       -2.72474   0.00022   0.00371   0.00201   0.00572  -2.71902
   D96       -0.60514   0.00014   0.00195   0.00301   0.00497  -0.60018
   D97        1.46247   0.00018   0.00205   0.00538   0.00742   1.46989
   D98       -1.21988  -0.00012  -0.02001  -0.03817  -0.05817  -1.27805
   D99        1.93606  -0.00007  -0.01893  -0.03910  -0.05802   1.87803
   D100       2.90476   0.00007  -0.01897  -0.03557  -0.05454   2.85022
   D101      -0.22249   0.00012  -0.01789  -0.03650  -0.05439  -0.27689
   D102       0.85005   0.00007  -0.01895  -0.03951  -0.05847   0.79158
   D103      -2.27720   0.00011  -0.01787  -0.04044  -0.05832  -2.33552
   D104      -0.99240   0.00012  -0.00722  -0.02943  -0.03665  -1.02905
   D105      -3.08056   0.00007  -0.00559  -0.02584  -0.03143  -3.11200
   D106       1.11232  -0.00007  -0.00498  -0.02759  -0.03257   1.07975
   D107      -3.09837   0.00003  -0.00602  -0.03169  -0.03770  -3.13607
   D108       1.09665  -0.00002  -0.00439  -0.02810  -0.03249   1.06416
   D109      -0.99365  -0.00016  -0.00378  -0.02985  -0.03362  -1.02727
   D110       1.10952   0.00005  -0.00461  -0.02991  -0.03452   1.07500
   D111      -0.97864   0.00000  -0.00298  -0.02632  -0.02931  -1.00795
   D112      -3.06895  -0.00014  -0.00237  -0.02807  -0.03044  -3.09939
   D113       1.08202   0.00002  -0.00438  -0.00651  -0.01088   1.07114
   D114      -3.11032   0.00004  -0.00445  -0.00644  -0.01089  -3.12120
   D115      -1.02135   0.00006  -0.00438  -0.00594  -0.01033  -1.03168
   D116      -3.07447  -0.00003  -0.00476  -0.00442  -0.00918  -3.08366
   D117      -0.98363  -0.00001  -0.00483  -0.00435  -0.00919  -0.99282
   D118       1.10534   0.00001  -0.00477  -0.00386  -0.00863   1.09671
   D119      -0.99557   0.00003  -0.00582  -0.00900  -0.01483  -1.01039
   D120       1.09528   0.00004  -0.00590  -0.00893  -0.01483   1.08045
   D121      -3.09894   0.00006  -0.00583  -0.00844  -0.01427  -3.11321
   D122      -3.12556   0.00001   0.00121  -0.00090   0.00030  -3.12526
   D123       0.02437  -0.00004   0.00088   0.00083   0.00171   0.02608
   D124       0.00186  -0.00004   0.00014   0.00002   0.00016   0.00202
   D125      -3.13140  -0.00009  -0.00019   0.00175   0.00156  -3.12983
   D126       3.12483  -0.00001  -0.00051   0.00104   0.00052   3.12535
   D127      -0.02290   0.00001  -0.00072   0.00226   0.00153  -0.02138
   D128      -0.00248   0.00003   0.00057   0.00014   0.00071  -0.00177
   D129       3.13297   0.00006   0.00036   0.00136   0.00171   3.13468
   D130       2.08771  -0.00014  -0.02141  -0.07201  -0.09346   1.99424
   D131      -0.00606  -0.00025  -0.02226  -0.07755  -0.09977  -0.10583
   D132      -2.09416  -0.00020  -0.02167  -0.07592  -0.09777  -2.19193
   D133       0.04853   0.00007  -0.02087  -0.06707  -0.08794  -0.03941
   D134      -2.04524  -0.00004  -0.02173  -0.07261  -0.09425  -2.13948
   D135       2.14985   0.00001  -0.02114  -0.07098  -0.09225   2.05760
   D136      -2.08052   0.00009  -0.02156  -0.07092  -0.09235  -2.17287
   D137       2.10890  -0.00003  -0.02242  -0.07647  -0.09866   2.01024
   D138       0.02080   0.00003  -0.02183  -0.07483  -0.09666  -0.07586
   D139      -2.10406   0.00019   0.01913   0.06675   0.08595  -2.01810
   D140       2.12807   0.00024   0.01918   0.06683   0.08619   2.21426
   D141      -0.03593   0.00019   0.02009   0.06786   0.08793   0.05200
   D142      -0.09683  -0.00005   0.01983   0.06286   0.08272  -0.01411
   D143      -2.14789  -0.00001   0.01988   0.06294   0.08295  -2.06493
   D144       1.97130  -0.00005   0.02079   0.06398   0.08470   2.05599
   D145       2.03762  -0.00010   0.02041   0.06616   0.08646   2.12408
   D146      -0.01343  -0.00005   0.02046   0.06624   0.08669   0.07326
   D147      -2.17743  -0.00010   0.02137   0.06728   0.08843  -2.08900
   D148       3.10429  -0.00005  -0.00176  -0.00592  -0.00769   3.09659
   D149      -0.01488  -0.00007  -0.00096  -0.00540  -0.00637  -0.02125
   D150       0.01360  -0.00002   0.00186   0.00287   0.00473   0.01833
   D151      -3.10557  -0.00003   0.00265   0.00339   0.00605  -3.09951
   D152      -3.10282   0.00003   0.00249   0.00718   0.00966  -3.09317
   D153       0.01845   0.00004   0.00180   0.00668   0.00847   0.02692
   D154      -0.01299   0.00003  -0.00120  -0.00161  -0.00281  -0.01580
   D155       3.10828   0.00004  -0.00189  -0.00211  -0.00400   3.10429
   D156       0.01493  -0.00008   0.01542   0.05037   0.06582   0.08075
   D157       2.06959  -0.00004   0.01689   0.05282   0.06967   2.13926
   D158      -2.05272  -0.00003   0.01574   0.05159   0.06741  -1.98532
   D159       2.10205   0.00008   0.01757   0.05824   0.07571   2.17776
   D160      -2.12646   0.00011   0.01904   0.06069   0.07955  -2.04692
   D161       0.03440   0.00012   0.01789   0.05945   0.07729   0.11169
   D162      -2.07469   0.00000   0.01519   0.05435   0.06968  -2.00501
   D163      -0.02002   0.00003   0.01666   0.05680   0.07352   0.05350
   D164       2.14085   0.00004   0.01551   0.05556   0.07126   2.21211
   D165       0.00012   0.00002  -0.00069   0.00023  -0.00047  -0.00035
   D166      -3.13728  -0.00001  -0.00121  -0.00020  -0.00141  -3.13869
   D167       3.13335   0.00007  -0.00036  -0.00152  -0.00188   3.13147
   D168      -0.00404   0.00004  -0.00088  -0.00195  -0.00283  -0.00687
   D169       0.00113  -0.00001  -0.00074  -0.00054  -0.00128  -0.00014
   D170       3.14001  -0.00002  -0.00032  -0.00159  -0.00190   3.13811
   D171      -3.13432  -0.00004  -0.00052  -0.00176  -0.00228  -3.13660
   D172       0.00455  -0.00005  -0.00009  -0.00280  -0.00290   0.00166
   D173       0.00198  -0.00001  -0.00117  -0.00281  -0.00398  -0.00200
   D174      -3.13734  -0.00003   0.00019  -0.00141  -0.00122  -3.13856
   D175       3.12103   0.00000  -0.00196  -0.00332  -0.00528   3.11575
   D176      -0.01830  -0.00001  -0.00061  -0.00191  -0.00252  -0.02082
   D177      -0.00319   0.00000  -0.00015   0.00033   0.00018  -0.00301
   D178       3.13641   0.00000  -0.00095  -0.00071  -0.00166   3.13476
   D179      -3.12434  -0.00002   0.00056   0.00084   0.00140  -3.12294
   D180       0.01526  -0.00001  -0.00024  -0.00020  -0.00044   0.01482
   D181      -0.00148   0.00000   0.00053  -0.00062  -0.00009  -0.00158
   D182      -3.14104   0.00001  -0.00073   0.00060  -0.00012  -3.14116
   D183       3.13590   0.00003   0.00105  -0.00019   0.00085   3.13675
   D184      -0.00366   0.00004  -0.00021   0.00103   0.00082  -0.00283
   D185       0.00086  -0.00001   0.00019   0.00078   0.00097   0.00182
   D186       3.14041  -0.00002   0.00144  -0.00045   0.00100   3.14141
   D187      -3.13801   0.00001  -0.00024   0.00183   0.00159  -3.13643
   D188       0.00154  -0.00001   0.00102   0.00060   0.00162   0.00316
   D189       3.07689   0.00006   0.00196   0.00778   0.00975   3.08663
   D190      -0.01812   0.00004  -0.00022   0.00141   0.00119  -0.01694
   D191      -0.06698   0.00008   0.00060   0.00637   0.00698  -0.06000
   D192       3.12119   0.00005  -0.00158   0.00000  -0.00158   3.11961
   D193      -3.07632  -0.00005  -0.00132  -0.00656  -0.00787  -3.08419
   D194       0.01872  -0.00003   0.00087  -0.00019   0.00068   0.01939
   D195       0.06727  -0.00006  -0.00051  -0.00551  -0.00602   0.06124
   D196      -3.12088  -0.00004   0.00167   0.00085   0.00252  -3.11836
         Item               Value     Threshold  Converged?
 Maximum Force            0.002865     0.000450     NO 
 RMS     Force            0.000441     0.000300     NO 
 Maximum Displacement     1.266803     0.001800     NO 
 RMS     Displacement     0.242930     0.001200     NO 
 Predicted change in Energy=-5.895892D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.406815   -1.325848    0.041882
      2         15           0        0.209625   -1.664041    2.700139
      3          8           0        0.387471   -1.320480    1.128651
      4          8           0        3.764964   -0.309578   -1.005151
      5          8           0        6.943449   -0.110473   -2.108774
      6          8           0       -4.313625   -2.353417   -0.295517
      7          8           0       -3.125773   -1.182844    1.435616
      8          8           0       -0.973664   -2.704963    2.804184
      9          8           0        1.486818   -2.569093    2.965554
     10          8           0        3.381888    0.117138    1.190585
     11          8           0        0.113879   -0.448072    3.494349
     12          7           0       -1.984988   -1.546370   -0.734530
     13          7           0        1.798868    0.731512   -0.458347
     14          7           0       -5.508771    3.769641   -1.991736
     15          6           0       -0.296482   -0.201392    0.617238
     16          6           0        0.710413    0.988012    0.452433
     17          6           0       -0.933103   -0.567415   -0.743395
     18          6           0       -1.763573   -2.716322   -1.555959
     19          6           0       -0.072501    2.258826    0.066298
     20          6           0       -0.699437   -3.701630   -1.047070
     21          6           0        0.709314    3.491491    0.356130
     22          6           0        5.106723   -0.690764   -0.661546
     23          6           0       -3.972594    0.128714   -0.537019
     24          6           0       -1.276571   -4.630667   -0.000786
     25          6           0       -0.169513   -4.502689   -2.219606
     26          6           0        5.457242   -1.911557   -1.517463
     27          6           0        2.971947    0.173195    0.020633
     28          6           0        6.079590    0.413893   -1.098660
     29          6           0        6.571959   -1.450472   -2.448678
     30          6           0        0.877814    3.911360    1.682254
     31          6           0        1.263876    4.246023   -0.681896
     32          6           0       -4.683894    0.185498   -1.747206
     33          6           0       -3.830002    1.320440    0.191389
     34          6           0        1.591780    5.074964    1.961823
     35          6           0        1.977948    5.409738   -0.398049
     36          6           0       -5.211948    1.367581   -2.229211
     37          6           0       -4.347521    2.519313   -0.259492
     38          6           0        2.141833    5.826030    0.922623
     39          6           0       -5.046664    2.575742   -1.496852
     40          1           0       -1.087135    0.128300    1.355703
     41          1           0        1.170138    1.176741    1.475418
     42          1           0       -0.105306   -0.933163   -1.417564
     43          1           0       -1.347526    0.393030   -1.173567
     44          1           0       -2.740502   -3.277358   -1.652887
     45          1           0       -1.466951   -2.368209   -2.589571
     46          1           0       -0.363911    2.234716   -1.014825
     47          1           0       -1.016110    2.272877    0.675032
     48          1           0        0.157070   -3.129072   -0.587726
     49          1           0        1.563073    0.532139   -1.404587
     50          1           0        5.182944   -0.904940    0.438601
     51          1           0       -1.677642   -4.056104    0.869599
     52          1           0       -0.481664   -5.318157    0.378844
     53          1           0       -2.101217   -5.247432   -0.432833
     54          1           0        0.312888   -3.832520   -2.971338
     55          1           0        0.590799   -5.239328   -1.863124
     56          1           0       -0.995332   -5.062743   -2.721156
     57          1           0        4.565392   -2.259470   -2.098326
     58          1           0        5.796441   -2.753710   -0.867816
     59          1           0        6.735442    0.746286   -0.254448
     60          1           0        5.539929    1.293521   -1.537014
     61          1           0        7.497971   -2.074228   -2.346463
     62          1           0        6.246540   -1.439132   -3.520481
     63          1           0        0.451944    3.313700    2.503664
     64          1           0        1.140707    3.918276   -1.724498
     65          1           0       -4.842643   -0.748765   -2.316478
     66          1           0       -3.303989    1.287966    1.164105
     67          1           0        1.722795    5.397634    3.005235
     68          1           0        2.415122    5.998127   -1.217968
     69          1           0       -5.765364    1.370678   -3.179902
     70          1           0       -4.219740    3.430163    0.344550
     71          1           0        2.705498    6.743988    1.144068
     72          1           0       -1.869123   -2.351797    2.803438
     73          1           0        2.232990   -2.113593    3.352951
     74          1           0       -5.536914    4.554385   -1.388266
     75          1           0       -6.140784    3.754697   -2.753851
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0938424      0.0629051      0.0486212
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2711.7744087684 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.686337926905     A.U. after   14 cycles
             Convg  =    0.9342D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.003426736    0.000842828    0.005925655
      2       15          -0.005582945   -0.000953453   -0.000589244
      3        8           0.004075411    0.000888292    0.000113891
      4        8           0.000115023    0.000085492    0.000136435
      5        8           0.000305359    0.000117912    0.000383094
      6        8           0.000494772    0.000109302   -0.000109484
      7        8           0.001339516    0.000501513   -0.002990518
      8        8           0.003445044   -0.001337255   -0.001252364
      9        8           0.000343395   -0.000707213    0.001358213
     10        8           0.000111135    0.000942903    0.001284504
     11        8           0.001497218    0.000659156    0.000424663
     12        7           0.000044508    0.000446248   -0.001803952
     13        7          -0.001466174    0.001960422   -0.000714344
     14        7           0.000515868   -0.000938378    0.000004752
     15        6          -0.002466907   -0.000365115    0.001276491
     16        6           0.001643096   -0.001278940    0.000928570
     17        6          -0.000269644    0.000379606   -0.001046908
     18        6           0.000483449   -0.001146030    0.000453126
     19        6          -0.001202820    0.000456064    0.000589941
     20        6          -0.000563237    0.000880950   -0.000111301
     21        6           0.000806317    0.000494382    0.001077229
     22        6          -0.000347197    0.000529743    0.001260782
     23        6           0.000574834    0.000100951   -0.000770370
     24        6          -0.000502922    0.000372498    0.000081696
     25        6          -0.000272625   -0.000026618    0.000045803
     26        6           0.000635992    0.000032790   -0.001682664
     27        6           0.000980066   -0.001800609   -0.001847539
     28        6          -0.000210760   -0.000671846   -0.000709608
     29        6          -0.000275613    0.000512661    0.000257104
     30        6          -0.000504018   -0.000314367   -0.000303657
     31        6          -0.000148313   -0.000404145   -0.000184656
     32        6          -0.000350968    0.000017414    0.000411832
     33        6          -0.000104356    0.000487855    0.000042159
     34        6           0.000258729    0.000241135    0.000094441
     35        6          -0.000135499   -0.000095976    0.000065309
     36        6           0.000106344    0.000306773   -0.000050523
     37        6          -0.000154440    0.000217810    0.000256897
     38        6           0.000013409   -0.000183865   -0.000195149
     39        6          -0.000148551    0.000455061    0.000018853
     40        1          -0.000179558    0.001190427    0.000263915
     41        1           0.000222365   -0.000069827    0.000275460
     42        1           0.000380832   -0.000286894    0.000400779
     43        1          -0.000005422   -0.000025617   -0.000403419
     44        1           0.000104871   -0.000479984   -0.000216167
     45        1          -0.000030551    0.000614030    0.000049391
     46        1           0.000346240   -0.000238081   -0.001220874
     47        1           0.001063427   -0.000068816    0.000284053
     48        1           0.000332840   -0.000309157   -0.000075165
     49        1          -0.000327379   -0.000120721    0.000081055
     50        1          -0.000015809   -0.000297436   -0.001080736
     51        1           0.000087840   -0.000520026   -0.000237799
     52        1           0.000202432   -0.000001768   -0.000225277
     53        1           0.000197645    0.000010539    0.000193541
     54        1          -0.000016780    0.000038764    0.000123419
     55        1           0.000153289   -0.000131609   -0.000032191
     56        1          -0.000024595   -0.000095864    0.000074260
     57        1          -0.000761449   -0.000337813    0.000453792
     58        1          -0.000267720    0.000176366    0.000331526
     59        1           0.000005981    0.000201342    0.000298491
     60        1          -0.000022899    0.000766615   -0.000034248
     61        1           0.000256694   -0.000509241    0.000371296
     62        1           0.000363609   -0.000093086   -0.000059187
     63        1          -0.000094853   -0.000106978   -0.000043066
     64        1          -0.000069220   -0.000138375   -0.000113288
     65        1          -0.000124954   -0.000054333   -0.000089637
     66        1          -0.000468754   -0.000048884    0.000196310
     67        1          -0.000117458   -0.000044925   -0.000026192
     68        1           0.000091563    0.000060847   -0.000043659
     69        1          -0.000029935   -0.000009542   -0.000097435
     70        1          -0.000090491   -0.000008680   -0.000108424
     71        1          -0.000012473    0.000103055    0.000079679
     72        1          -0.000093240   -0.000362812   -0.000593571
     73        1          -0.000578687   -0.000456885   -0.000756720
     74        1          -0.000123386   -0.000097915   -0.000014146
     75        1          -0.000009777   -0.000062669   -0.000134923
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005925655 RMS     0.000929646

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.008168073 RMS     0.000916780
 Search for a local minimum.
 Step number  23 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   22   23
 DE= -6.67D-04 DEPred=-5.90D-04 R= 1.13D+00
 SS=  1.41D+00  RLast= 8.94D-01 DXNew= 2.3494D+00 2.6811D+00
 Trust test= 1.13D+00 RLast= 8.94D-01 DXMaxT set to 2.35D+00
     Eigenvalues ---    0.00080   0.00152   0.00253   0.00336   0.00372
     Eigenvalues ---    0.00380   0.00417   0.00590   0.00650   0.00753
     Eigenvalues ---    0.00797   0.00868   0.00998   0.01114   0.01398
     Eigenvalues ---    0.01453   0.01554   0.01559   0.01597   0.01680
     Eigenvalues ---    0.01958   0.01980   0.02086   0.02137   0.02155
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02159   0.02169   0.02175   0.02330
     Eigenvalues ---    0.02431   0.02956   0.03103   0.03252   0.03477
     Eigenvalues ---    0.03792   0.03893   0.04085   0.04213   0.04411
     Eigenvalues ---    0.04622   0.04788   0.04868   0.05028   0.05156
     Eigenvalues ---    0.05210   0.05330   0.05391   0.05465   0.05541
     Eigenvalues ---    0.05578   0.05677   0.05685   0.05740   0.05750
     Eigenvalues ---    0.05830   0.05941   0.06143   0.06477   0.06625
     Eigenvalues ---    0.07094   0.07304   0.08438   0.08529   0.09203
     Eigenvalues ---    0.09761   0.09879   0.10184   0.10563   0.11047
     Eigenvalues ---    0.11471   0.11596   0.11873   0.12183   0.12731
     Eigenvalues ---    0.13454   0.13518   0.13839   0.14254   0.14828
     Eigenvalues ---    0.15059   0.15746   0.15941   0.15981   0.15992
     Eigenvalues ---    0.15996   0.15998   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16005   0.16011   0.16023   0.16057   0.16084
     Eigenvalues ---    0.16192   0.16481   0.16657   0.17317   0.17998
     Eigenvalues ---    0.19603   0.20078   0.20671   0.20858   0.20988
     Eigenvalues ---    0.21675   0.21995   0.22000   0.22002   0.22091
     Eigenvalues ---    0.22457   0.22765   0.22891   0.23291   0.23467
     Eigenvalues ---    0.23570   0.24747   0.24896   0.24969   0.24980
     Eigenvalues ---    0.25029   0.25440   0.26048   0.27779   0.28766
     Eigenvalues ---    0.28813   0.29238   0.29490   0.29546   0.29847
     Eigenvalues ---    0.30556   0.30948   0.31261   0.31780   0.32130
     Eigenvalues ---    0.33682   0.33872   0.33967   0.34046   0.34079
     Eigenvalues ---    0.34100   0.34155   0.34161   0.34180   0.34211
     Eigenvalues ---    0.34216   0.34231   0.34232   0.34242   0.34270
     Eigenvalues ---    0.34333   0.34373   0.34393   0.34459   0.34498
     Eigenvalues ---    0.34646   0.34845   0.35085   0.35160   0.35175
     Eigenvalues ---    0.35185   0.35216   0.35253   0.35270   0.35271
     Eigenvalues ---    0.35279   0.35996   0.36175   0.37710   0.38938
     Eigenvalues ---    0.39238   0.41741   0.42081   0.42137   0.42375
     Eigenvalues ---    0.44314   0.44585   0.45123   0.45496   0.45752
     Eigenvalues ---    0.46094   0.46414   0.46446   0.46468   0.46481
     Eigenvalues ---    0.46487   0.46497   0.46704   0.46960   0.48026
     Eigenvalues ---    0.48270   0.48557   0.49862   0.51079   0.51329
     Eigenvalues ---    0.58861   0.62187   0.69170   0.75422   0.82985
     Eigenvalues ---    0.91276   0.94602   0.97299   1.686181000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-3.97089968D-04.
 DIIS coeffs:      0.95962     -0.16237      0.27268     -0.55329      0.48335
 Iteration  1 RMS(Cart)=  0.17415509 RMS(Int)=  0.00273107
 Iteration  2 RMS(Cart)=  0.00829948 RMS(Int)=  0.00011344
 Iteration  3 RMS(Cart)=  0.00001540 RMS(Int)=  0.00011329
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011329
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66715   0.00048   0.00007  -0.00224  -0.00217   2.66498
    R2        2.70034  -0.00322  -0.00285  -0.00239  -0.00524   2.69510
    R3        3.08959  -0.00020   0.00240  -0.00129   0.00112   3.09071
    R4        3.14569  -0.00039   0.00204  -0.00107   0.00097   3.14666
    R5        3.05835  -0.00237  -0.00386   0.00019  -0.00367   3.05468
    R6        2.98464   0.00164   0.00137  -0.00106   0.00031   2.98495
    R7        3.00032  -0.00070  -0.00007  -0.00093  -0.00100   2.99931
    R8        2.75052  -0.00049  -0.00042  -0.00021  -0.00063   2.74990
    R9        2.66022  -0.00347  -0.00027  -0.00280  -0.00307   2.65715
   R10        2.71469   0.00049   0.00000   0.00308   0.00309   2.71778
   R11        2.61451   0.00031   0.00040   0.00033   0.00073   2.61524
   R12        2.70009  -0.00046   0.00067  -0.00016   0.00037   2.70046
   R13        2.70511  -0.00019   0.00079  -0.00096  -0.00038   2.70472
   R14        1.81903  -0.00003  -0.00058  -0.00030  -0.00088   1.81815
   R15        1.80697   0.00043  -0.00008  -0.00003  -0.00011   1.80686
   R16        2.34507   0.00126  -0.00003   0.00223   0.00220   2.34727
   R17        2.71549  -0.00064  -0.00140   0.00012  -0.00128   2.71421
   R18        2.73362  -0.00065  -0.00158  -0.00027  -0.00185   2.73176
   R19        2.72543   0.00183   0.00250  -0.00014   0.00235   2.72779
   R20        2.61661  -0.00098   0.00223  -0.00244  -0.00021   2.61640
   R21        1.88094  -0.00022   0.00039  -0.00129  -0.00090   1.88003
   R22        2.59371   0.00116   0.00221  -0.00345  -0.00124   2.59247
   R23        1.87149   0.00009   0.00027  -0.00185  -0.00158   1.86991
   R24        1.87119   0.00009   0.00030  -0.00194  -0.00164   1.86956
   R25        2.96132  -0.00086   0.00057  -0.00246  -0.00189   2.95943
   R26        2.92180  -0.00077   0.00211   0.00077   0.00288   2.92468
   R27        2.13728  -0.00023  -0.00030   0.00062   0.00032   2.13759
   R28        2.91350   0.00033   0.00170   0.00009   0.00179   2.91530
   R29        2.14920   0.00009  -0.00008   0.00126   0.00118   2.15038
   R30        2.13256  -0.00061  -0.00008  -0.00101  -0.00108   2.13148
   R31        2.13735   0.00010   0.00029   0.00079   0.00108   2.13844
   R32        2.90440   0.00040  -0.00045   0.00090   0.00046   2.90485
   R33        2.13677  -0.00007   0.00007   0.00065   0.00072   2.13748
   R34        2.13591  -0.00029  -0.00023  -0.00011  -0.00034   2.13557
   R35        2.81227   0.00028   0.00040  -0.00084  -0.00045   2.81182
   R36        2.11643   0.00127   0.00029   0.00169   0.00198   2.11841
   R37        2.12218   0.00096   0.00078   0.00142   0.00220   2.12438
   R38        2.86024  -0.00022  -0.00075  -0.00079  -0.00154   2.85870
   R39        2.86426  -0.00027  -0.00092   0.00004  -0.00088   2.86338
   R40        2.13164  -0.00023  -0.00022   0.00084   0.00062   2.13226
   R41        2.64783   0.00000   0.00049   0.00047   0.00096   2.64880
   R42        2.64180   0.00073   0.00004   0.00014   0.00018   2.64198
   R43        2.89430   0.00021   0.00187  -0.00065   0.00145   2.89575
   R44        2.90170  -0.00014   0.00152  -0.00026   0.00138   2.90309
   R45        2.12290  -0.00109   0.00030   0.00035   0.00065   2.12355
   R46        2.65486  -0.00048  -0.00025  -0.00085  -0.00110   2.65376
   R47        2.65311   0.00001  -0.00009   0.00078   0.00070   2.65381
   R48        2.11155   0.00003   0.00009  -0.00015  -0.00006   2.11149
   R49        2.11163  -0.00016   0.00000   0.00083   0.00084   2.11246
   R50        2.11033   0.00012   0.00069   0.00106   0.00176   2.11209
   R51        2.11019  -0.00010   0.00013   0.00054   0.00068   2.11086
   R52        2.11091  -0.00020   0.00011   0.00035   0.00046   2.11137
   R53        2.11040  -0.00008   0.00017   0.00050   0.00067   2.11108
   R54        2.87981  -0.00068   0.00086  -0.00068   0.00016   2.87997
   R55        2.11602  -0.00091   0.00030  -0.00012   0.00018   2.11620
   R56        2.10967   0.00036   0.00023   0.00127   0.00150   2.11117
   R57        2.11558   0.00017   0.00006   0.00118   0.00124   2.11683
   R58        2.11880  -0.00069   0.00025  -0.00028  -0.00002   2.11878
   R59        2.11870  -0.00059   0.00029  -0.00016   0.00013   2.11882
   R60        2.11682   0.00023   0.00012   0.00104   0.00116   2.11798
   R61        2.63336  -0.00012  -0.00007  -0.00053  -0.00061   2.63275
   R62        2.08151  -0.00013   0.00004  -0.00023  -0.00019   2.08132
   R63        2.63527  -0.00001   0.00012   0.00079   0.00091   2.63618
   R64        2.07836   0.00007   0.00016   0.00048   0.00064   2.07900
   R65        2.61062   0.00006   0.00040  -0.00038   0.00001   2.61063
   R66        2.08908  -0.00004   0.00039  -0.00033   0.00006   2.08914
   R67        2.61057   0.00010   0.00024  -0.00023   0.00002   2.61059
   R68        2.09062   0.00042   0.00012   0.00133   0.00145   2.09207
   R69        2.63655   0.00003   0.00007   0.00063   0.00070   2.63725
   R70        2.07869   0.00002   0.00015   0.00033   0.00048   2.07917
   R71        2.63502  -0.00017  -0.00020  -0.00067  -0.00087   2.63415
   R72        2.07835  -0.00003   0.00015   0.00036   0.00051   2.07885
   R73        2.68801   0.00034   0.00011   0.00161   0.00172   2.68973
   R74        2.07878   0.00006   0.00011   0.00023   0.00034   2.07912
   R75        2.68783   0.00043   0.00031   0.00154   0.00185   2.68968
   R76        2.07942  -0.00003   0.00005   0.00034   0.00039   2.07981
   R77        2.07819  -0.00005   0.00014   0.00040   0.00053   2.07872
    A1        2.01793  -0.00037   0.00055   0.00220   0.00281   2.02073
    A2        1.92519   0.00053  -0.00003  -0.00044  -0.00040   1.92478
    A3        1.91205   0.00048  -0.00238   0.00564   0.00329   1.91534
    A4        1.88141  -0.00006   0.00683   0.00101   0.00783   1.88923
    A5        1.89504   0.00050  -0.00274  -0.00502  -0.00777   1.88727
    A6        1.82171  -0.00118  -0.00269  -0.00420  -0.00688   1.81483
    A7        1.86106  -0.00586  -0.01365   0.00999  -0.00358   1.85748
    A8        1.76699   0.00182   0.00519  -0.00815  -0.00310   1.76388
    A9        1.93876   0.00174   0.01053  -0.01676  -0.00589   1.93288
   A10        1.78849   0.00390   0.00889  -0.00315   0.00544   1.79393
   A11        2.05484  -0.00110  -0.00693   0.00379  -0.00335   2.05150
   A12        2.02408  -0.00047  -0.00368   0.01367   0.01022   2.03430
   A13        2.05796  -0.00817  -0.00542   0.01299   0.00756   2.06552
   A14        2.03824   0.00115  -0.00007   0.00659   0.00652   2.04477
   A15        1.93318   0.00008   0.00011  -0.00008   0.00043   1.93360
   A16        2.04328  -0.00069  -0.00156  -0.00894  -0.01050   2.03278
   A17        2.00856  -0.00010  -0.00128  -0.00087  -0.00216   2.00641
   A18        2.15033  -0.00242   0.00380   0.00152   0.00532   2.15566
   A19        2.10815   0.00106  -0.00209  -0.00240  -0.00451   2.10363
   A20        2.02133   0.00141  -0.00266   0.00378   0.00109   2.02242
   A21        2.08592  -0.00002   0.00071  -0.00370  -0.00301   2.08291
   A22        2.04562   0.00035  -0.00016  -0.00035  -0.00052   2.04510
   A23        2.03620  -0.00045   0.00134  -0.00388  -0.00256   2.03365
   A24        2.07045   0.00004  -0.00097   0.00497   0.00396   2.07441
   A25        2.07063   0.00007  -0.00105   0.00525   0.00416   2.07479
   A26        2.05197  -0.00002  -0.00137   0.00669   0.00528   2.05724
   A27        1.90647   0.00128  -0.00279   0.00041  -0.00239   1.90408
   A28        1.90875  -0.00099   0.00152  -0.00515  -0.00365   1.90510
   A29        1.91153  -0.00113  -0.00095  -0.00543  -0.00637   1.90516
   A30        1.93017   0.00156   0.00439  -0.00054   0.00383   1.93401
   A31        1.87192   0.00011  -0.00071   0.00397   0.00325   1.87518
   A32        1.93452  -0.00080  -0.00158   0.00678   0.00520   1.93972
   A33        2.00022  -0.00089   0.00347  -0.00681  -0.00337   1.99685
   A34        1.95161   0.00078   0.00206   0.00457   0.00662   1.95823
   A35        1.86761   0.00017  -0.00331   0.00371   0.00036   1.86797
   A36        1.90252   0.00027  -0.00260   0.00502   0.00241   1.90493
   A37        1.86616  -0.00023  -0.00179  -0.00787  -0.00968   1.85648
   A38        1.86896  -0.00010   0.00197   0.00119   0.00316   1.87211
   A39        2.04570  -0.00578   0.00118  -0.00384  -0.00265   2.04304
   A40        1.89636   0.00073  -0.00124   0.00384   0.00260   1.89896
   A41        1.88876   0.00256  -0.00201  -0.00054  -0.00255   1.88621
   A42        1.87592   0.00335   0.00043   0.00068   0.00111   1.87703
   A43        1.85932   0.00014   0.00152   0.00242   0.00395   1.86327
   A44        1.89313  -0.00082   0.00014  -0.00272  -0.00258   1.89055
   A45        2.02245  -0.00047  -0.00098  -0.00240  -0.00337   2.01908
   A46        1.89413  -0.00019  -0.00064  -0.00031  -0.00095   1.89318
   A47        1.88636   0.00062   0.00103   0.00192   0.00295   1.88932
   A48        1.88441   0.00054   0.00127   0.00308   0.00435   1.88875
   A49        1.89498  -0.00031  -0.00070   0.00045  -0.00025   1.89473
   A50        1.87671  -0.00020   0.00008  -0.00289  -0.00282   1.87389
   A51        1.94678   0.00068   0.00386   0.00015   0.00401   1.95079
   A52        1.93494  -0.00015  -0.00262  -0.00006  -0.00269   1.93225
   A53        1.87679  -0.00019   0.00083  -0.00169  -0.00085   1.87593
   A54        1.92040  -0.00029  -0.00138  -0.00146  -0.00284   1.91755
   A55        1.90233  -0.00006  -0.00010   0.00242   0.00235   1.90468
   A56        1.88063  -0.00001  -0.00068   0.00072   0.00004   1.88066
   A57        1.93732  -0.00028  -0.00045  -0.00014  -0.00059   1.93673
   A58        1.90154   0.00011  -0.00020   0.00186   0.00166   1.90320
   A59        1.91256  -0.00009  -0.00066  -0.00047  -0.00114   1.91142
   A60        1.92162   0.00028   0.00069   0.00154   0.00224   1.92386
   A61        1.89609   0.00005   0.00052  -0.00342  -0.00290   1.89319
   A62        1.89421  -0.00006   0.00010   0.00062   0.00073   1.89494
   A63        2.08944   0.00083   0.00195   0.00026   0.00222   2.09166
   A64        2.10697  -0.00033  -0.00141   0.00013  -0.00127   2.10570
   A65        2.08669  -0.00050  -0.00061  -0.00036  -0.00097   2.08572
   A66        1.86668  -0.00002  -0.00019   0.00006  -0.00039   1.86630
   A67        1.91005   0.00001   0.00059  -0.00267  -0.00228   1.90777
   A68        1.92645   0.00012   0.00001   0.00310   0.00327   1.92972
   A69        1.84350  -0.00014  -0.00102  -0.00091  -0.00115   1.84234
   A70        1.96036   0.00005   0.00049  -0.00025   0.00002   1.96038
   A71        1.95298  -0.00003   0.00008   0.00039   0.00023   1.95321
   A72        2.10246   0.00069   0.00062   0.00288   0.00351   2.10597
   A73        2.12558  -0.00093  -0.00056  -0.00413  -0.00468   2.12090
   A74        2.05334   0.00025   0.00005   0.00119   0.00125   2.05459
   A75        1.93875  -0.00082  -0.00142  -0.00446  -0.00588   1.93287
   A76        1.91903   0.00011  -0.00001   0.00058   0.00056   1.91959
   A77        1.93171   0.00034   0.00021   0.00192   0.00214   1.93385
   A78        1.88290   0.00044   0.00173   0.00015   0.00188   1.88478
   A79        1.89684   0.00006  -0.00090   0.00083  -0.00006   1.89678
   A80        1.89331  -0.00012   0.00044   0.00106   0.00150   1.89481
   A81        1.93332  -0.00007  -0.00042  -0.00079  -0.00121   1.93211
   A82        1.91731   0.00007   0.00003   0.00061   0.00064   1.91795
   A83        1.93257  -0.00012  -0.00029  -0.00052  -0.00081   1.93176
   A84        1.89291   0.00001   0.00034   0.00024   0.00058   1.89349
   A85        1.89451   0.00008   0.00016   0.00014   0.00030   1.89481
   A86        1.89223   0.00003   0.00019   0.00036   0.00055   1.89278
   A87        1.84183   0.00000  -0.00049   0.00006   0.00040   1.84223
   A88        1.93400  -0.00010  -0.00015   0.00190   0.00150   1.93550
   A89        1.92369  -0.00014   0.00100  -0.00097  -0.00022   1.92347
   A90        1.93866   0.00007   0.00014   0.00136   0.00125   1.93991
   A91        1.94076   0.00004   0.00037  -0.00059  -0.00045   1.94031
   A92        1.88544   0.00013  -0.00083  -0.00168  -0.00238   1.88307
   A93        2.08735   0.00024  -0.00095   0.00295   0.00175   2.08910
   A94        1.94962   0.00011   0.00045   0.00094   0.00113   1.95075
   A95        2.24491  -0.00031   0.00030  -0.00171  -0.00166   2.24325
   A96        1.89683  -0.00001  -0.00091   0.00057   0.00029   1.89712
   A97        1.86280   0.00017  -0.00068   0.00135   0.00045   1.86325
   A98        1.87814   0.00001   0.00087  -0.00198  -0.00131   1.87683
   A99        1.94992  -0.00025   0.00096  -0.00093  -0.00009   1.94983
   A100       1.95060  -0.00016  -0.00010   0.00194   0.00170   1.95230
   A101       1.92182   0.00025  -0.00018  -0.00101  -0.00113   1.92069
   A102       1.90494   0.00007  -0.00011  -0.00056  -0.00028   1.90466
   A103       1.85959  -0.00013   0.00012  -0.00056  -0.00058   1.85902
   A104       1.86827   0.00009  -0.00033   0.00072   0.00026   1.86853
   A105       1.96072  -0.00002   0.00033   0.00094   0.00119   1.96190
   A106       1.95545  -0.00023  -0.00006  -0.00022  -0.00035   1.95510
   A107       1.91007   0.00024   0.00002  -0.00035  -0.00029   1.90978
   A108       2.09637   0.00024   0.00020   0.00005   0.00026   2.09662
   A109       2.09059  -0.00004   0.00061  -0.00030   0.00032   2.09090
   A110       2.09619  -0.00020  -0.00080   0.00022  -0.00058   2.09561
   A111       2.09715   0.00020   0.00041   0.00028   0.00069   2.09784
   A112       2.09281   0.00009   0.00005   0.00038   0.00042   2.09323
   A113       2.09321  -0.00029  -0.00045  -0.00065  -0.00110   2.09211
   A114       2.12782   0.00005  -0.00010   0.00019   0.00009   2.12791
   A115       2.07388  -0.00001  -0.00001   0.00088   0.00086   2.07474
   A116       2.08125  -0.00005   0.00012  -0.00104  -0.00091   2.08034
   A117       2.12853  -0.00015   0.00011  -0.00106  -0.00095   2.12757
   A118       2.07093   0.00021   0.00046   0.00092   0.00138   2.07231
   A119       2.08353  -0.00005  -0.00056   0.00021  -0.00035   2.08318
   A120       2.09678   0.00012   0.00014   0.00024   0.00038   2.09716
   A121       2.09009   0.00006   0.00007   0.00043   0.00050   2.09059
   A122       2.09631  -0.00018  -0.00021  -0.00067  -0.00088   2.09543
   A123       2.09682  -0.00001   0.00001  -0.00021  -0.00020   2.09662
   A124       2.09236  -0.00011  -0.00015  -0.00026  -0.00041   2.09195
   A125       2.09400   0.00012   0.00014   0.00047   0.00061   2.09460
   A126       2.09753   0.00002   0.00025  -0.00042  -0.00016   2.09737
   A127       2.09006  -0.00003  -0.00024   0.00029   0.00005   2.09011
   A128       2.09558   0.00000  -0.00001   0.00013   0.00012   2.09570
   A129       2.09729   0.00008   0.00003   0.00040   0.00042   2.09772
   A130       2.08943  -0.00002   0.00011  -0.00041  -0.00030   2.08913
   A131       2.09646  -0.00006  -0.00013   0.00002  -0.00012   2.09634
   A132       2.09256  -0.00005  -0.00016   0.00000  -0.00016   2.09240
   A133       2.09605  -0.00008  -0.00005  -0.00033  -0.00038   2.09567
   A134       2.09458   0.00013   0.00022   0.00032   0.00053   2.09511
   A135       2.11070   0.00011   0.00021   0.00001   0.00022   2.11092
   A136       2.11026   0.00014   0.00008   0.00030   0.00038   2.11064
   A137       2.06159  -0.00025  -0.00032  -0.00025  -0.00056   2.06102
    D1        2.98234  -0.00011   0.02041  -0.07173  -0.05127   2.93107
    D2       -0.06726  -0.00091   0.02892  -0.11135  -0.08245  -0.14971
    D3       -1.08283  -0.00026   0.02613  -0.06854  -0.04240  -1.12523
    D4        2.15076  -0.00106   0.03463  -0.10816  -0.07358   2.07718
    D5        0.92991  -0.00028   0.02462  -0.07580  -0.05114   0.87877
    D6       -2.11968  -0.00108   0.03313  -0.11543  -0.08233  -2.20201
    D7       -0.59766   0.00004   0.02915  -0.07204  -0.04288  -0.64054
    D8        2.47793   0.00021   0.03170  -0.07307  -0.04136   2.43657
    D9       -2.81626  -0.00018   0.03192  -0.07519  -0.04325  -2.85951
   D10        0.25933  -0.00001   0.03448  -0.07623  -0.04173   0.21760
   D11        1.46377   0.00025   0.02664  -0.07210  -0.04549   1.41828
   D12       -1.74382   0.00042   0.02920  -0.07313  -0.04397  -1.78779
   D13        1.62974  -0.00277  -0.03923   0.13227   0.09320   1.72294
   D14       -2.78928   0.00039  -0.03239   0.12880   0.09689  -2.69239
   D15       -0.62995   0.00178  -0.02695   0.13177   0.10419  -0.52576
   D16       -1.44545   0.00202  -0.04655   0.12830   0.08236  -1.36309
   D17        2.98893   0.00043  -0.05018   0.13521   0.08486   3.07379
   D18        0.74554  -0.00149  -0.04764   0.11704   0.06895   0.81449
   D19        1.71071   0.00203   0.03947  -0.13136  -0.09170   1.61900
   D20       -2.65177  -0.00251   0.02936  -0.12414  -0.09490  -2.74667
   D21       -0.38920  -0.00110   0.02476  -0.11231  -0.08761  -0.47681
   D22        1.78781   0.00046   0.01576  -0.07331  -0.05757   1.73025
   D23       -2.38074   0.00257   0.02033  -0.07691  -0.05660  -2.43734
   D24       -0.25759   0.00024   0.01873  -0.07523  -0.05648  -0.31407
   D25        2.51609   0.00012   0.00725  -0.01843  -0.01152   2.50456
   D26       -1.77805  -0.00005   0.00624  -0.02077  -0.01419  -1.79223
   D27        0.37868   0.00000   0.00676  -0.02001  -0.01326   0.36542
   D28       -0.14061  -0.00030   0.00447  -0.02457  -0.02013  -0.16075
   D29        2.95084   0.00059   0.00027   0.01740   0.01770   2.96855
   D30        0.06712  -0.00001   0.01048  -0.01706  -0.00659   0.06054
   D31        2.17262  -0.00021   0.01074  -0.01707  -0.00627   2.16635
   D32       -2.04808   0.00018   0.01062  -0.01856  -0.00803  -2.05610
   D33       -0.09370   0.00000   0.00381  -0.00452  -0.00074  -0.09444
   D34       -2.21474   0.00007   0.00340  -0.00501  -0.00166  -2.21640
   D35        2.02616  -0.00019   0.00348  -0.00468  -0.00117   2.02499
   D36        1.09299  -0.00312  -0.01141  -0.02560  -0.03709   1.05590
   D37       -3.06069  -0.00222  -0.01101  -0.02431  -0.03541  -3.09610
   D38       -1.00841  -0.00138  -0.01264  -0.02574  -0.03847  -1.04688
   D39       -2.13638  -0.00236  -0.01954   0.01191  -0.00753  -2.14391
   D40       -0.00688  -0.00146  -0.01913   0.01320  -0.00584  -0.01272
   D41        2.04540  -0.00062  -0.02077   0.01177  -0.00890   2.03650
   D42       -1.98059   0.00024   0.00122   0.04036   0.04145  -1.93914
   D43        0.14194   0.00048   0.00171   0.04249   0.04407   0.18601
   D44        2.17226   0.00048   0.00201   0.03994   0.04182   2.21407
   D45        1.24649  -0.00031   0.00855   0.00363   0.01231   1.25880
   D46       -2.91416  -0.00007   0.00904   0.00576   0.01493  -2.89923
   D47       -0.88384  -0.00007   0.00934   0.00321   0.01268  -0.87117
   D48       -1.56678   0.00103   0.00526   0.07080   0.07607  -1.49072
   D49        2.54011   0.00073   0.00432   0.06564   0.06996   2.61008
   D50        0.49880   0.00033   0.00283   0.05945   0.06226   0.56107
   D51        1.06099   0.00067   0.00963   0.05337   0.06300   1.12398
   D52       -1.11530   0.00037   0.00868   0.04820   0.05689  -1.05841
   D53        3.12657  -0.00004   0.00719   0.04202   0.04920  -3.10742
   D54        2.87824  -0.00035  -0.00111  -0.00182  -0.00291   2.87533
   D55       -0.31916   0.00067  -0.00583   0.04508   0.03924  -0.27992
   D56        0.24778  -0.00021  -0.00503   0.01452   0.00950   0.25727
   D57       -2.94962   0.00080  -0.00976   0.06142   0.05164  -2.89798
   D58        2.93680   0.00014  -0.00375   0.02204   0.01830   2.95509
   D59       -0.24388   0.00008  -0.00447   0.02397   0.01952  -0.22436
   D60        0.24886  -0.00007   0.00351  -0.01968  -0.01618   0.23267
   D61       -2.93182  -0.00012   0.00279  -0.01775  -0.01496  -2.94678
   D62        1.06519  -0.00011  -0.01365  -0.06432  -0.07795   0.98723
   D63       -3.01602   0.00048  -0.01040  -0.05929  -0.06969  -3.08571
   D64       -1.00122   0.00037  -0.01035  -0.05953  -0.06989  -1.07111
   D65       -1.03637  -0.00068  -0.01642  -0.05788  -0.07430  -1.11067
   D66        1.16560  -0.00009  -0.01318  -0.05285  -0.06604   1.09957
   D67       -3.10277  -0.00020  -0.01313  -0.05308  -0.06624   3.11418
   D68        3.13546  -0.00069  -0.01671  -0.06831  -0.08500   3.05046
   D69       -0.94576  -0.00010  -0.01346  -0.06328  -0.07673  -1.02249
   D70        1.06905  -0.00021  -0.01341  -0.06351  -0.07693   0.99212
   D71        1.15387  -0.00226   0.01101  -0.01446  -0.00345   1.15041
   D72       -0.98618  -0.00188   0.01149  -0.01741  -0.00593  -0.99210
   D73       -3.01249  -0.00263   0.01037  -0.01580  -0.00545  -3.01794
   D74       -3.02912  -0.00033   0.01123  -0.01758  -0.00636  -3.03548
   D75        1.11402   0.00005   0.01172  -0.02054  -0.00883   1.10519
   D76       -0.91229  -0.00069   0.01059  -0.01893  -0.00835  -0.92064
   D77       -0.95536   0.00030   0.01220  -0.00865   0.00356  -0.95180
   D78       -3.09541   0.00068   0.01268  -0.01161   0.00109  -3.09431
   D79        1.16147  -0.00006   0.01156  -0.01000   0.00157   1.16304
   D80       -1.26173  -0.00036   0.01030  -0.06450  -0.05420  -1.31593
   D81        0.88491  -0.00036   0.00935  -0.06631  -0.05695   0.82796
   D82        2.93662  -0.00057   0.00758  -0.06649  -0.05889   2.87773
   D83        2.79177   0.00001   0.00625  -0.06286  -0.05662   2.73514
   D84       -1.34477   0.00002   0.00530  -0.06467  -0.05938  -1.40415
   D85        0.70694  -0.00019   0.00352  -0.06484  -0.06132   0.64562
   D86        0.77876   0.00020   0.00864  -0.05679  -0.04816   0.73060
   D87        2.92541   0.00021   0.00769  -0.05860  -0.05091   2.87450
   D88       -1.30606   0.00000   0.00591  -0.05877  -0.05286  -1.35892
   D89        1.43840  -0.00030  -0.00294  -0.00941  -0.01235   1.42605
   D90       -2.72593  -0.00006  -0.00249  -0.00635  -0.00884  -2.73478
   D91       -0.65587  -0.00013  -0.00288  -0.00476  -0.00764  -0.66351
   D92       -0.68930  -0.00015  -0.00241  -0.00975  -0.01216  -0.70146
   D93        1.42954   0.00008  -0.00196  -0.00669  -0.00865   1.42089
   D94       -2.78358   0.00002  -0.00235  -0.00510  -0.00745  -2.79102
   D95       -2.71902  -0.00005  -0.00281  -0.00822  -0.01103  -2.73005
   D96       -0.60018   0.00019  -0.00236  -0.00516  -0.00752  -0.60769
   D97        1.46989   0.00012  -0.00274  -0.00357  -0.00632   1.46357
   D98       -1.27805   0.00017   0.01359   0.00242   0.01601  -1.26204
   D99        1.87803   0.00014   0.01667   0.00022   0.01688   1.89491
   D100       2.85022   0.00009   0.01526   0.00344   0.01869   2.86891
   D101      -0.27689   0.00006   0.01834   0.00123   0.01956  -0.25733
   D102       0.79158   0.00031   0.01693   0.00197   0.01891   0.81049
   D103      -2.33552   0.00028   0.02001  -0.00023   0.01978  -2.31574
   D104      -1.02905   0.00021  -0.00026  -0.02768  -0.02794  -1.05699
   D105      -3.11200   0.00011  -0.00150  -0.02541  -0.02692  -3.13892
   D106       1.07975  -0.00003  -0.00218  -0.02833  -0.03051   1.04924
   D107      -3.13607   0.00007  -0.00017  -0.03096  -0.03113   3.11598
   D108       1.06416  -0.00003  -0.00142  -0.02869  -0.03011   1.03406
   D109      -1.02727  -0.00017  -0.00209  -0.03160  -0.03370  -1.06097
   D110       1.07500  -0.00004  -0.00102  -0.03056  -0.03157   1.04343
   D111      -1.00795  -0.00014  -0.00227  -0.02829  -0.03055  -1.03850
   D112      -3.09939  -0.00029  -0.00294  -0.03120  -0.03415  -3.13353
   D113       1.07114   0.00003   0.00645   0.00071   0.00715   1.07829
   D114      -3.12120   0.00004   0.00663   0.00089   0.00752  -3.11368
   D115      -1.03168   0.00005   0.00671   0.00140   0.00811  -1.02357
   D116      -3.08366  -0.00008   0.00620   0.00272   0.00892  -3.07474
   D117      -0.99282  -0.00006   0.00638   0.00290   0.00929  -0.98353
   D118       1.09671  -0.00005   0.00646   0.00341   0.00987   1.10658
   D119      -1.01039   0.00011   0.00730  -0.00016   0.00714  -1.00325
   D120       1.08045   0.00012   0.00749   0.00003   0.00751   1.08796
   D121      -3.11321   0.00013   0.00756   0.00053   0.00809  -3.10511
   D122      -3.12526  -0.00003   0.00142  -0.00188  -0.00048  -3.12573
   D123       0.02608  -0.00001  -0.00107   0.00107   0.00000   0.02608
   D124       0.00202  -0.00001  -0.00164   0.00030  -0.00134   0.00068
   D125      -3.12983   0.00002  -0.00413   0.00326  -0.00086  -3.13069
   D126       3.12535   0.00003  -0.00125   0.00171   0.00044   3.12579
   D127      -0.02138   0.00004  -0.00119   0.00267   0.00146  -0.01992
   D128      -0.00177  -0.00001   0.00177  -0.00050   0.00127  -0.00050
   D129       3.13468   0.00000   0.00183   0.00046   0.00229   3.13698
   D130       1.99424  -0.00007   0.02168  -0.03614  -0.01444   1.97981
   D131      -0.10583  -0.00010   0.02188  -0.03884  -0.01700  -0.12282
   D132      -2.19193  -0.00011   0.02237  -0.03733  -0.01485  -2.20678
   D133      -0.03941   0.00000   0.02157  -0.03268  -0.01109  -0.05051
   D134      -2.13948  -0.00004   0.02177  -0.03538  -0.01365  -2.15314
   D135       2.05760  -0.00004   0.02227  -0.03387  -0.01151   2.04609
   D136      -2.17287   0.00009   0.02187  -0.03241  -0.01063  -2.18350
   D137       2.01024   0.00006   0.02206  -0.03511  -0.01319   1.99705
   D138      -0.07586   0.00006   0.02256  -0.03360  -0.01104  -0.08690
   D139      -2.01810   0.00010  -0.01967   0.03292   0.01320  -2.00490
   D140       2.21426   0.00003  -0.01882   0.03145   0.01252   2.22678
   D141       0.05200   0.00001  -0.01923   0.03202   0.01280   0.06480
   D142      -0.01411   0.00001  -0.02013   0.03126   0.01109  -0.00302
   D143      -2.06493  -0.00006  -0.01929   0.02979   0.01041  -2.05453
   D144       2.05599  -0.00008  -0.01970   0.03036   0.01069   2.06668
   D145       2.12408  -0.00004  -0.02015   0.03059   0.01049   2.13458
   D146       0.07326  -0.00010  -0.01931   0.02912   0.00981   0.08307
   D147      -2.08900  -0.00013  -0.01972   0.02968   0.01009  -2.07891
   D148       3.09659   0.00002   0.00081  -0.00270  -0.00189   3.09470
   D149      -0.02125  -0.00003   0.00024  -0.00402  -0.00379  -0.02504
   D150       0.01833  -0.00010  -0.00162  -0.00150  -0.00313   0.01520
   D151      -3.09951  -0.00014  -0.00220  -0.00282  -0.00503  -3.10454
   D152      -3.09317  -0.00011  -0.00093   0.00266   0.00173  -3.09144
   D153       0.02692   0.00004  -0.00041   0.00662   0.00620   0.03312
   D154      -0.01580   0.00007   0.00157   0.00172   0.00329  -0.01250
   D155       3.10429   0.00022   0.00209   0.00568   0.00777   3.11206
   D156       0.08075   0.00000  -0.01631   0.02396   0.00767   0.08842
   D157       2.13926  -0.00014  -0.01603   0.02348   0.00750   2.14676
   D158      -1.98532  -0.00002  -0.01579   0.02357   0.00774  -1.97757
   D159       2.17776  -0.00008  -0.01670   0.02702   0.01040   2.18816
   D160      -2.04692  -0.00022  -0.01642   0.02654   0.01023  -2.03669
   D161       0.11169  -0.00010  -0.01618   0.02663   0.01048   0.12217
   D162      -2.00501   0.00015  -0.01742   0.02541   0.00793  -1.99708
   D163       0.05350   0.00002  -0.01714   0.02493   0.00775   0.06126
   D164       2.21211   0.00014  -0.01690   0.02502   0.00800   2.22012
   D165      -0.00035   0.00002   0.00040   0.00028   0.00067   0.00032
   D166      -3.13869   0.00005  -0.00039   0.00142   0.00103  -3.13765
   D167       3.13147  -0.00001   0.00289  -0.00268   0.00020   3.13167
   D168      -0.00687   0.00002   0.00210  -0.00155   0.00056  -0.00631
   D169      -0.00014   0.00002  -0.00065   0.00011  -0.00055  -0.00069
   D170       3.13811   0.00001  -0.00037  -0.00094  -0.00132   3.13679
   D171      -3.13660   0.00000  -0.00071  -0.00085  -0.00157  -3.13817
   D172       0.00166  -0.00001  -0.00044  -0.00190  -0.00234  -0.00068
   D173      -0.00200   0.00005   0.00042  -0.00031   0.00011  -0.00188
   D174      -3.13856  -0.00002  -0.00009  -0.00154  -0.00164  -3.14020
   D175       3.11575   0.00010   0.00100   0.00104   0.00204   3.11779
   D176      -0.02082   0.00003   0.00048  -0.00019   0.00029  -0.02053
   D177      -0.00301   0.00000  -0.00032  -0.00011  -0.00043  -0.00344
   D178       3.13476   0.00008  -0.00012   0.00168   0.00156   3.13631
   D179      -3.12294  -0.00015  -0.00085  -0.00410  -0.00496  -3.12790
   D180       0.01482  -0.00007  -0.00065  -0.00232  -0.00297   0.01185
   D181      -0.00158  -0.00001   0.00074  -0.00068   0.00006  -0.00152
   D182      -3.14116   0.00003  -0.00005   0.00137   0.00133  -3.13983
   D183       3.13675  -0.00004   0.00152  -0.00182  -0.00030   3.13645
   D184      -0.00283   0.00000   0.00074   0.00023   0.00097  -0.00187
   D185       0.00182  -0.00001  -0.00061   0.00048  -0.00013   0.00170
   D186       3.14141  -0.00005   0.00017  -0.00156  -0.00139   3.14002
   D187      -3.13643   0.00000  -0.00088   0.00153   0.00065  -3.13578
   D188       0.00316  -0.00004  -0.00010  -0.00051  -0.00062   0.00254
   D189       3.08663  -0.00002   0.00017   0.00384   0.00401   3.09065
   D190      -0.01694   0.00003   0.00086   0.00194   0.00280  -0.01413
   D191      -0.06000   0.00006   0.00069   0.00508   0.00577  -0.05424
   D192       3.11961   0.00010   0.00138   0.00318   0.00456   3.12417
   D193      -3.08419  -0.00001  -0.00023  -0.00363  -0.00385  -3.08805
   D194       0.01939  -0.00006  -0.00091  -0.00174  -0.00265   0.01674
   D195       0.06124  -0.00009  -0.00043  -0.00542  -0.00585   0.05540
   D196      -3.11836  -0.00014  -0.00112  -0.00353  -0.00464  -3.12300
         Item               Value     Threshold  Converged?
 Maximum Force            0.008168     0.000450     NO 
 RMS     Force            0.000917     0.000300     NO 
 Maximum Displacement     0.793879     0.001800     NO 
 RMS     Displacement     0.176756     0.001200     NO 
 Predicted change in Energy=-5.460337D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.287890   -1.595468    0.048492
      2         15           0        0.413055   -1.506104    2.631032
      3          8           0        0.477472   -1.230220    1.039587
      4          8           0        3.800945   -0.133506   -0.930737
      5          8           0        7.026377    0.108943   -1.856999
      6          8           0       -4.141555   -2.659908   -0.307906
      7          8           0       -2.979523   -1.485779    1.436616
      8          8           0       -0.597671   -2.702469    2.836400
      9          8           0        1.823171   -2.191188    2.878695
     10          8           0        3.243396    0.278155    1.232825
     11          8           0        0.152357   -0.272688    3.357858
     12          7           0       -1.882368   -1.693448   -0.782097
     13          7           0        1.768976    0.847883   -0.528942
     14          7           0       -5.732068    3.456979   -1.688510
     15          6           0       -0.295641   -0.180850    0.512104
     16          6           0        0.616513    1.075966    0.309777
     17          6           0       -0.915309   -0.632676   -0.832202
     18          6           0       -1.581971   -2.859338   -1.582212
     19          6           0       -0.246497    2.251835   -0.192710
     20          6           0       -0.442229   -3.749431   -1.061011
     21          6           0        0.379579    3.566396    0.113812
     22          6           0        5.126449   -0.486613   -0.498610
     23          6           0       -3.950485   -0.151744   -0.450829
     24          6           0       -0.936480   -4.683087    0.021785
     25          6           0        0.132158   -4.544237   -2.216134
     26          6           0        5.549194   -1.713894   -1.312984
     27          6           0        2.926906    0.337828    0.033183
     28          6           0        6.104594    0.629050   -0.896837
     29          6           0        6.698030   -1.242203   -2.196329
     30          6           0        0.402945    4.036976    1.433935
     31          6           0        0.930408    4.348481   -0.905772
     32          6           0       -4.654993   -0.068203   -1.662762
     33          6           0       -3.893220    0.998985    0.352105
     34          6           0        0.970727    5.275509    1.724877
     35          6           0        1.498213    5.587989   -0.610373
     36          6           0       -5.261566    1.102234   -2.075865
     37          6           0       -4.490641    2.185079   -0.028300
     38          6           0        1.518244    6.053116    0.703514
     39          6           0       -5.186860    2.270847   -1.266747
     40          1           0       -1.098768    0.099626    1.257661
     41          1           0        1.005640    1.359137    1.340934
     42          1           0       -0.068676   -0.944260   -1.509222
     43          1           0       -1.415064    0.276940   -1.283191
     44          1           0       -2.516877   -3.491255   -1.659885
     45          1           0       -1.320335   -2.514356   -2.626075
     46          1           0       -0.430945    2.165495   -1.295072
     47          1           0       -1.241045    2.187238    0.327358
     48          1           0        0.374532   -3.101703   -0.629146
     49          1           0        1.599090    0.617851   -1.481828
     50          1           0        5.141825   -0.682589    0.607795
     51          1           0       -1.337902   -4.105213    0.889772
     52          1           0       -0.094997   -5.319939    0.390505
     53          1           0       -1.743741   -5.350704   -0.367828
     54          1           0        0.562158   -3.862428   -2.989421
     55          1           0        0.943395   -5.218320   -1.847562
     56          1           0       -0.658399   -5.171598   -2.695117
     57          1           0        4.696541   -2.097191   -1.929521
     58          1           0        5.876091   -2.535873   -0.630645
     59          1           0        6.711730    0.979373   -0.023079
     60          1           0        5.576892    1.497270   -1.371000
     61          1           0        7.630792   -1.845099   -2.042587
     62          1           0        6.423517   -1.250889   -3.282942
     63          1           0       -0.020339    3.420338    2.242416
     64          1           0        0.919792    3.984087   -1.943777
     65          1           0       -4.742382   -0.972372   -2.292868
     66          1           0       -3.366414    0.943971    1.324252
     67          1           0        0.989344    5.637703    2.763634
     68          1           0        1.934120    6.196796   -1.416302
     69          1           0       -5.805730    1.127319   -3.031764
     70          1           0       -4.427436    3.063631    0.631584
     71          1           0        1.967670    7.030065    0.935050
     72          1           0       -1.533862   -2.486380    2.786101
     73          1           0        2.524094   -1.591893    3.131235
     74          1           0       -5.806177    4.204322   -1.044213
     75          1           0       -6.347670    3.451231   -2.462958
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0952655      0.0643858      0.0485489
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2720.9037074266 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.687316257795     A.U. after   14 cycles
             Convg  =    0.7692D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.003375810   -0.001351543    0.004787208
      2       15          -0.004435906    0.000999769    0.002138604
      3        8           0.003617240    0.002807270   -0.001611540
      4        8          -0.000916455   -0.000760958    0.001414844
      5        8           0.000348383   -0.000123473    0.000686824
      6        8           0.000601695    0.000530267   -0.000056291
      7        8           0.000391493    0.002060555   -0.002060893
      8        8           0.003441508   -0.001010914   -0.001730051
      9        8           0.001488188   -0.000389923    0.001860001
     10        8          -0.002500426   -0.000254538    0.000004101
     11        8           0.001206424   -0.000115358    0.000917474
     12        7           0.000600450    0.000953258   -0.000942822
     13        7          -0.002066261   -0.000220862   -0.000131185
     14        7           0.000068815   -0.000153463   -0.000010730
     15        6          -0.001347337   -0.000315782    0.000498875
     16        6           0.001852621   -0.002990269    0.000754581
     17        6          -0.000670960   -0.000848949   -0.000155295
     18        6           0.000378386   -0.000624258   -0.000037807
     19        6          -0.001461303    0.001554934    0.000030688
     20        6          -0.000757139    0.000771982   -0.000410668
     21        6           0.000435233    0.000549150    0.001249198
     22        6           0.000315164   -0.000319620    0.001367020
     23        6           0.000710535   -0.000003034   -0.000800238
     24        6           0.000022793    0.000729863    0.000236448
     25        6          -0.000055438   -0.000094232   -0.000140247
     26        6           0.000648630    0.000234068   -0.001174118
     27        6           0.002569364    0.002870666   -0.002714770
     28        6          -0.000304079   -0.000437875   -0.000532096
     29        6           0.000066011    0.000494452    0.000118893
     30        6          -0.000303978   -0.000062233   -0.000690860
     31        6          -0.000258640   -0.000569004   -0.000238280
     32        6          -0.000009317   -0.000157717    0.000281403
     33        6          -0.000250688    0.000042130   -0.000168079
     34        6           0.000035985   -0.000054982    0.000099990
     35        6           0.000129607    0.000191393   -0.000309399
     36        6          -0.000141403   -0.000333948    0.000243993
     37        6           0.000180893   -0.000121470   -0.000327934
     38        6          -0.000153936   -0.000133446    0.000213065
     39        6          -0.000310305    0.001078030    0.000056465
     40        1           0.000121922    0.000340326   -0.000301250
     41        1          -0.000044428   -0.000612393   -0.000130186
     42        1          -0.000154159   -0.000290186    0.000480940
     43        1          -0.000315854    0.000247508   -0.000036758
     44        1          -0.000204688   -0.000214365   -0.000294747
     45        1          -0.000142590    0.000455964    0.000134589
     46        1           0.000437492   -0.000029591   -0.000732817
     47        1           0.000512536   -0.000215651   -0.000042180
     48        1           0.000287296   -0.000347203   -0.000222888
     49        1          -0.000081363   -0.000351222   -0.000391443
     50        1           0.000522076   -0.000765419   -0.001436396
     51        1           0.000099142   -0.000207140    0.000185975
     52        1           0.000541671   -0.000249200   -0.000112552
     53        1          -0.000496726   -0.000076352    0.000263178
     54        1           0.000095451    0.000256302    0.000209326
     55        1           0.000260698   -0.000299626   -0.000105107
     56        1          -0.000279341   -0.000099426    0.000097041
     57        1          -0.000886286   -0.000565334    0.000497205
     58        1          -0.000247249   -0.000270799    0.000270964
     59        1           0.000339553    0.000338213    0.000026182
     60        1           0.000176323    0.000837157    0.000023235
     61        1           0.000365355   -0.000482560    0.000407968
     62        1           0.000206202   -0.000065091    0.000260629
     63        1          -0.000075493   -0.000000103   -0.000057129
     64        1          -0.000144813   -0.000107067    0.000089076
     65        1          -0.000145988   -0.000111366    0.000080281
     66        1          -0.000047057   -0.000089773    0.000042421
     67        1          -0.000033686    0.000008021   -0.000151119
     68        1           0.000182813    0.000134840    0.000095057
     69        1          -0.000089028   -0.000008721    0.000123475
     70        1           0.000044534    0.000074719   -0.000202163
     71        1           0.000148066    0.000199887    0.000030722
     72        1           0.000616279   -0.000145886   -0.000201746
     73        1          -0.001519909   -0.001255848   -0.001621430
     74        1          -0.000126496   -0.000301139    0.000295514
     75        1           0.000287707   -0.000151407   -0.000290236
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004787208 RMS     0.000965470

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.007702035 RMS     0.001024989
 Search for a local minimum.
 Step number  24 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   23   24
 DE= -9.78D-04 DEPred=-5.46D-04 R= 1.79D+00
 SS=  1.41D+00  RLast= 5.05D-01 DXNew= 3.9512D+00 1.5162D+00
 Trust test= 1.79D+00 RLast= 5.05D-01 DXMaxT set to 2.35D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00075   0.00137   0.00239   0.00360   0.00374
     Eigenvalues ---    0.00380   0.00400   0.00541   0.00642   0.00748
     Eigenvalues ---    0.00786   0.00868   0.00905   0.01122   0.01398
     Eigenvalues ---    0.01446   0.01554   0.01558   0.01593   0.01641
     Eigenvalues ---    0.01956   0.01978   0.02051   0.02137   0.02152
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02158   0.02159   0.02173   0.02291
     Eigenvalues ---    0.02878   0.02955   0.03113   0.03319   0.03478
     Eigenvalues ---    0.03812   0.03934   0.04075   0.04214   0.04350
     Eigenvalues ---    0.04650   0.04809   0.04870   0.05053   0.05156
     Eigenvalues ---    0.05247   0.05318   0.05390   0.05450   0.05555
     Eigenvalues ---    0.05588   0.05676   0.05684   0.05737   0.05763
     Eigenvalues ---    0.05902   0.06105   0.06143   0.06443   0.06609
     Eigenvalues ---    0.07052   0.07294   0.08531   0.08633   0.09231
     Eigenvalues ---    0.09771   0.09890   0.10254   0.10614   0.11040
     Eigenvalues ---    0.11385   0.11586   0.11840   0.11985   0.12748
     Eigenvalues ---    0.13071   0.13494   0.13823   0.14102   0.14730
     Eigenvalues ---    0.14982   0.15741   0.15933   0.15973   0.15985
     Eigenvalues ---    0.15996   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16005   0.16013   0.16023   0.16049   0.16114
     Eigenvalues ---    0.16205   0.16426   0.16649   0.17624   0.18344
     Eigenvalues ---    0.18996   0.20016   0.20360   0.20694   0.21012
     Eigenvalues ---    0.21484   0.21995   0.22000   0.22001   0.22095
     Eigenvalues ---    0.22688   0.22883   0.23057   0.23455   0.23508
     Eigenvalues ---    0.23843   0.24856   0.24900   0.24960   0.24981
     Eigenvalues ---    0.25248   0.25595   0.26024   0.27740   0.28744
     Eigenvalues ---    0.29235   0.29400   0.29495   0.29561   0.29824
     Eigenvalues ---    0.30917   0.31190   0.31727   0.32005   0.32256
     Eigenvalues ---    0.33825   0.33852   0.33876   0.34046   0.34084
     Eigenvalues ---    0.34089   0.34152   0.34170   0.34195   0.34215
     Eigenvalues ---    0.34218   0.34230   0.34236   0.34252   0.34258
     Eigenvalues ---    0.34336   0.34372   0.34394   0.34448   0.34497
     Eigenvalues ---    0.34594   0.34814   0.35091   0.35160   0.35175
     Eigenvalues ---    0.35185   0.35222   0.35255   0.35259   0.35271
     Eigenvalues ---    0.35278   0.35939   0.36189   0.37534   0.38827
     Eigenvalues ---    0.39241   0.41925   0.42083   0.42136   0.42369
     Eigenvalues ---    0.44250   0.44538   0.45089   0.45476   0.45752
     Eigenvalues ---    0.46125   0.46426   0.46452   0.46463   0.46474
     Eigenvalues ---    0.46486   0.46501   0.46705   0.47144   0.47825
     Eigenvalues ---    0.48423   0.49170   0.49977   0.51128   0.51359
     Eigenvalues ---    0.59423   0.62716   0.69922   0.75422   0.83957
     Eigenvalues ---    0.91147   0.93961   0.97805   1.322601000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.59209488D-03 EMin= 7.48807578D-04
 Quartic linear search produced a step of  0.08727.
 Iteration  1 RMS(Cart)=  0.07827404 RMS(Int)=  0.00129083
 Iteration  2 RMS(Cart)=  0.00260437 RMS(Int)=  0.00004683
 Iteration  3 RMS(Cart)=  0.00000484 RMS(Int)=  0.00004679
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004679
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66498   0.00079  -0.00019  -0.00059  -0.00078   2.66420
    R2        2.69510  -0.00173  -0.00046  -0.00940  -0.00986   2.68525
    R3        3.09071  -0.00039   0.00010   0.00285   0.00295   3.09366
    R4        3.14666   0.00033   0.00008   0.00378   0.00386   3.15052
    R5        3.05468   0.00059  -0.00032  -0.00191  -0.00223   3.05244
    R6        2.98495   0.00213   0.00003   0.00417   0.00420   2.98915
    R7        2.99931  -0.00105  -0.00009  -0.00309  -0.00318   2.99614
    R8        2.74990   0.00051  -0.00005   0.00005  -0.00001   2.74989
    R9        2.65715  -0.00101  -0.00027  -0.00484  -0.00511   2.65204
   R10        2.71778  -0.00186   0.00027   0.00015   0.00042   2.71820
   R11        2.61524  -0.00255   0.00006  -0.00169  -0.00163   2.61360
   R12        2.70046  -0.00081   0.00003  -0.00280  -0.00275   2.69771
   R13        2.70472  -0.00011  -0.00003  -0.00159  -0.00161   2.70312
   R14        1.81815   0.00057  -0.00008   0.00040   0.00033   1.81847
   R15        1.80686   0.00157  -0.00001   0.00322   0.00321   1.81007
   R16        2.34727   0.00093   0.00019   0.00294   0.00313   2.35041
   R17        2.71421  -0.00035  -0.00011   0.00115   0.00104   2.71525
   R18        2.73176   0.00011  -0.00016  -0.00224  -0.00240   2.72936
   R19        2.72779   0.00191   0.00021   0.00754   0.00774   2.73553
   R20        2.61640  -0.00024  -0.00002   0.00029   0.00027   2.61667
   R21        1.88003   0.00032  -0.00008   0.00059   0.00051   1.88054
   R22        2.59247   0.00064  -0.00011   0.00162   0.00152   2.59399
   R23        1.86991   0.00044  -0.00014   0.00028   0.00014   1.87004
   R24        1.86956   0.00043  -0.00014   0.00025   0.00011   1.86966
   R25        2.95943   0.00161  -0.00016   0.00090   0.00073   2.96016
   R26        2.92468  -0.00268   0.00025   0.00357   0.00382   2.92850
   R27        2.13759  -0.00028   0.00003  -0.00151  -0.00148   2.13611
   R28        2.91530  -0.00151   0.00016  -0.00328  -0.00312   2.91217
   R29        2.15038  -0.00008   0.00010  -0.00031  -0.00021   2.15017
   R30        2.13148  -0.00038  -0.00009  -0.00275  -0.00284   2.12864
   R31        2.13844  -0.00032   0.00009   0.00050   0.00059   2.13903
   R32        2.90485   0.00047   0.00004   0.00247   0.00251   2.90736
   R33        2.13748  -0.00028   0.00006  -0.00064  -0.00058   2.13691
   R34        2.13557  -0.00028  -0.00003  -0.00170  -0.00173   2.13384
   R35        2.81182  -0.00001  -0.00004  -0.00046  -0.00050   2.81132
   R36        2.11841   0.00084   0.00017   0.00449   0.00466   2.12307
   R37        2.12438   0.00039   0.00019   0.00364   0.00384   2.12822
   R38        2.85870   0.00058  -0.00013  -0.00005  -0.00019   2.85852
   R39        2.86338  -0.00016  -0.00008  -0.00135  -0.00143   2.86195
   R40        2.13226  -0.00021   0.00005  -0.00069  -0.00064   2.13162
   R41        2.64880  -0.00050   0.00008  -0.00025  -0.00017   2.64863
   R42        2.64198   0.00050   0.00002   0.00126   0.00128   2.64326
   R43        2.89575  -0.00063   0.00013  -0.00110  -0.00098   2.89476
   R44        2.90309  -0.00077   0.00012  -0.00157  -0.00146   2.90163
   R45        2.12355  -0.00167   0.00006  -0.00425  -0.00419   2.11936
   R46        2.65376  -0.00025  -0.00010  -0.00229  -0.00239   2.65138
   R47        2.65381   0.00000   0.00006  -0.00018  -0.00012   2.65369
   R48        2.11149   0.00027  -0.00001   0.00034   0.00033   2.11182
   R49        2.11246  -0.00054   0.00007  -0.00127  -0.00120   2.11126
   R50        2.11209  -0.00054   0.00015   0.00006   0.00021   2.11230
   R51        2.11086  -0.00034   0.00006  -0.00054  -0.00048   2.11039
   R52        2.11137  -0.00040   0.00004  -0.00100  -0.00096   2.11041
   R53        2.11108  -0.00031   0.00006  -0.00045  -0.00039   2.11069
   R54        2.87997  -0.00100   0.00001  -0.00370  -0.00368   2.87628
   R55        2.11620  -0.00105   0.00002  -0.00325  -0.00324   2.11296
   R56        2.11117  -0.00007   0.00013   0.00068   0.00081   2.11198
   R57        2.11683  -0.00025   0.00011  -0.00025  -0.00015   2.11668
   R58        2.11878  -0.00072   0.00000  -0.00267  -0.00268   2.11610
   R59        2.11882  -0.00064   0.00001  -0.00226  -0.00225   2.11657
   R60        2.11798  -0.00014   0.00010   0.00012   0.00022   2.11820
   R61        2.63275  -0.00005  -0.00005  -0.00080  -0.00085   2.63190
   R62        2.08132  -0.00007  -0.00002  -0.00054  -0.00056   2.08076
   R63        2.63618  -0.00040   0.00008  -0.00013  -0.00005   2.63613
   R64        2.07900  -0.00014   0.00006   0.00010   0.00015   2.07915
   R65        2.61063  -0.00002   0.00000   0.00011   0.00011   2.61075
   R66        2.08914  -0.00018   0.00001  -0.00047  -0.00047   2.08868
   R67        2.61059  -0.00007   0.00000  -0.00009  -0.00009   2.61050
   R68        2.09207   0.00003   0.00013   0.00117   0.00129   2.09337
   R69        2.63725  -0.00022   0.00006   0.00006   0.00012   2.63738
   R70        2.07917  -0.00014   0.00004  -0.00005   0.00000   2.07917
   R71        2.63415   0.00008  -0.00008  -0.00082  -0.00090   2.63325
   R72        2.07885  -0.00022   0.00004  -0.00028  -0.00023   2.07862
   R73        2.68973  -0.00059   0.00015  -0.00094  -0.00079   2.68894
   R74        2.07912  -0.00014   0.00003  -0.00017  -0.00014   2.07898
   R75        2.68968  -0.00055   0.00016  -0.00050  -0.00034   2.68934
   R76        2.07981  -0.00020   0.00003  -0.00036  -0.00033   2.07949
   R77        2.07872  -0.00023   0.00005  -0.00032  -0.00027   2.07845
    A1        2.02073  -0.00069   0.00024   0.00007   0.00027   2.02101
    A2        1.92478   0.00037  -0.00004   0.00003  -0.00004   1.92475
    A3        1.91534   0.00019   0.00029   0.00151   0.00178   1.91712
    A4        1.88923  -0.00152   0.00068   0.01377   0.01441   1.90365
    A5        1.88727   0.00200  -0.00068  -0.00445  -0.00507   1.88220
    A6        1.81483  -0.00030  -0.00060  -0.01231  -0.01290   1.80193
    A7        1.85748  -0.00527  -0.00031  -0.02664  -0.02705   1.83042
    A8        1.76388   0.00052  -0.00027  -0.00155  -0.00163   1.76225
    A9        1.93288   0.00151  -0.00051   0.00492   0.00416   1.93704
   A10        1.79393   0.00425   0.00047   0.02936   0.02982   1.82375
   A11        2.05150  -0.00086  -0.00029  -0.01246  -0.01306   2.03844
   A12        2.03430  -0.00035   0.00089   0.00581   0.00667   2.04097
   A13        2.06552  -0.00770   0.00066   0.00527   0.00593   2.07145
   A14        2.04477  -0.00248   0.00057   0.00491   0.00548   2.05025
   A15        1.93360  -0.00012   0.00004  -0.00020  -0.00019   1.93341
   A16        2.03278   0.00021  -0.00092  -0.01095  -0.01186   2.02092
   A17        2.00641  -0.00031  -0.00019  -0.00457  -0.00476   2.00165
   A18        2.15566  -0.00300   0.00046   0.00350   0.00387   2.15952
   A19        2.10363   0.00176  -0.00039  -0.00418  -0.00467   2.09896
   A20        2.02242   0.00129   0.00010   0.00178   0.00178   2.02420
   A21        2.08291   0.00304  -0.00026   0.00917   0.00890   2.09182
   A22        2.04510  -0.00127  -0.00005  -0.00453  -0.00457   2.04053
   A23        2.03365  -0.00138  -0.00022  -0.00643  -0.00666   2.02699
   A24        2.07441   0.00002   0.00035   0.00149   0.00177   2.07618
   A25        2.07479   0.00004   0.00036   0.00171   0.00202   2.07681
   A26        2.05724  -0.00003   0.00046   0.00228   0.00268   2.05992
   A27        1.90408   0.00439  -0.00021   0.00756   0.00736   1.91144
   A28        1.90510  -0.00192  -0.00032  -0.00509  -0.00541   1.89969
   A29        1.90516  -0.00167  -0.00056  -0.01490  -0.01545   1.88971
   A30        1.93401  -0.00055   0.00033  -0.00013   0.00019   1.93420
   A31        1.87518   0.00016   0.00028   0.00457   0.00483   1.88001
   A32        1.93972  -0.00029   0.00045   0.00795   0.00835   1.94807
   A33        1.99685   0.00068  -0.00029   0.00066   0.00036   1.99722
   A34        1.95823  -0.00089   0.00058  -0.00121  -0.00063   1.95759
   A35        1.86797   0.00029   0.00003   0.00279   0.00281   1.87079
   A36        1.90493  -0.00019   0.00021  -0.00152  -0.00131   1.90362
   A37        1.85648   0.00016  -0.00084  -0.00350  -0.00434   1.85214
   A38        1.87211  -0.00002   0.00028   0.00296   0.00323   1.87534
   A39        2.04304  -0.00654  -0.00023  -0.00317  -0.00340   2.03964
   A40        1.89896   0.00114   0.00023   0.00360   0.00382   1.90278
   A41        1.88621   0.00315  -0.00022  -0.00013  -0.00035   1.88587
   A42        1.87703   0.00315   0.00010  -0.00168  -0.00158   1.87545
   A43        1.86327   0.00012   0.00034   0.00515   0.00550   1.86877
   A44        1.89055  -0.00080  -0.00023  -0.00403  -0.00425   1.88629
   A45        2.01908  -0.00037  -0.00029  -0.00362  -0.00391   2.01517
   A46        1.89318   0.00002  -0.00008  -0.00154  -0.00162   1.89156
   A47        1.88932   0.00049   0.00026   0.00578   0.00604   1.89535
   A48        1.88875   0.00025   0.00038   0.00643   0.00681   1.89557
   A49        1.89473  -0.00026  -0.00002  -0.00325  -0.00326   1.89146
   A50        1.87389  -0.00011  -0.00025  -0.00400  -0.00424   1.86965
   A51        1.95079  -0.00048   0.00035   0.00456   0.00490   1.95569
   A52        1.93225   0.00022  -0.00023  -0.00264  -0.00287   1.92938
   A53        1.87593   0.00017  -0.00007   0.00105   0.00097   1.87690
   A54        1.91755   0.00022  -0.00025  -0.00183  -0.00208   1.91548
   A55        1.90468   0.00010   0.00020   0.00133   0.00152   1.90619
   A56        1.88066  -0.00023   0.00000  -0.00260  -0.00259   1.87807
   A57        1.93673  -0.00010  -0.00005  -0.00156  -0.00163   1.93510
   A58        1.90320  -0.00008   0.00014   0.00156   0.00170   1.90490
   A59        1.91142  -0.00012  -0.00010  -0.00490  -0.00501   1.90642
   A60        1.92386   0.00026   0.00020   0.00488   0.00508   1.92894
   A61        1.89319   0.00003  -0.00025  -0.00084  -0.00111   1.89209
   A62        1.89494   0.00000   0.00006   0.00083   0.00090   1.89584
   A63        2.09166   0.00037   0.00019   0.00541   0.00560   2.09727
   A64        2.10570  -0.00009  -0.00011  -0.00297  -0.00308   2.10262
   A65        2.08572  -0.00027  -0.00008  -0.00244  -0.00252   2.08320
   A66        1.86630  -0.00005  -0.00003  -0.00089  -0.00091   1.86539
   A67        1.90777   0.00009  -0.00020  -0.00125  -0.00143   1.90633
   A68        1.92972  -0.00019   0.00029   0.00382   0.00410   1.93381
   A69        1.84234   0.00008  -0.00010  -0.00024  -0.00040   1.84195
   A70        1.96038   0.00009   0.00000  -0.00120  -0.00118   1.95920
   A71        1.95321   0.00000   0.00002  -0.00049  -0.00046   1.95276
   A72        2.10597   0.00051   0.00031   0.00492   0.00521   2.11118
   A73        2.12090  -0.00028  -0.00041  -0.00518  -0.00560   2.11530
   A74        2.05459  -0.00022   0.00011   0.00080   0.00090   2.05549
   A75        1.93287  -0.00015  -0.00051  -0.00782  -0.00833   1.92454
   A76        1.91959   0.00021   0.00005   0.00232   0.00237   1.92196
   A77        1.93385   0.00019   0.00019   0.00283   0.00301   1.93686
   A78        1.88478   0.00006   0.00016   0.00451   0.00468   1.88946
   A79        1.89678  -0.00007  -0.00001  -0.00143  -0.00144   1.89534
   A80        1.89481  -0.00024   0.00013  -0.00028  -0.00016   1.89466
   A81        1.93211   0.00005  -0.00011  -0.00083  -0.00094   1.93117
   A82        1.91795   0.00009   0.00006   0.00129   0.00135   1.91930
   A83        1.93176  -0.00002  -0.00007  -0.00082  -0.00089   1.93087
   A84        1.89349  -0.00007   0.00005   0.00009   0.00014   1.89363
   A85        1.89481  -0.00002   0.00003   0.00023   0.00025   1.89506
   A86        1.89278  -0.00004   0.00005   0.00007   0.00011   1.89289
   A87        1.84223  -0.00002   0.00004   0.00036   0.00034   1.84257
   A88        1.93550  -0.00017   0.00013  -0.00295  -0.00280   1.93270
   A89        1.92347  -0.00019  -0.00002  -0.00158  -0.00158   1.92189
   A90        1.93991   0.00008   0.00011   0.00112   0.00124   1.94115
   A91        1.94031   0.00006  -0.00004   0.00090   0.00088   1.94119
   A92        1.88307   0.00023  -0.00021   0.00201   0.00178   1.88485
   A93        2.08910  -0.00170   0.00015  -0.00250  -0.00268   2.08642
   A94        1.95075  -0.00025   0.00010  -0.00108  -0.00132   1.94944
   A95        2.24325   0.00193  -0.00015   0.00300   0.00251   2.24577
   A96        1.89712   0.00004   0.00002   0.00013   0.00011   1.89723
   A97        1.86325   0.00017   0.00004   0.00109   0.00114   1.86440
   A98        1.87683   0.00009  -0.00011  -0.00039  -0.00049   1.87634
   A99        1.94983  -0.00033  -0.00001  -0.00133  -0.00133   1.94850
   A100       1.95230  -0.00031   0.00015  -0.00219  -0.00203   1.95027
   A101       1.92069   0.00037  -0.00010   0.00285   0.00274   1.92343
   A102       1.90466   0.00003  -0.00002   0.00088   0.00082   1.90548
   A103       1.85902  -0.00003  -0.00005  -0.00232  -0.00236   1.85666
   A104       1.86853   0.00008   0.00002   0.00037   0.00040   1.86893
   A105       1.96190  -0.00013   0.00010  -0.00057  -0.00046   1.96144
   A106       1.95510  -0.00020  -0.00003  -0.00145  -0.00147   1.95363
   A107       1.90978   0.00027  -0.00003   0.00308   0.00305   1.91283
   A108       2.09662   0.00023   0.00002   0.00134   0.00136   2.09799
   A109       2.09090  -0.00012   0.00003   0.00048   0.00051   2.09141
   A110       2.09561  -0.00012  -0.00005  -0.00182  -0.00187   2.09375
   A111       2.09784   0.00010   0.00006   0.00141   0.00147   2.09931
   A112       2.09323   0.00010   0.00004   0.00125   0.00128   2.09451
   A113       2.09211  -0.00020  -0.00010  -0.00265  -0.00275   2.08936
   A114       2.12791   0.00009   0.00001   0.00011   0.00012   2.12803
   A115       2.07474  -0.00008   0.00008   0.00065   0.00073   2.07547
   A116       2.08034  -0.00001  -0.00008  -0.00071  -0.00079   2.07955
   A117       2.12757  -0.00003  -0.00008  -0.00109  -0.00118   2.12639
   A118       2.07231   0.00012   0.00012   0.00258   0.00269   2.07500
   A119       2.08318  -0.00009  -0.00003  -0.00141  -0.00145   2.08173
   A120       2.09716   0.00001   0.00003   0.00043   0.00047   2.09763
   A121       2.09059   0.00005   0.00004   0.00089   0.00093   2.09152
   A122       2.09543  -0.00007  -0.00008  -0.00132  -0.00140   2.09403
   A123       2.09662   0.00002  -0.00002  -0.00006  -0.00008   2.09654
   A124       2.09195  -0.00011  -0.00004  -0.00120  -0.00124   2.09071
   A125       2.09460   0.00010   0.00005   0.00126   0.00132   2.09592
   A126       2.09737   0.00004  -0.00001  -0.00002  -0.00004   2.09733
   A127       2.09011   0.00003   0.00000   0.00013   0.00014   2.09024
   A128       2.09570  -0.00008   0.00001  -0.00010  -0.00009   2.09562
   A129       2.09772   0.00012   0.00004   0.00068   0.00072   2.09843
   A130       2.08913   0.00000  -0.00003   0.00001  -0.00002   2.08911
   A131       2.09634  -0.00012  -0.00001  -0.00069  -0.00070   2.09565
   A132       2.09240  -0.00008  -0.00001  -0.00068  -0.00070   2.09170
   A133       2.09567  -0.00005  -0.00003  -0.00077  -0.00081   2.09486
   A134       2.09511   0.00013   0.00005   0.00145   0.00150   2.09661
   A135       2.11092   0.00000   0.00002   0.00017   0.00019   2.11111
   A136       2.11064  -0.00001   0.00003   0.00014   0.00018   2.11082
   A137       2.06102   0.00001  -0.00005  -0.00034  -0.00039   2.06063
    D1        2.93107   0.00045  -0.00447  -0.01407  -0.01856   2.91250
    D2       -0.14971  -0.00054  -0.00720  -0.03677  -0.04397  -0.19368
    D3       -1.12523  -0.00127  -0.00370  -0.00404  -0.00770  -1.13293
    D4        2.07718  -0.00226  -0.00642  -0.02674  -0.03310   2.04407
    D5        0.87877   0.00022  -0.00446  -0.00911  -0.01362   0.86516
    D6       -2.20201  -0.00077  -0.00718  -0.03181  -0.03902  -2.24103
    D7       -0.64054   0.00023  -0.00374   0.01422   0.01047  -0.63006
    D8        2.43657   0.00036  -0.00361   0.02426   0.02065   2.45722
    D9       -2.85951  -0.00042  -0.00377   0.01621   0.01245  -2.84705
   D10        0.21760  -0.00029  -0.00364   0.02625   0.02263   0.24023
   D11        1.41828   0.00059  -0.00397   0.00834   0.00436   1.42264
   D12       -1.78779   0.00072  -0.00384   0.01838   0.01453  -1.77326
   D13        1.72294  -0.00230   0.00813   0.04498   0.05315   1.77609
   D14       -2.69239   0.00094   0.00846   0.06836   0.07681  -2.61558
   D15       -0.52576   0.00158   0.00909   0.07671   0.08577  -0.43999
   D16       -1.36309   0.00133   0.00719   0.03067   0.03750  -1.32559
   D17        3.07379   0.00088   0.00741   0.02999   0.03751   3.11131
   D18        0.81449  -0.00169   0.00602   0.00591   0.01216   0.82666
   D19        1.61900   0.00099  -0.00800  -0.08263  -0.09064   1.52837
   D20       -2.74667  -0.00323  -0.00828  -0.10299  -0.11142  -2.85808
   D21       -0.47681  -0.00105  -0.00765  -0.09061  -0.09810  -0.57491
   D22        1.73025   0.00248  -0.00502  -0.02983  -0.03487   1.69537
   D23       -2.43734   0.00333  -0.00494  -0.02847  -0.03346  -2.47080
   D24       -0.31407   0.00074  -0.00493  -0.03116  -0.03603  -0.35009
   D25        2.50456  -0.00008  -0.00101  -0.00246  -0.00344   2.50112
   D26       -1.79223   0.00003  -0.00124  -0.00381  -0.00507  -1.79731
   D27        0.36542  -0.00004  -0.00116  -0.00272  -0.00388   0.36154
   D28       -0.16075   0.00095  -0.00176   0.02524   0.02342  -0.13732
   D29        2.96855  -0.00094   0.00154  -0.02074  -0.01913   2.94942
   D30        0.06054   0.00003  -0.00057   0.00930   0.00872   0.06926
   D31        2.16635  -0.00025  -0.00055   0.00840   0.00785   2.17420
   D32       -2.05610   0.00032  -0.00070   0.01209   0.01139  -2.04471
   D33       -0.09444  -0.00002  -0.00006   0.00386   0.00380  -0.09064
   D34       -2.21640   0.00014  -0.00014   0.00542   0.00528  -2.21112
   D35        2.02499  -0.00020  -0.00010   0.00284   0.00273   2.02773
   D36        1.05590  -0.00306  -0.00324  -0.05178  -0.05505   1.00085
   D37       -3.09610  -0.00265  -0.00309  -0.05338  -0.05651   3.13058
   D38       -1.04688  -0.00125  -0.00336  -0.05628  -0.05968  -1.10656
   D39       -2.14391  -0.00209  -0.00066  -0.03024  -0.03086  -2.17477
   D40       -0.01272  -0.00168  -0.00051  -0.03184  -0.03232  -0.04503
   D41        2.03650  -0.00028  -0.00078  -0.03475  -0.03548   2.00102
   D42       -1.93914   0.00035   0.00362   0.04203   0.04561  -1.89353
   D43        0.18601   0.00042   0.00385   0.04675   0.05056   0.23657
   D44        2.21407   0.00057   0.00365   0.04429   0.04792   2.26199
   D45        1.25880  -0.00042   0.00107   0.02092   0.02202   1.28082
   D46       -2.89923  -0.00034   0.00130   0.02563   0.02697  -2.87226
   D47       -0.87117  -0.00020   0.00111   0.02318   0.02432  -0.84685
   D48       -1.49072  -0.00049   0.00664   0.06268   0.06931  -1.42140
   D49        2.61008  -0.00004   0.00611   0.06524   0.07134   2.68142
   D50        0.56107   0.00030   0.00543   0.06059   0.06602   0.62709
   D51        1.12398  -0.00016   0.00550   0.05708   0.06258   1.18656
   D52       -1.05841   0.00030   0.00496   0.05964   0.06461  -0.99380
   D53       -3.10742   0.00064   0.00429   0.05499   0.05928  -3.04813
   D54        2.87533   0.00113  -0.00025   0.02967   0.02944   2.90477
   D55       -0.27992  -0.00100   0.00342  -0.02144  -0.01804  -0.29795
   D56        0.25727   0.00078   0.00083   0.03471   0.03556   0.29283
   D57       -2.89798  -0.00135   0.00451  -0.01640  -0.01191  -2.90989
   D58        2.95509   0.00004   0.00160   0.00867   0.01028   2.96537
   D59       -0.22436   0.00004   0.00170   0.00783   0.00955  -0.21481
   D60        0.23267  -0.00003  -0.00141  -0.00609  -0.00751   0.22516
   D61       -2.94678  -0.00003  -0.00131  -0.00692  -0.00824  -2.95502
   D62        0.98723   0.00069  -0.00680   0.02182   0.01501   1.00225
   D63       -3.08571  -0.00014  -0.00608   0.01945   0.01336  -3.07235
   D64       -1.07111  -0.00017  -0.00610   0.02032   0.01422  -1.05688
   D65       -1.11067   0.00060  -0.00648   0.02335   0.01687  -1.09380
   D66        1.09957  -0.00023  -0.00576   0.02099   0.01522   1.11479
   D67        3.11418  -0.00027  -0.00578   0.02186   0.01608   3.13026
   D68        3.05046   0.00118  -0.00742   0.01076   0.00334   3.05380
   D69       -1.02249   0.00035  -0.00670   0.00839   0.00170  -1.02079
   D70        0.99212   0.00032  -0.00671   0.00927   0.00256   0.99467
   D71        1.15041  -0.00351  -0.00030   0.00755   0.00724   1.15766
   D72       -0.99210  -0.00296  -0.00052   0.00638   0.00585  -0.98625
   D73       -3.01794  -0.00364  -0.00048   0.00930   0.00882  -3.00912
   D74       -3.03548   0.00035  -0.00055   0.01356   0.01299  -3.02248
   D75        1.10519   0.00090  -0.00077   0.01239   0.01161   1.11679
   D76       -0.92064   0.00023  -0.00073   0.01531   0.01457  -0.90607
   D77       -0.95180   0.00000   0.00031   0.02440   0.02474  -0.92706
   D78       -3.09431   0.00055   0.00010   0.02323   0.02335  -3.07097
   D79        1.16304  -0.00012   0.00014   0.02615   0.02631   1.18935
   D80       -1.31593   0.00001  -0.00473  -0.01478  -0.01950  -1.33544
   D81        0.82796   0.00012  -0.00497  -0.01581  -0.02079   0.80717
   D82        2.87773   0.00007  -0.00514  -0.01977  -0.02492   2.85281
   D83        2.73514  -0.00006  -0.00494  -0.01353  -0.01847   2.71667
   D84       -1.40415   0.00004  -0.00518  -0.01457  -0.01975  -1.42391
   D85        0.64562  -0.00001  -0.00535  -0.01853  -0.02388   0.62173
   D86        0.73060  -0.00014  -0.00420  -0.01023  -0.01443   0.71618
   D87        2.87450  -0.00003  -0.00444  -0.01126  -0.01571   2.85879
   D88       -1.35892  -0.00009  -0.00461  -0.01522  -0.01984  -1.37876
   D89        1.42605  -0.00028  -0.00108  -0.01707  -0.01815   1.40790
   D90       -2.73478  -0.00007  -0.00077  -0.01095  -0.01173  -2.74650
   D91       -0.66351  -0.00018  -0.00067  -0.01190  -0.01257  -0.67608
   D92       -0.70146  -0.00023  -0.00106  -0.01754  -0.01860  -0.72006
   D93        1.42089  -0.00002  -0.00075  -0.01142  -0.01217   1.40872
   D94       -2.79102  -0.00014  -0.00065  -0.01236  -0.01302  -2.80404
   D95       -2.73005  -0.00010  -0.00096  -0.01453  -0.01549  -2.74554
   D96       -0.60769   0.00011  -0.00066  -0.00841  -0.00906  -0.61675
   D97        1.46357   0.00000  -0.00055  -0.00936  -0.00991   1.45367
   D98       -1.26204   0.00027   0.00140   0.04934   0.05073  -1.21131
   D99        1.89491   0.00021   0.00147   0.04892   0.05039   1.94530
   D100       2.86891   0.00016   0.00163   0.05087   0.05250   2.92141
   D101      -0.25733   0.00011   0.00171   0.05045   0.05216  -0.20516
   D102       0.81049   0.00025   0.00165   0.05430   0.05596   0.86645
   D103      -2.31574   0.00020   0.00173   0.05389   0.05562  -2.26012
   D104      -1.05699   0.00010  -0.00244  -0.00782  -0.01026  -1.06725
   D105      -3.13892  -0.00001  -0.00235  -0.00998  -0.01232   3.13195
   D106       1.04924   0.00004  -0.00266  -0.01294  -0.01561   1.03363
   D107       3.11598   0.00009  -0.00272  -0.01201  -0.01472   3.10126
   D108       1.03406  -0.00001  -0.00263  -0.01416  -0.01679   1.01727
   D109      -1.06097   0.00003  -0.00294  -0.01713  -0.02007  -1.08105
   D110       1.04343  -0.00008  -0.00276  -0.01535  -0.01811   1.02531
   D111      -1.03850  -0.00019  -0.00267  -0.01751  -0.02017  -1.05868
   D112      -3.13353  -0.00015  -0.00298  -0.02048  -0.02346   3.12619
   D113       1.07829  -0.00004   0.00062   0.00922   0.00984   1.08813
   D114      -3.11368  -0.00004   0.00066   0.00963   0.01029  -3.10339
   D115      -1.02357  -0.00005   0.00071   0.01003   0.01073  -1.01284
   D116      -3.07474  -0.00005   0.00078   0.01141   0.01219  -3.06255
   D117      -0.98353  -0.00005   0.00081   0.01182   0.01264  -0.97089
   D118       1.10658  -0.00006   0.00086   0.01222   0.01308   1.11966
   D119      -1.00325   0.00014   0.00062   0.01374   0.01437  -0.98888
   D120       1.08796   0.00014   0.00066   0.01416   0.01482   1.10278
   D121      -3.10511   0.00014   0.00071   0.01455   0.01526  -3.08985
   D122      -3.12573  -0.00003  -0.00004  -0.00112  -0.00116  -3.12689
   D123       0.02608   0.00001   0.00000  -0.00147  -0.00147   0.02461
   D124       0.00068   0.00003  -0.00012  -0.00072  -0.00083  -0.00015
   D125      -3.13069   0.00006  -0.00007  -0.00107  -0.00115  -3.13184
   D126       3.12579   0.00002   0.00004   0.00061   0.00064   3.12643
   D127      -0.01992   0.00003   0.00013   0.00168   0.00181  -0.01811
   D128      -0.00050  -0.00004   0.00011   0.00013   0.00024  -0.00026
   D129       3.13698  -0.00003   0.00020   0.00120   0.00140   3.13838
   D130       1.97981   0.00013  -0.00126   0.01800   0.01674   1.99654
   D131      -0.12282   0.00014  -0.00148   0.01805   0.01657  -0.10625
   D132      -2.20678   0.00008  -0.00130   0.01845   0.01714  -2.18964
   D133      -0.05051   0.00002  -0.00097   0.01995   0.01898  -0.03152
   D134      -2.15314   0.00003  -0.00119   0.02000   0.01882  -2.13432
   D135       2.04609  -0.00003  -0.00100   0.02040   0.01939   2.06548
   D136      -2.18350  -0.00009  -0.00093   0.02142   0.02050  -2.16301
   D137       1.99705  -0.00007  -0.00115   0.02147   0.02033   2.01738
   D138      -0.08690  -0.00013  -0.00096   0.02187   0.02090  -0.06600
   D139      -2.00490  -0.00006   0.00115  -0.01671  -0.01555  -2.02045
   D140       2.22678  -0.00009   0.00109  -0.01734  -0.01624   2.21054
   D141       0.06480  -0.00010   0.00112  -0.01843  -0.01732   0.04749
   D142      -0.00302  -0.00004   0.00097  -0.01844  -0.01747  -0.02049
   D143      -2.05453  -0.00007   0.00091  -0.01908  -0.01816  -2.07269
   D144       2.06668  -0.00008   0.00093  -0.02017  -0.01924   2.04744
   D145       2.13458   0.00012   0.00092  -0.02036  -0.01944   2.11513
   D146       0.08307   0.00009   0.00086  -0.02099  -0.02013   0.06294
   D147      -2.07891   0.00008   0.00088  -0.02208  -0.02121  -2.10012
   D148       3.09470   0.00005  -0.00016   0.00246   0.00233   3.09703
   D149      -0.02504   0.00003  -0.00033  -0.00074  -0.00104  -0.02608
   D150       0.01520  -0.00007  -0.00027  -0.00698  -0.00726   0.00794
   D151      -3.10454  -0.00009  -0.00044  -0.01018  -0.01063  -3.11517
   D152      -3.09144  -0.00012   0.00015  -0.00444  -0.00426  -3.09571
   D153       0.03312  -0.00007   0.00054   0.00079   0.00136   0.03448
   D154      -0.01250   0.00004   0.00029   0.00547   0.00576  -0.00674
   D155       3.11206   0.00008   0.00068   0.01070   0.01138   3.12344
   D156       0.08842  -0.00001   0.00067  -0.01527  -0.01460   0.07381
   D157       2.14676  -0.00010   0.00065  -0.01793  -0.01728   2.12948
   D158      -1.97757   0.00000   0.00068  -0.01540  -0.01473  -1.99230
   D159       2.18816  -0.00018   0.00091  -0.01798  -0.01708   2.17107
   D160      -2.03669  -0.00028   0.00089  -0.02064  -0.01976  -2.05645
   D161       0.12217  -0.00017   0.00091  -0.01812  -0.01721   0.10496
   D162      -1.99708   0.00020   0.00069  -0.01408  -0.01339  -2.01047
   D163       0.06126   0.00010   0.00068  -0.01674  -0.01606   0.04520
   D164       2.22012   0.00021   0.00070  -0.01422  -0.01351   2.20661
   D165       0.00032   0.00000   0.00006   0.00062   0.00068   0.00100
   D166      -3.13765   0.00003   0.00009   0.00170   0.00179  -3.13586
   D167       3.13167  -0.00004   0.00002   0.00099   0.00101   3.13268
   D168      -0.00631  -0.00001   0.00005   0.00207   0.00212  -0.00419
   D169      -0.00069   0.00003  -0.00005   0.00056   0.00051  -0.00018
   D170       3.13679   0.00004  -0.00011   0.00053   0.00041   3.13721
   D171      -3.13817   0.00002  -0.00014  -0.00052  -0.00066  -3.13882
   D172      -0.00068   0.00003  -0.00020  -0.00055  -0.00076  -0.00144
   D173      -0.00188   0.00004   0.00001   0.00248   0.00249   0.00061
   D174      -3.14020   0.00003  -0.00014  -0.00032  -0.00046  -3.14066
   D175       3.11779   0.00005   0.00018   0.00571   0.00589   3.12368
   D176      -0.02053   0.00004   0.00003   0.00290   0.00293  -0.01759
   D177      -0.00344   0.00003  -0.00004   0.00051   0.00047  -0.00297
   D178       3.13631   0.00003   0.00014   0.00239   0.00253   3.13884
   D179      -3.12790  -0.00002  -0.00043  -0.00479  -0.00521  -3.13311
   D180       0.01185  -0.00002  -0.00026  -0.00291  -0.00316   0.00870
   D181      -0.00152  -0.00001   0.00001   0.00007   0.00008  -0.00144
   D182      -3.13983   0.00000   0.00012   0.00136   0.00147  -3.13836
   D183       3.13645  -0.00004  -0.00003  -0.00101  -0.00103   3.13542
   D184      -0.00187  -0.00003   0.00008   0.00028   0.00036  -0.00151
   D185       0.00170   0.00000  -0.00001  -0.00066  -0.00067   0.00102
   D186       3.14002  -0.00002  -0.00012  -0.00195  -0.00207   3.13795
   D187      -3.13578  -0.00001   0.00006  -0.00063  -0.00057  -3.13635
   D188       0.00254  -0.00003  -0.00005  -0.00191  -0.00197   0.00057
   D189       3.09065   0.00002   0.00035   0.00282   0.00317   3.09382
   D190      -0.01413   0.00002   0.00024   0.00362   0.00386  -0.01027
   D191      -0.05424   0.00003   0.00050   0.00563   0.00614  -0.04810
   D192       3.12417   0.00003   0.00040   0.00643   0.00683   3.13100
   D193      -3.08805  -0.00006  -0.00034  -0.00428  -0.00462  -3.09267
   D194       0.01674  -0.00006  -0.00023  -0.00508  -0.00532   0.01143
   D195       0.05540  -0.00006  -0.00051  -0.00618  -0.00668   0.04871
   D196      -3.12300  -0.00006  -0.00041  -0.00698  -0.00738  -3.13038
         Item               Value     Threshold  Converged?
 Maximum Force            0.007702     0.000450     NO 
 RMS     Force            0.001025     0.000300     NO 
 Maximum Displacement     0.427377     0.001800     NO 
 RMS     Displacement     0.078600     0.001200     NO 
 Predicted change in Energy=-9.911853D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.246744   -1.651980    0.014367
      2         15           0        0.373128   -1.430580    2.661814
      3          8           0        0.449529   -1.211362    1.063300
      4          8           0        3.800069   -0.120287   -0.922137
      5          8           0        7.055460    0.159291   -1.746346
      6          8           0       -4.105583   -2.703361   -0.365935
      7          8           0       -2.957095   -1.561558    1.402562
      8          8           0       -0.590256   -2.670011    2.856134
      9          8           0        1.821571   -2.003699    2.957313
     10          8           0        3.194521    0.187203    1.244663
     11          8           0        0.000970   -0.197872    3.339657
     12          7           0       -1.841316   -1.737026   -0.820870
     13          7           0        1.768150    0.859200   -0.524685
     14          7           0       -5.609296    3.465605   -1.651436
     15          6           0       -0.309851   -0.181102    0.487595
     16          6           0        0.591415    1.084419    0.287752
     17          6           0       -0.875750   -0.674027   -0.868261
     18          6           0       -1.529336   -2.910433   -1.603070
     19          6           0       -0.274803    2.239397   -0.251267
     20          6           0       -0.414821   -3.806461   -1.035621
     21          6           0        0.307616    3.570553    0.068145
     22          6           0        5.115253   -0.500295   -0.480664
     23          6           0       -3.890677   -0.192192   -0.469236
     24          6           0       -0.950246   -4.706741    0.055692
     25          6           0        0.180536   -4.629878   -2.158647
     26          6           0        5.553788   -1.680226   -1.353585
     27          6           0        2.898811    0.294791    0.041345
     28          6           0        6.101624    0.633447   -0.795915
     29          6           0        6.736721   -1.170926   -2.164735
     30          6           0        0.329506    4.030421    1.391968
     31          6           0        0.821580    4.382325   -0.948407
     32          6           0       -4.593513   -0.078361   -1.678206
     33          6           0       -3.804473    0.947063    0.347249
     34          6           0        0.858632    5.283873    1.689657
     35          6           0        1.350346    5.637447   -0.646668
     36          6           0       -5.179598    1.108576   -2.073627
     37          6           0       -4.379560    2.149299   -0.016363
     38          6           0        1.369154    6.089962    0.671131
     39          6           0       -5.081404    2.264076   -1.249065
     40          1           0       -1.136022    0.095235    1.207904
     41          1           0        0.951134    1.383076    1.325077
     42          1           0       -0.002275   -0.999397   -1.500730
     43          1           0       -1.359962    0.217559   -1.370127
     44          1           0       -2.470249   -3.528565   -1.709408
     45          1           0       -1.228310   -2.581967   -2.640634
     46          1           0       -0.414213    2.142619   -1.361856
     47          1           0       -1.290295    2.154381    0.228202
     48          1           0        0.396105   -3.157252   -0.595939
     49          1           0        1.619321    0.668518   -1.489981
     50          1           0        5.109898   -0.758316    0.610753
     51          1           0       -1.350552   -4.094760    0.900740
     52          1           0       -0.133576   -5.358323    0.451544
     53          1           0       -1.770596   -5.360044   -0.331162
     54          1           0        0.649234   -3.968101   -2.926465
     55          1           0        0.964793   -5.314846   -1.754963
     56          1           0       -0.607242   -5.247430   -2.654193
     57          1           0        4.719066   -2.011681   -2.019614
     58          1           0        5.846957   -2.546016   -0.710535
     59          1           0        6.677131    0.944962    0.113134
     60          1           0        5.585760    1.518055   -1.248998
     61          1           0        7.660507   -1.783042   -2.002161
     62          1           0        6.504325   -1.124710   -3.260308
     63          1           0       -0.064613    3.393982    2.199444
     64          1           0        0.812519    4.030683   -1.990899
     65          1           0       -4.694759   -0.969973   -2.323513
     66          1           0       -3.268797    0.873295    1.314072
     67          1           0        0.877692    5.636567    2.731669
     68          1           0        1.756161    6.267421   -1.451876
     69          1           0       -5.723258    1.157573   -3.028802
     70          1           0       -4.292624    3.019361    0.651733
     71          1           0        1.789172    7.078116    0.909551
     72          1           0       -1.528847   -2.493187    2.738714
     73          1           0        2.489786   -1.337226    3.120951
     74          1           0       -5.660214    4.208745   -0.999954
     75          1           0       -6.224111    3.483824   -2.426389
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0948307      0.0653868      0.0489718
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2726.7520699106 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.688132885628     A.U. after   13 cycles
             Convg  =    0.9183D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.001101376   -0.004472363    0.000744002
      2       15           0.000779552    0.003160044    0.004445233
      3        8           0.000173417    0.003829083   -0.003747774
      4        8           0.000481811    0.000440370    0.000868759
      5        8          -0.000711554   -0.000534682    0.000011360
      6        8           0.000315793    0.000684779    0.000010557
      7        8          -0.000564308    0.003305243   -0.000671289
      8        8           0.000424108   -0.000703631   -0.001804765
      9        8           0.001495095   -0.000100274    0.002809813
     10        8          -0.001610989   -0.000500970   -0.001991862
     11        8          -0.000491488   -0.000937904    0.000497558
     12        7           0.000260406    0.000952726    0.000907436
     13        7           0.000529984    0.000811548    0.002222242
     14        7          -0.000292902    0.000787986    0.000002558
     15        6          -0.000050284   -0.000716889   -0.000622586
     16        6          -0.000061073   -0.000497075   -0.001056007
     17        6           0.000063031   -0.001699572    0.001100710
     18        6          -0.000343261    0.000435053   -0.000534540
     19        6          -0.000273263    0.000970012   -0.000893978
     20        6          -0.000121169    0.000349644   -0.000258281
     21        6          -0.000319346    0.000086010    0.000573649
     22        6           0.001140247   -0.000693772    0.001251393
     23        6           0.000135064    0.000466021   -0.000010301
     24        6           0.000414836    0.000101768   -0.000046593
     25        6           0.000380666   -0.000187435    0.000043773
     26        6           0.000762830    0.001122234    0.000167120
     27        6          -0.001379328   -0.001159858    0.000084269
     28        6          -0.000458568   -0.000711635    0.000531202
     29        6          -0.000007758    0.000508517   -0.001064121
     30        6           0.000205809    0.000518187   -0.000655738
     31        6           0.000001556   -0.000373554   -0.000196667
     32        6           0.000527542   -0.000061900   -0.000225505
     33        6          -0.000398116   -0.000576680    0.000014606
     34        6          -0.000349967   -0.000432165    0.000098935
     35        6           0.000314080    0.000315572   -0.000586620
     36        6          -0.000070309   -0.000636810   -0.000016090
     37        6           0.000005094   -0.000412271   -0.000163605
     38        6          -0.000282342   -0.000052610    0.000583926
     39        6           0.000079442   -0.000207207   -0.000088791
     40        1           0.001090053   -0.001738007   -0.000522525
     41        1          -0.000529470   -0.000542422   -0.001052235
     42        1          -0.000441484    0.000472374   -0.000067510
     43        1          -0.000587334    0.000344728    0.000625943
     44        1          -0.000276338    0.000438775   -0.000175491
     45        1          -0.000318945   -0.000244424   -0.000057530
     46        1           0.000291493    0.000079142    0.000520612
     47        1          -0.000384129   -0.000342941   -0.000472616
     48        1          -0.000200946   -0.000175849   -0.000100076
     49        1           0.000221517   -0.000694400   -0.000432216
     50        1           0.000836852   -0.000643146   -0.000021286
     51        1          -0.000039357    0.000277995    0.000709041
     52        1           0.000307146   -0.000223126    0.000052904
     53        1          -0.000659942   -0.000100620    0.000014799
     54        1           0.000052719    0.000156558    0.000024552
     55        1           0.000046247   -0.000070678   -0.000024993
     56        1          -0.000146804    0.000019935   -0.000013388
     57        1           0.000105149   -0.000196670   -0.000117091
     58        1          -0.000131275   -0.000277884    0.000031596
     59        1           0.000148063    0.000157334   -0.000052819
     60        1           0.000327449   -0.000309088    0.000061322
     61        1          -0.000063900    0.000332173   -0.000047167
     62        1          -0.000016654    0.000002256    0.000126756
     63        1           0.000187544    0.000246721    0.000143507
     64        1          -0.000061208    0.000051091    0.000139434
     65        1           0.000047849    0.000097826    0.000121774
     66        1           0.000660152   -0.000146187    0.000096676
     67        1           0.000091499    0.000055802   -0.000060107
     68        1           0.000069334    0.000022118    0.000092416
     69        1           0.000016018    0.000022412    0.000136830
     70        1           0.000026073    0.000022321    0.000001579
     71        1           0.000119790    0.000055460   -0.000046231
     72        1           0.000800321    0.000310422    0.000451527
     73        1          -0.001343242   -0.000597492   -0.002538939
     74        1           0.000030273   -0.000044081    0.000133688
     75        1           0.000122525    0.000006033   -0.000016723
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004472363 RMS     0.000877001

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005888583 RMS     0.000900619
 Search for a local minimum.
 Step number  25 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   24   25
 DE= -8.17D-04 DEPred=-9.91D-04 R= 8.24D-01
 SS=  1.41D+00  RLast= 3.94D-01 DXNew= 3.9512D+00 1.1814D+00
 Trust test= 8.24D-01 RLast= 3.94D-01 DXMaxT set to 2.35D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00078   0.00141   0.00242   0.00365   0.00372
     Eigenvalues ---    0.00379   0.00407   0.00553   0.00637   0.00735
     Eigenvalues ---    0.00786   0.00868   0.01118   0.01187   0.01397
     Eigenvalues ---    0.01425   0.01522   0.01554   0.01557   0.01598
     Eigenvalues ---    0.01971   0.01992   0.02115   0.02125   0.02149
     Eigenvalues ---    0.02154   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02158   0.02159   0.02206   0.02359
     Eigenvalues ---    0.02802   0.02959   0.03197   0.03360   0.03484
     Eigenvalues ---    0.03822   0.03894   0.04090   0.04218   0.04465
     Eigenvalues ---    0.04680   0.04775   0.04876   0.05080   0.05160
     Eigenvalues ---    0.05232   0.05324   0.05376   0.05435   0.05576
     Eigenvalues ---    0.05598   0.05676   0.05679   0.05731   0.05760
     Eigenvalues ---    0.05883   0.06083   0.06131   0.06519   0.06624
     Eigenvalues ---    0.07028   0.07285   0.08528   0.08671   0.09269
     Eigenvalues ---    0.09758   0.09979   0.10265   0.10670   0.10959
     Eigenvalues ---    0.11130   0.11563   0.11708   0.11878   0.12771
     Eigenvalues ---    0.13154   0.13488   0.13812   0.14138   0.14875
     Eigenvalues ---    0.14923   0.15743   0.15915   0.15954   0.15985
     Eigenvalues ---    0.15997   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16009   0.16014   0.16028   0.16056   0.16181
     Eigenvalues ---    0.16197   0.16377   0.16658   0.17579   0.17708
     Eigenvalues ---    0.18801   0.19996   0.20476   0.20718   0.21386
     Eigenvalues ---    0.21626   0.21999   0.22000   0.22003   0.22155
     Eigenvalues ---    0.22548   0.22902   0.23059   0.23171   0.23474
     Eigenvalues ---    0.23612   0.24880   0.24901   0.24980   0.24992
     Eigenvalues ---    0.25167   0.25513   0.26388   0.27849   0.28825
     Eigenvalues ---    0.29237   0.29312   0.29506   0.29727   0.29979
     Eigenvalues ---    0.30921   0.31034   0.31606   0.32012   0.32153
     Eigenvalues ---    0.33794   0.33873   0.33967   0.34047   0.34084
     Eigenvalues ---    0.34111   0.34143   0.34164   0.34193   0.34209
     Eigenvalues ---    0.34216   0.34228   0.34234   0.34256   0.34310
     Eigenvalues ---    0.34337   0.34377   0.34386   0.34404   0.34499
     Eigenvalues ---    0.34710   0.34815   0.35088   0.35160   0.35177
     Eigenvalues ---    0.35192   0.35221   0.35256   0.35271   0.35278
     Eigenvalues ---    0.35296   0.35828   0.36173   0.38112   0.39227
     Eigenvalues ---    0.39491   0.41735   0.42079   0.42138   0.42379
     Eigenvalues ---    0.44336   0.44399   0.45262   0.45532   0.45752
     Eigenvalues ---    0.46142   0.46396   0.46451   0.46465   0.46472
     Eigenvalues ---    0.46488   0.46517   0.46684   0.47126   0.47714
     Eigenvalues ---    0.48507   0.49519   0.50348   0.51097   0.51287
     Eigenvalues ---    0.55873   0.62248   0.68887   0.75433   0.84094
     Eigenvalues ---    0.91240   0.93927   0.97416   1.228791000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.80593009D-03 EMin= 7.82255645D-04
 Quartic linear search produced a step of -0.05562.
 Iteration  1 RMS(Cart)=  0.08026021 RMS(Int)=  0.00089816
 Iteration  2 RMS(Cart)=  0.00258847 RMS(Int)=  0.00002619
 Iteration  3 RMS(Cart)=  0.00000273 RMS(Int)=  0.00002616
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002616
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66420   0.00062   0.00004   0.00084   0.00088   2.66509
    R2        2.68525   0.00013   0.00055  -0.00622  -0.00567   2.67958
    R3        3.09366  -0.00010  -0.00016   0.00362   0.00346   3.09712
    R4        3.15052   0.00084  -0.00021   0.00148   0.00127   3.15179
    R5        3.05244   0.00385   0.00012   0.00605   0.00617   3.05861
    R6        2.98915   0.00048  -0.00023   0.00279   0.00256   2.99171
    R7        2.99614  -0.00055   0.00018  -0.00342  -0.00325   2.99289
    R8        2.74989   0.00107   0.00000   0.00106   0.00106   2.75095
    R9        2.65204   0.00375   0.00028  -0.00064  -0.00036   2.65168
   R10        2.71820  -0.00223  -0.00002  -0.00113  -0.00115   2.71704
   R11        2.61360  -0.00275   0.00009  -0.00224  -0.00215   2.61146
   R12        2.69771   0.00069   0.00015  -0.00119  -0.00103   2.69668
   R13        2.70312   0.00115   0.00009   0.00104   0.00113   2.70425
   R14        1.81847   0.00064  -0.00002   0.00166   0.00164   1.82012
   R15        1.81007   0.00119  -0.00018   0.00439   0.00421   1.81429
   R16        2.35041  -0.00129  -0.00017   0.00164   0.00147   2.35188
   R17        2.71525  -0.00054  -0.00006   0.00096   0.00090   2.71615
   R18        2.72936   0.00072   0.00013  -0.00134  -0.00121   2.72816
   R19        2.73553  -0.00186  -0.00043   0.00329   0.00286   2.73839
   R20        2.61667  -0.00120  -0.00002  -0.00261  -0.00262   2.61405
   R21        1.88054   0.00050  -0.00003   0.00166   0.00163   1.88217
   R22        2.59399  -0.00077  -0.00008   0.00175   0.00167   2.59566
   R23        1.87004   0.00012  -0.00001   0.00120   0.00119   1.87123
   R24        1.86966   0.00010  -0.00001   0.00113   0.00113   1.87079
   R25        2.96016   0.00222  -0.00004   0.00347   0.00343   2.96359
   R26        2.92850  -0.00307  -0.00021  -0.00130  -0.00151   2.92699
   R27        2.13611   0.00064   0.00008  -0.00015  -0.00007   2.13604
   R28        2.91217  -0.00115   0.00017  -0.00361  -0.00344   2.90873
   R29        2.15017  -0.00060   0.00001  -0.00177  -0.00176   2.14841
   R30        2.12864   0.00047   0.00016  -0.00201  -0.00185   2.12679
   R31        2.13903  -0.00063  -0.00003  -0.00073  -0.00076   2.13827
   R32        2.90736   0.00015  -0.00014   0.00277   0.00263   2.90999
   R33        2.13691  -0.00013   0.00003  -0.00096  -0.00093   2.13598
   R34        2.13384   0.00020   0.00010  -0.00102  -0.00093   2.13291
   R35        2.81132  -0.00032   0.00003   0.00002   0.00005   2.81137
   R36        2.12307  -0.00041  -0.00026   0.00355   0.00329   2.12636
   R37        2.12822  -0.00057  -0.00021   0.00239   0.00218   2.13040
   R38        2.85852   0.00055   0.00001   0.00124   0.00125   2.85976
   R39        2.86195  -0.00010   0.00008  -0.00136  -0.00128   2.86068
   R40        2.13162   0.00021   0.00004  -0.00049  -0.00045   2.13117
   R41        2.64863  -0.00055   0.00001  -0.00115  -0.00115   2.64748
   R42        2.64326   0.00002  -0.00007   0.00164   0.00157   2.64483
   R43        2.89476   0.00066   0.00005   0.00150   0.00156   2.89632
   R44        2.90163   0.00046   0.00008  -0.00029  -0.00021   2.90142
   R45        2.11936  -0.00036   0.00023  -0.00524  -0.00501   2.11434
   R46        2.65138   0.00059   0.00013  -0.00055  -0.00042   2.65096
   R47        2.65369   0.00063   0.00001   0.00109   0.00110   2.65479
   R48        2.11182   0.00049  -0.00002   0.00087   0.00085   2.11268
   R49        2.11126  -0.00036   0.00007  -0.00217  -0.00210   2.10916
   R50        2.11230  -0.00064  -0.00001  -0.00176  -0.00177   2.11053
   R51        2.11039  -0.00013   0.00003  -0.00110  -0.00107   2.10931
   R52        2.11041  -0.00009   0.00005  -0.00141  -0.00135   2.10906
   R53        2.11069  -0.00012   0.00002  -0.00098  -0.00096   2.10973
   R54        2.87628   0.00070   0.00020  -0.00169  -0.00148   2.87480
   R55        2.11296   0.00015   0.00018  -0.00369  -0.00350   2.10946
   R56        2.11198  -0.00022  -0.00005   0.00021   0.00016   2.11214
   R57        2.11668  -0.00014   0.00001  -0.00063  -0.00062   2.11606
   R58        2.11610   0.00038   0.00015  -0.00227  -0.00213   2.11397
   R59        2.11657   0.00029   0.00013  -0.00205  -0.00192   2.11465
   R60        2.11820  -0.00012  -0.00001  -0.00018  -0.00019   2.11801
   R61        2.63190   0.00036   0.00005   0.00006   0.00011   2.63201
   R62        2.08076   0.00032   0.00003   0.00017   0.00020   2.08096
   R63        2.63613  -0.00029   0.00000  -0.00088  -0.00088   2.63525
   R64        2.07915  -0.00014  -0.00001  -0.00037  -0.00038   2.07877
   R65        2.61075   0.00032  -0.00001   0.00040   0.00039   2.61114
   R66        2.08868   0.00000   0.00003  -0.00050  -0.00047   2.08821
   R67        2.61050   0.00011   0.00000   0.00001   0.00002   2.61052
   R68        2.09337  -0.00037  -0.00007   0.00041   0.00033   2.09370
   R69        2.63738  -0.00008  -0.00001  -0.00030  -0.00031   2.63707
   R70        2.07917  -0.00009   0.00000  -0.00036  -0.00036   2.07880
   R71        2.63325   0.00056   0.00005   0.00043   0.00048   2.63373
   R72        2.07862  -0.00010   0.00001  -0.00065  -0.00063   2.07799
   R73        2.68894  -0.00036   0.00004  -0.00123  -0.00118   2.68776
   R74        2.07898  -0.00010   0.00001  -0.00033  -0.00033   2.07865
   R75        2.68934  -0.00034   0.00002  -0.00089  -0.00087   2.68847
   R76        2.07949  -0.00002   0.00002  -0.00040  -0.00038   2.07911
   R77        2.07845  -0.00013   0.00002  -0.00075  -0.00074   2.07771
    A1        2.02101  -0.00064  -0.00002  -0.00773  -0.00774   2.01327
    A2        1.92475  -0.00069   0.00000  -0.00294  -0.00294   1.92181
    A3        1.91712  -0.00059  -0.00010  -0.00009  -0.00018   1.91694
    A4        1.90365  -0.00262  -0.00080   0.00511   0.00429   1.90794
    A5        1.88220   0.00247   0.00028   0.00709   0.00736   1.88955
    A6        1.80193   0.00250   0.00072  -0.00039   0.00031   1.80224
    A7        1.83042  -0.00108   0.00150  -0.02303  -0.02153   1.80890
    A8        1.76225  -0.00060   0.00009  -0.00469  -0.00447   1.75778
    A9        1.93704  -0.00010  -0.00023  -0.00315  -0.00345   1.93359
   A10        1.82375   0.00103  -0.00166   0.02543   0.02368   1.84743
   A11        2.03844   0.00074   0.00073  -0.00167  -0.00119   2.03725
   A12        2.04097  -0.00025  -0.00037   0.00430   0.00381   2.04478
   A13        2.07145  -0.00253  -0.00033   0.00532   0.00499   2.07644
   A14        2.05025  -0.00475  -0.00030  -0.00058  -0.00088   2.04937
   A15        1.93341   0.00007   0.00001   0.00041   0.00042   1.93384
   A16        2.02092   0.00120   0.00066  -0.00184  -0.00118   2.01974
   A17        2.00165   0.00079   0.00026   0.00232   0.00258   2.00423
   A18        2.15952  -0.00003  -0.00022  -0.00033  -0.00059   2.15893
   A19        2.09896   0.00113   0.00026   0.00224   0.00245   2.10141
   A20        2.02420  -0.00109  -0.00010  -0.00132  -0.00147   2.02273
   A21        2.09182   0.00302  -0.00050   0.01743   0.01684   2.10866
   A22        2.04053  -0.00214   0.00025  -0.00668  -0.00653   2.03400
   A23        2.02699  -0.00021   0.00037  -0.00007   0.00022   2.02722
   A24        2.07618  -0.00003  -0.00010   0.00078   0.00068   2.07685
   A25        2.07681  -0.00004  -0.00011   0.00093   0.00082   2.07763
   A26        2.05992   0.00002  -0.00015   0.00051   0.00036   2.06028
   A27        1.91144   0.00589  -0.00041   0.02934   0.02893   1.94037
   A28        1.89969  -0.00208   0.00030  -0.00774  -0.00736   1.89233
   A29        1.88971  -0.00074   0.00086  -0.00496  -0.00420   1.88552
   A30        1.93420  -0.00312  -0.00001  -0.01229  -0.01229   1.92191
   A31        1.88001  -0.00027  -0.00027  -0.00180  -0.00216   1.87785
   A32        1.94807   0.00055  -0.00046  -0.00150  -0.00203   1.94604
   A33        1.99722   0.00268  -0.00002   0.00813   0.00802   2.00523
   A34        1.95759  -0.00149   0.00004  -0.00978  -0.00973   1.94786
   A35        1.87079  -0.00053  -0.00016   0.00163   0.00139   1.87218
   A36        1.90362  -0.00191   0.00007  -0.00806  -0.00796   1.89566
   A37        1.85214   0.00090   0.00024   0.00993   0.01014   1.86227
   A38        1.87534   0.00043  -0.00018  -0.00090  -0.00105   1.87429
   A39        2.03964  -0.00126   0.00019   0.00046   0.00064   2.04028
   A40        1.90278  -0.00016  -0.00021   0.00003  -0.00018   1.90260
   A41        1.88587   0.00139   0.00002   0.00296   0.00298   1.88885
   A42        1.87545   0.00071   0.00009  -0.00313  -0.00304   1.87241
   A43        1.86877  -0.00070  -0.00031   0.00082   0.00051   1.86928
   A44        1.88629   0.00009   0.00024  -0.00130  -0.00107   1.88522
   A45        2.01517  -0.00029   0.00022  -0.00304  -0.00282   2.01234
   A46        1.89156   0.00041   0.00009   0.00153   0.00162   1.89318
   A47        1.89535   0.00002  -0.00034   0.00391   0.00357   1.89892
   A48        1.89557  -0.00032  -0.00038   0.00233   0.00196   1.89752
   A49        1.89146   0.00011   0.00018  -0.00327  -0.00309   1.88837
   A50        1.86965   0.00009   0.00024  -0.00140  -0.00117   1.86848
   A51        1.95569  -0.00112  -0.00027   0.00041   0.00013   1.95582
   A52        1.92938   0.00046   0.00016   0.00241   0.00257   1.93195
   A53        1.87690   0.00047  -0.00005   0.00233   0.00227   1.87918
   A54        1.91548   0.00054   0.00012   0.00109   0.00120   1.91668
   A55        1.90619   0.00002  -0.00008  -0.00138  -0.00146   1.90473
   A56        1.87807  -0.00036   0.00014  -0.00514  -0.00500   1.87307
   A57        1.93510   0.00022   0.00009  -0.00078  -0.00069   1.93441
   A58        1.90490  -0.00025  -0.00009  -0.00074  -0.00083   1.90407
   A59        1.90642  -0.00002   0.00028  -0.00458  -0.00430   1.90211
   A60        1.92894  -0.00002  -0.00028   0.00277   0.00248   1.93142
   A61        1.89209  -0.00006   0.00006   0.00147   0.00152   1.89361
   A62        1.89584   0.00013  -0.00005   0.00185   0.00179   1.89762
   A63        2.09727  -0.00067  -0.00031   0.00311   0.00280   2.10006
   A64        2.10262   0.00035   0.00017  -0.00137  -0.00120   2.10142
   A65        2.08320   0.00032   0.00014  -0.00172  -0.00158   2.08162
   A66        1.86539   0.00010   0.00005   0.00053   0.00058   1.86597
   A67        1.90633   0.00008   0.00008  -0.00067  -0.00059   1.90574
   A68        1.93381  -0.00051  -0.00023  -0.00058  -0.00081   1.93301
   A69        1.84195   0.00018   0.00002   0.00023   0.00025   1.84220
   A70        1.95920   0.00012   0.00007   0.00033   0.00039   1.95959
   A71        1.95276   0.00007   0.00003   0.00019   0.00022   1.95298
   A72        2.11118  -0.00045  -0.00029   0.00215   0.00186   2.11304
   A73        2.11530   0.00097   0.00031  -0.00079  -0.00047   2.11482
   A74        2.05549  -0.00053  -0.00005  -0.00125  -0.00129   2.05419
   A75        1.92454   0.00081   0.00046  -0.00143  -0.00097   1.92357
   A76        1.92196   0.00004  -0.00013   0.00179   0.00166   1.92362
   A77        1.93686  -0.00024  -0.00017   0.00088   0.00071   1.93757
   A78        1.88946  -0.00043  -0.00026   0.00225   0.00199   1.89145
   A79        1.89534  -0.00012   0.00008  -0.00111  -0.00103   1.89431
   A80        1.89466  -0.00008   0.00001  -0.00239  -0.00239   1.89227
   A81        1.93117   0.00013   0.00005   0.00034   0.00039   1.93156
   A82        1.91930  -0.00003  -0.00008   0.00067   0.00060   1.91990
   A83        1.93087   0.00010   0.00005  -0.00020  -0.00015   1.93071
   A84        1.89363  -0.00006  -0.00001  -0.00044  -0.00045   1.89318
   A85        1.89506  -0.00009  -0.00001   0.00000  -0.00001   1.89505
   A86        1.89289  -0.00005  -0.00001  -0.00040  -0.00041   1.89249
   A87        1.84257   0.00006  -0.00002  -0.00026  -0.00029   1.84229
   A88        1.93270  -0.00006   0.00016  -0.00300  -0.00284   1.92986
   A89        1.92189  -0.00007   0.00009  -0.00335  -0.00327   1.91863
   A90        1.94115  -0.00002  -0.00007   0.00118   0.00111   1.94226
   A91        1.94119  -0.00004  -0.00005   0.00007   0.00002   1.94121
   A92        1.88485   0.00013  -0.00010   0.00506   0.00495   1.88981
   A93        2.08642  -0.00201   0.00015  -0.00444  -0.00432   2.08210
   A94        1.94944  -0.00007   0.00007  -0.00093  -0.00089   1.94855
   A95        2.24577   0.00207  -0.00014   0.00619   0.00602   2.25179
   A96        1.89723  -0.00009  -0.00001  -0.00040  -0.00041   1.89682
   A97        1.86440   0.00005  -0.00006   0.00160   0.00154   1.86593
   A98        1.87634   0.00021   0.00003   0.00132   0.00135   1.87769
   A99        1.94850  -0.00012   0.00007  -0.00352  -0.00344   1.94505
   A100       1.95027  -0.00017   0.00011  -0.00333  -0.00321   1.94705
   A101       1.92343   0.00013  -0.00015   0.00465   0.00449   1.92792
   A102       1.90548  -0.00023  -0.00005   0.00015   0.00010   1.90559
   A103       1.85666   0.00021   0.00013  -0.00115  -0.00102   1.85565
   A104       1.86893   0.00005  -0.00002   0.00025   0.00023   1.86916
   A105       1.96144  -0.00007   0.00003  -0.00106  -0.00103   1.96041
   A106       1.95363   0.00003   0.00008  -0.00211  -0.00203   1.95160
   A107       1.91283   0.00001  -0.00017   0.00399   0.00382   1.91665
   A108       2.09799  -0.00003  -0.00008   0.00129   0.00121   2.09920
   A109       2.09141  -0.00011  -0.00003  -0.00029  -0.00032   2.09109
   A110       2.09375   0.00014   0.00010  -0.00099  -0.00089   2.09286
   A111       2.09931  -0.00014  -0.00008   0.00085   0.00077   2.10007
   A112       2.09451   0.00003  -0.00007   0.00094   0.00087   2.09538
   A113       2.08936   0.00011   0.00015  -0.00179  -0.00163   2.08773
   A114       2.12803   0.00010  -0.00001   0.00086   0.00085   2.12888
   A115       2.07547  -0.00016  -0.00004  -0.00057  -0.00061   2.07485
   A116       2.07955   0.00006   0.00004  -0.00026  -0.00022   2.07933
   A117       2.12639   0.00019   0.00007  -0.00005   0.00002   2.12641
   A118       2.07500   0.00002  -0.00015   0.00199   0.00184   2.07684
   A119       2.08173  -0.00021   0.00008  -0.00197  -0.00189   2.07984
   A120       2.09763  -0.00011  -0.00003   0.00009   0.00006   2.09769
   A121       2.09152  -0.00003  -0.00005   0.00051   0.00046   2.09198
   A122       2.09403   0.00014   0.00008  -0.00060  -0.00053   2.09350
   A123       2.09654   0.00002   0.00000   0.00017   0.00017   2.09672
   A124       2.09071   0.00001   0.00007  -0.00109  -0.00103   2.08969
   A125       2.09592  -0.00003  -0.00007   0.00093   0.00085   2.09677
   A126       2.09733   0.00002   0.00000   0.00012   0.00012   2.09744
   A127       2.09024   0.00001  -0.00001   0.00022   0.00021   2.09045
   A128       2.09562  -0.00003   0.00000  -0.00033  -0.00033   2.09529
   A129       2.09843   0.00001  -0.00004   0.00073   0.00069   2.09912
   A130       2.08911  -0.00001   0.00000  -0.00007  -0.00007   2.08904
   A131       2.09565   0.00000   0.00004  -0.00067  -0.00063   2.09502
   A132       2.09170  -0.00006   0.00004  -0.00068  -0.00064   2.09107
   A133       2.09486   0.00005   0.00004  -0.00054  -0.00049   2.09437
   A134       2.09661   0.00000  -0.00008   0.00121   0.00113   2.09774
   A135       2.11111  -0.00006  -0.00001   0.00033   0.00032   2.11143
   A136       2.11082  -0.00014  -0.00001   0.00011   0.00010   2.11092
   A137       2.06063   0.00021   0.00002  -0.00040  -0.00038   2.06026
    D1        2.91250   0.00079   0.00103  -0.03037  -0.02933   2.88317
    D2       -0.19368   0.00034   0.00245  -0.05089  -0.04845  -0.24213
    D3       -1.13293  -0.00250   0.00043  -0.03872  -0.03829  -1.17121
    D4        2.04407  -0.00295   0.00184  -0.05924  -0.05741   1.98666
    D5        0.86516   0.00044   0.00076  -0.02872  -0.02795   0.83720
    D6       -2.24103  -0.00001   0.00217  -0.04924  -0.04707  -2.28810
    D7       -0.63006   0.00014  -0.00058   0.00578   0.00520  -0.62487
    D8        2.45722   0.00001  -0.00115   0.00832   0.00717   2.46439
    D9       -2.84705  -0.00037  -0.00069   0.01065   0.00996  -2.83709
   D10        0.24023  -0.00050  -0.00126   0.01319   0.01194   0.25217
   D11        1.42264   0.00040  -0.00024   0.00214   0.00189   1.42453
   D12       -1.77326   0.00027  -0.00081   0.00467   0.00386  -1.76940
   D13        1.77609  -0.00087  -0.00296   0.02249   0.01958   1.79567
   D14       -2.61558  -0.00028  -0.00427   0.04149   0.03723  -2.57835
   D15       -0.43999  -0.00099  -0.00477   0.04218   0.03735  -0.40264
   D16       -1.32559  -0.00022  -0.00209   0.03544   0.03322  -1.29237
   D17        3.11131   0.00044  -0.00209   0.03959   0.03765  -3.13423
   D18        0.82666  -0.00072  -0.00068   0.01234   0.01165   0.83830
   D19        1.52837  -0.00132   0.00504  -0.10888  -0.10383   1.42454
   D20       -2.85808  -0.00238   0.00620  -0.12776  -0.12167  -2.97975
   D21       -0.57491  -0.00064   0.00546  -0.10394  -0.09840  -0.67331
   D22        1.69537   0.00242   0.00194  -0.01820  -0.01625   1.67912
   D23       -2.47080   0.00092   0.00186  -0.02004  -0.01819  -2.48899
   D24       -0.35009  -0.00010   0.00200  -0.02947  -0.02746  -0.37755
   D25        2.50112  -0.00019   0.00019  -0.00209  -0.00190   2.49922
   D26       -1.79731   0.00011   0.00028  -0.00187  -0.00159  -1.79890
   D27        0.36154  -0.00009   0.00022  -0.00248  -0.00227   0.35927
   D28       -0.13732   0.00028  -0.00130   0.00771   0.00646  -0.13087
   D29        2.94942   0.00023   0.00106   0.02243   0.02344   2.97286
   D30        0.06926   0.00005  -0.00049   0.00359   0.00310   0.07236
   D31        2.17420  -0.00011  -0.00044   0.00010  -0.00034   2.17385
   D32       -2.04471   0.00017  -0.00063   0.00704   0.00641  -2.03830
   D33       -0.09064   0.00000  -0.00021   0.00093   0.00072  -0.08992
   D34       -2.21112   0.00009  -0.00029   0.00278   0.00249  -2.20863
   D35        2.02773  -0.00006  -0.00015  -0.00137  -0.00153   2.02620
   D36        1.00085  -0.00101   0.00306  -0.02768  -0.02461   0.97624
   D37        3.13058  -0.00111   0.00314  -0.03150  -0.02834   3.10224
   D38       -1.10656  -0.00032   0.00332  -0.03139  -0.02806  -1.13461
   D39       -2.17477  -0.00053   0.00172  -0.00790  -0.00620  -2.18097
   D40       -0.04503  -0.00063   0.00180  -0.01172  -0.00994  -0.05497
   D41        2.00102   0.00016   0.00197  -0.01161  -0.00965   1.99136
   D42       -1.89353   0.00029  -0.00254   0.03341   0.03088  -1.86265
   D43        0.23657  -0.00002  -0.00281   0.03553   0.03272   0.26930
   D44        2.26199   0.00032  -0.00267   0.03678   0.03413   2.29612
   D45        1.28082  -0.00015  -0.00122   0.01442   0.01319   1.29400
   D46       -2.87226  -0.00046  -0.00150   0.01654   0.01503  -2.85723
   D47       -0.84685  -0.00011  -0.00135   0.01779   0.01643  -0.83041
   D48       -1.42140  -0.00297  -0.00386  -0.04284  -0.04670  -1.46810
   D49        2.68142  -0.00129  -0.00397  -0.03023  -0.03417   2.64725
   D50        0.62709  -0.00064  -0.00367  -0.02464  -0.02831   0.59878
   D51        1.18656  -0.00174  -0.00348  -0.02194  -0.02545   1.16111
   D52       -0.99380  -0.00006  -0.00359  -0.00934  -0.01293  -1.00673
   D53       -3.04813   0.00059  -0.00330  -0.00375  -0.00706  -3.05520
   D54        2.90477  -0.00062  -0.00164  -0.03119  -0.03281   2.87195
   D55       -0.29795  -0.00085   0.00100  -0.01525  -0.01419  -0.31214
   D56        0.29283  -0.00126  -0.00198  -0.04993  -0.05197   0.24086
   D57       -2.90989  -0.00150   0.00066  -0.03399  -0.03335  -2.94323
   D58        2.96537  -0.00012  -0.00057   0.00292   0.00235   2.96772
   D59       -0.21481  -0.00002  -0.00053   0.00438   0.00385  -0.21096
   D60        0.22516   0.00001   0.00042  -0.00324  -0.00283   0.22233
   D61       -2.95502   0.00011   0.00046  -0.00179  -0.00133  -2.95635
   D62        1.00225   0.00019  -0.00083   0.02030   0.01946   1.02171
   D63       -3.07235  -0.00132  -0.00074   0.00681   0.00602  -3.06633
   D64       -1.05688  -0.00128  -0.00079   0.00703   0.00616  -1.05072
   D65       -1.09380   0.00095  -0.00094   0.01873   0.01786  -1.07594
   D66        1.11479  -0.00056  -0.00085   0.00523   0.00442   1.11921
   D67        3.13026  -0.00053  -0.00089   0.00545   0.00456   3.13481
   D68        3.05380   0.00237  -0.00019   0.02936   0.02922   3.08302
   D69       -1.02079   0.00086  -0.00009   0.01587   0.01578  -1.00501
   D70        0.99467   0.00090  -0.00014   0.01608   0.01592   1.01059
   D71        1.15766  -0.00272  -0.00040  -0.00370  -0.00410   1.15356
   D72       -0.98625  -0.00219  -0.00033  -0.00154  -0.00187  -0.98812
   D73       -3.00912  -0.00229  -0.00049   0.00111   0.00062  -3.00850
   D74       -3.02248   0.00129  -0.00072   0.02000   0.01928  -3.00321
   D75        1.11679   0.00182  -0.00065   0.02216   0.02151   1.13830
   D76       -0.90607   0.00172  -0.00081   0.02480   0.02399  -0.88208
   D77       -0.92706  -0.00079  -0.00138   0.00839   0.00702  -0.92004
   D78       -3.07097  -0.00026  -0.00130   0.01055   0.00925  -3.06171
   D79        1.18935  -0.00037  -0.00146   0.01319   0.01174   1.20109
   D80       -1.33544   0.00051   0.00108  -0.01458  -0.01347  -1.34890
   D81        0.80717   0.00076   0.00116  -0.01115  -0.00996   0.79721
   D82        2.85281   0.00086   0.00139  -0.01464  -0.01323   2.83959
   D83        2.71667  -0.00040   0.00103  -0.01159  -0.01059   2.70608
   D84       -1.42391  -0.00015   0.00110  -0.00816  -0.00708  -1.43099
   D85        0.62173  -0.00005   0.00133  -0.01165  -0.01034   0.61139
   D86        0.71618  -0.00071   0.00080  -0.01869  -0.01789   0.69829
   D87        2.85879  -0.00046   0.00087  -0.01526  -0.01439   2.84440
   D88       -1.37876  -0.00037   0.00110  -0.01875  -0.01765  -1.39641
   D89        1.40790  -0.00006   0.00101  -0.01204  -0.01103   1.39687
   D90       -2.74650  -0.00011   0.00065  -0.00958  -0.00893  -2.75543
   D91       -0.67608  -0.00011   0.00070  -0.01046  -0.00977  -0.68585
   D92       -0.72006  -0.00015   0.00103  -0.01373  -0.01269  -0.73275
   D93        1.40872  -0.00019   0.00068  -0.01127  -0.01059   1.39813
   D94       -2.80404  -0.00020   0.00072  -0.01215  -0.01143  -2.81547
   D95       -2.74554  -0.00014   0.00086  -0.01156  -0.01069  -2.75623
   D96       -0.61675  -0.00019   0.00050  -0.00910  -0.00859  -0.62535
   D97        1.45367  -0.00019   0.00055  -0.00998  -0.00943   1.44424
   D98       -1.21131   0.00023  -0.00282   0.03907   0.03625  -1.17506
   D99        1.94530   0.00023  -0.00280   0.03782   0.03501   1.98032
   D100       2.92141   0.00002  -0.00292   0.03491   0.03199   2.95340
   D101      -0.20516   0.00002  -0.00290   0.03366   0.03076  -0.17441
   D102       0.86645   0.00013  -0.00311   0.04132   0.03820   0.90465
   D103      -2.26012   0.00012  -0.00309   0.04006   0.03697  -2.22315
   D104      -1.06725  -0.00018   0.00057   0.00011   0.00068  -1.06657
   D105       3.13195  -0.00019   0.00069  -0.00291  -0.00223   3.12972
   D106       1.03363   0.00005   0.00087  -0.00166  -0.00079   1.03284
   D107       3.10126   0.00000   0.00082  -0.00030   0.00052   3.10178
   D108       1.01727   0.00000   0.00093  -0.00332  -0.00238   1.01489
   D109      -1.08105   0.00023   0.00112  -0.00207  -0.00095  -1.08199
   D110       1.02531  -0.00011   0.00101  -0.00507  -0.00406   1.02125
   D111      -1.05868  -0.00011   0.00112  -0.00809  -0.00697  -1.06565
   D112       3.12619   0.00012   0.00131  -0.00684  -0.00553   3.12066
   D113       1.08813  -0.00005  -0.00055   0.00214   0.00159   1.08973
   D114      -3.10339  -0.00006  -0.00057   0.00224   0.00167  -3.10172
   D115      -1.01284  -0.00009  -0.00060   0.00205   0.00145  -1.01139
   D116      -3.06255   0.00005  -0.00068   0.00246   0.00178  -3.06077
   D117      -0.97089   0.00003  -0.00070   0.00256   0.00186  -0.96903
   D118       1.11966   0.00001  -0.00073   0.00237   0.00164   1.12130
   D119      -0.98888   0.00004  -0.00080   0.00702   0.00622  -0.98266
   D120       1.10278   0.00003  -0.00082   0.00712   0.00630   1.10907
   D121      -3.08985   0.00001  -0.00085   0.00693   0.00608  -3.08378
   D122      -3.12689   0.00002   0.00006  -0.00068  -0.00061  -3.12750
   D123       0.02461  -0.00001   0.00008  -0.00120  -0.00112   0.02349
   D124      -0.00015   0.00002   0.00005   0.00056   0.00061   0.00046
   D125      -3.13184  -0.00001   0.00006   0.00004   0.00010  -3.13174
   D126       3.12643  -0.00002  -0.00004   0.00024   0.00020   3.12663
   D127      -0.01811  -0.00003  -0.00010   0.00050   0.00040  -0.01771
   D128      -0.00026  -0.00002  -0.00001  -0.00105  -0.00106  -0.00132
   D129       3.13838  -0.00003  -0.00008  -0.00078  -0.00086   3.13752
   D130       1.99654   0.00028  -0.00093   0.00647   0.00554   2.00208
   D131      -0.10625   0.00030  -0.00092   0.00684   0.00592  -0.10033
   D132      -2.18964   0.00022  -0.00095   0.00461   0.00365  -2.18599
   D133      -0.03152   0.00005  -0.00106   0.00689   0.00583  -0.02569
   D134      -2.13432   0.00007  -0.00105   0.00726   0.00622  -2.12811
   D135       2.06548   0.00000  -0.00108   0.00502   0.00395   2.06942
   D136      -2.16301  -0.00022  -0.00114   0.00630   0.00516  -2.15784
   D137       2.01738  -0.00020  -0.00113   0.00668   0.00555   2.02293
   D138      -0.06600  -0.00028  -0.00116   0.00444   0.00328  -0.06272
   D139      -2.02045  -0.00031   0.00086  -0.00701  -0.00615  -2.02660
   D140       2.21054  -0.00025   0.00090  -0.00666  -0.00575   2.20479
   D141       0.04749  -0.00020   0.00096  -0.00763  -0.00667   0.04081
   D142      -0.02049  -0.00007   0.00097  -0.00660  -0.00563  -0.02612
   D143      -2.07269  -0.00001   0.00101  -0.00624  -0.00523  -2.07792
   D144       2.04744   0.00004   0.00107  -0.00722  -0.00615   2.04129
   D145       2.11513   0.00024   0.00108  -0.00593  -0.00485   2.11028
   D146       0.06294   0.00030   0.00112  -0.00558  -0.00446   0.05848
   D147      -2.10012   0.00035   0.00118  -0.00655  -0.00537  -2.10549
   D148       3.09703   0.00001  -0.00013   0.00164   0.00151   3.09854
   D149      -0.02608   0.00004   0.00006  -0.00012  -0.00006  -0.02614
   D150       0.00794   0.00010   0.00040  -0.00082  -0.00041   0.00753
   D151      -3.11517   0.00013   0.00059  -0.00258  -0.00199  -3.11716
   D152      -3.09571   0.00002   0.00024  -0.00365  -0.00341  -3.09911
   D153       0.03448  -0.00021  -0.00008  -0.00616  -0.00624   0.02824
   D154      -0.00674  -0.00011  -0.00032  -0.00109  -0.00141  -0.00815
   D155       3.12344  -0.00034  -0.00063  -0.00360  -0.00423   3.11921
   D156       0.07381  -0.00004   0.00081  -0.00509  -0.00427   0.06954
   D157       2.12948   0.00003   0.00096  -0.00706  -0.00609   2.12338
   D158      -1.99230   0.00001   0.00082  -0.00420  -0.00338  -1.99568
   D159       2.17107  -0.00009   0.00095  -0.00821  -0.00726   2.16381
   D160      -2.05645  -0.00001   0.00110  -0.01018  -0.00908  -2.06553
   D161       0.10496  -0.00003   0.00096  -0.00733  -0.00638   0.09859
   D162      -2.01047   0.00003   0.00074  -0.00094  -0.00019  -2.01066
   D163       0.04520   0.00010   0.00089  -0.00291  -0.00202   0.04318
   D164       2.20661   0.00009   0.00075  -0.00006   0.00069   2.20730
   D165       0.00100  -0.00002  -0.00004  -0.00010  -0.00014   0.00086
   D166      -3.13586  -0.00003  -0.00010   0.00068   0.00058  -3.13528
   D167       3.13268   0.00001  -0.00006   0.00043   0.00037   3.13305
   D168      -0.00419  -0.00001  -0.00012   0.00121   0.00109  -0.00310
   D169      -0.00018   0.00001  -0.00003   0.00107   0.00104   0.00086
   D170       3.13721   0.00003  -0.00002   0.00182   0.00180   3.13900
   D171      -3.13882   0.00002   0.00004   0.00080   0.00083  -3.13799
   D172      -0.00144   0.00004   0.00004   0.00155   0.00159   0.00015
   D173       0.00061  -0.00004  -0.00014   0.00068   0.00054   0.00115
   D174      -3.14066   0.00005   0.00003   0.00081   0.00083  -3.13983
   D175       3.12368  -0.00007  -0.00033   0.00244   0.00211   3.12579
   D176      -0.01759   0.00002  -0.00016   0.00257   0.00241  -0.01518
   D177      -0.00297   0.00007  -0.00003   0.00309   0.00306   0.00010
   D178       3.13884  -0.00006  -0.00014   0.00155   0.00141   3.14025
   D179      -3.13311   0.00030   0.00029   0.00558   0.00587  -3.12724
   D180       0.00870   0.00017   0.00018   0.00405   0.00422   0.01292
   D181      -0.00144   0.00001   0.00000   0.00011   0.00011  -0.00133
   D182      -3.13836  -0.00003  -0.00008   0.00015   0.00007  -3.13830
   D183       3.13542   0.00002   0.00006  -0.00067  -0.00061   3.13481
   D184      -0.00151  -0.00002  -0.00002  -0.00063  -0.00065  -0.00215
   D185       0.00102   0.00000   0.00004  -0.00059  -0.00056   0.00047
   D186       3.13795   0.00004   0.00012  -0.00064  -0.00052   3.13743
   D187      -3.13635  -0.00003   0.00003  -0.00134  -0.00131  -3.13766
   D188       0.00057   0.00001   0.00011  -0.00139  -0.00128  -0.00070
   D189       3.09382   0.00007  -0.00018   0.00271   0.00253   3.09635
   D190      -0.01027  -0.00001  -0.00021   0.00128   0.00107  -0.00920
   D191      -0.04810  -0.00001  -0.00034   0.00257   0.00223  -0.04587
   D192       3.13100  -0.00010  -0.00038   0.00115   0.00077   3.13177
   D193      -3.09267  -0.00009   0.00026  -0.00455  -0.00430  -3.09696
   D194       0.01143   0.00000   0.00030  -0.00313  -0.00283   0.00859
   D195       0.04871   0.00004   0.00037  -0.00301  -0.00264   0.04607
   D196      -3.13038   0.00012   0.00041  -0.00159  -0.00118  -3.13156
         Item               Value     Threshold  Converged?
 Maximum Force            0.005889     0.000450     NO 
 RMS     Force            0.000901     0.000300     NO 
 Maximum Displacement     0.407825     0.001800     NO 
 RMS     Displacement     0.079925     0.001200     NO 
 Predicted change in Energy=-9.891925D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.238203   -1.664856   -0.070892
      2         15           0        0.279356   -1.466799    2.692960
      3          8           0        0.398340   -1.258431    1.092296
      4          8           0        3.821047   -0.094230   -0.882710
      5          8           0        7.065263    0.183777   -1.755406
      6          8           0       -4.112918   -2.678417   -0.514201
      7          8           0       -2.988073   -1.646334    1.324720
      8          8           0       -0.700406   -2.701988    2.836908
      9          8           0        1.725305   -2.020507    3.026070
     10          8           0        3.250087    0.292067    1.277510
     11          8           0       -0.125471   -0.230451    3.346207
     12          7           0       -1.813601   -1.758113   -0.875809
     13          7           0        1.773783    0.849828   -0.494369
     14          7           0       -5.420315    3.577126   -1.599591
     15          6           0       -0.318013   -0.214258    0.487702
     16          6           0        0.581489    1.057014    0.302736
     17          6           0       -0.833852   -0.706516   -0.887317
     18          6           0       -1.485690   -2.933782   -1.646838
     19          6           0       -0.287029    2.195439   -0.261981
     20          6           0       -0.414594   -3.849905   -1.026548
     21          6           0        0.262831    3.536602    0.073022
     22          6           0        5.145304   -0.443222   -0.444753
     23          6           0       -3.831697   -0.170896   -0.515409
     24          6           0       -1.016249   -4.731819    0.046010
     25          6           0        0.211943   -4.689626   -2.119219
     26          6           0        5.585598   -1.653023   -1.276369
     27          6           0        2.929212    0.346993    0.076281
     28          6           0        6.114650    0.687487   -0.817857
     29          6           0        6.756912   -1.166247   -2.116228
     30          6           0        0.279186    3.982858    1.400935
     31          6           0        0.754147    4.372883   -0.935974
     32          6           0       -4.503409    0.007908   -1.733915
     33          6           0       -3.731379    0.936282    0.343487
     34          6           0        0.778795    5.245372    1.711331
     35          6           0        1.252797    5.636839   -0.622232
     36          6           0       -5.046258    1.225146   -2.098457
     37          6           0       -4.261782    2.167498    0.010141
     38          6           0        1.265836    6.075250    0.700662
     39          6           0       -4.933411    2.346742   -1.231146
     40          1           0       -1.171175    0.067719    1.173475
     41          1           0        0.920364    1.371393    1.341411
     42          1           0        0.061693   -1.046252   -1.478261
     43          1           0       -1.281913    0.188795   -1.414576
     44          1           0       -2.430348   -3.534404   -1.803298
     45          1           0       -1.125780   -2.611151   -2.666794
     46          1           0       -0.396861    2.095922   -1.377399
     47          1           0       -1.316343    2.095448    0.186852
     48          1           0        0.386986   -3.210986   -0.556332
     49          1           0        1.634070    0.642315   -1.458444
     50          1           0        5.156256   -0.656831    0.653475
     51          1           0       -1.440029   -4.104778    0.868877
     52          1           0       -0.234199   -5.399662    0.479727
     53          1           0       -1.832901   -5.369302   -0.371174
     54          1           0        0.728178   -4.041535   -2.867139
     55          1           0        0.962248   -5.389466   -1.680053
     56          1           0       -0.565871   -5.291888   -2.647124
     57          1           0        4.747382   -2.012661   -1.919896
     58          1           0        5.892070   -2.488762   -0.600451
     59          1           0        6.692529    1.042020    0.073350
     60          1           0        5.581372    1.542536   -1.303572
     61          1           0        7.687095   -1.760875   -1.933484
     62          1           0        6.513949   -1.167556   -3.210380
     63          1           0       -0.096565    3.328553    2.203017
     64          1           0        0.751035    4.034079   -1.982535
     65          1           0       -4.614198   -0.855943   -2.414049
     66          1           0       -3.224090    0.813602    1.320797
     67          1           0        0.793891    5.586556    2.757029
     68          1           0        1.638663    6.284887   -1.422429
     69          1           0       -5.567080    1.324296   -3.062230
     70          1           0       -4.163980    3.010644    0.710151
     71          1           0        1.662377    7.070055    0.949589
     72          1           0       -1.629271   -2.521998    2.656636
     73          1           0        2.404440   -1.347578    3.113789
     74          1           0       -5.462423    4.298914   -0.923003
     75          1           0       -6.017107    3.641680   -2.386823
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0940842      0.0661250      0.0492609
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2728.6530024356 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.688449638416     A.U. after   14 cycles
             Convg  =    0.6232D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000845213   -0.002814141   -0.002424527
      2       15           0.003548175   -0.000651173    0.000816103
      3        8          -0.004069451    0.000613275   -0.002661984
      4        8           0.000152843    0.000057411   -0.000676031
      5        8          -0.000865347   -0.000365821   -0.000496297
      6        8           0.000164315    0.000187678   -0.000314608
      7        8          -0.000720313    0.001290805    0.000246732
      8        8          -0.002845979   -0.000590641   -0.001088721
      9        8          -0.000913810   -0.000124870    0.002325494
     10        8           0.002791762   -0.000483827   -0.000942793
     11        8          -0.001200369   -0.000043965   -0.000209379
     12        7           0.000346038   -0.000939031    0.001970306
     13        7           0.002297288    0.001304209    0.002690225
     14        7          -0.000327086    0.001443594    0.000080983
     15        6           0.000076694    0.000130252   -0.000902170
     16        6          -0.002924433    0.003185565   -0.000882697
     17        6           0.001342297   -0.001272347    0.000364126
     18        6          -0.000585037    0.001518380   -0.000297799
     19        6           0.001265595   -0.001450731   -0.000615622
     20        6           0.000725107   -0.000139941    0.000223345
     21        6          -0.000775916   -0.000540516   -0.000599336
     22        6           0.000890297   -0.000826154   -0.000377743
     23        6          -0.000994170    0.000601271    0.000926608
     24        6           0.000245604   -0.000796021   -0.000452236
     25        6           0.000466666   -0.000064086    0.000231675
     26        6           0.000077581    0.000583493    0.001744292
     27        6           0.000442682    0.000548440    0.002939575
     28        6          -0.000194887    0.000128316    0.000790695
     29        6           0.000054236   -0.000239911   -0.000927901
     30        6           0.000424382    0.000733891   -0.000083239
     31        6           0.000405888    0.000121821    0.000084285
     32        6           0.000510989    0.000051834   -0.000463916
     33        6          -0.000050472   -0.000447102    0.000065887
     34        6          -0.000420453   -0.000488430   -0.000057925
     35        6           0.000238042    0.000192933   -0.000235076
     36        6           0.000034315   -0.000284131   -0.000202626
     37        6          -0.000214465   -0.000170542    0.000250596
     38        6          -0.000071429    0.000145485    0.000433388
     39        6           0.000484277   -0.001875144   -0.000202832
     40        1           0.000520837   -0.001809575   -0.000156560
     41        1          -0.000521668    0.000301853   -0.000981067
     42        1          -0.000694435    0.000876408   -0.000730118
     43        1           0.000200864    0.000570931    0.000417152
     44        1          -0.000074256    0.000441360    0.000142980
     45        1          -0.000269922   -0.000713026   -0.000141424
     46        1          -0.000403651   -0.000039186    0.001341191
     47        1          -0.000662153   -0.000579099   -0.000486487
     48        1          -0.000433403    0.000180236   -0.000010028
     49        1          -0.000170292   -0.000394255   -0.000064573
     50        1           0.000373641    0.000168263    0.001474158
     51        1          -0.000162058    0.000376960    0.000595465
     52        1          -0.000307094    0.000108951    0.000188825
     53        1          -0.000036236   -0.000024954   -0.000287602
     54        1          -0.000116969   -0.000124614   -0.000235602
     55        1          -0.000248507    0.000346855    0.000098712
     56        1           0.000213256    0.000122107   -0.000161329
     57        1           0.001074998    0.000265173   -0.000679942
     58        1           0.000124715   -0.000138187   -0.000262377
     59        1          -0.000200648   -0.000180664   -0.000146856
     60        1           0.000170330   -0.001103812   -0.000055340
     61        1          -0.000468739    0.000768568   -0.000393589
     62        1          -0.000291012    0.000028222   -0.000036264
     63        1           0.000210705    0.000197297    0.000222693
     64        1           0.000094207    0.000202007    0.000033713
     65        1           0.000212045    0.000234349    0.000002286
     66        1           0.000815244   -0.000151283    0.000038858
     67        1           0.000115542    0.000089187    0.000099689
     68        1          -0.000131165   -0.000161343    0.000000954
     69        1           0.000109080    0.000055501    0.000001340
     70        1          -0.000109400   -0.000045906    0.000181502
     71        1          -0.000038957   -0.000155423   -0.000091316
     72        1           0.000301914    0.000909994    0.000902832
     73        1           0.000257209    0.000466277   -0.001944845
     74        1           0.000178334    0.000386014   -0.000304091
     75        1          -0.000289027    0.000294688    0.000358201
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004069451 RMS     0.000915327

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.008735371 RMS     0.001173687
 Search for a local minimum.
 Step number  26 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   25   26
 DE= -3.17D-04 DEPred=-9.89D-04 R= 3.20D-01
 Trust test= 3.20D-01 RLast= 2.99D-01 DXMaxT set to 2.35D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00058   0.00133   0.00247   0.00371   0.00376
     Eigenvalues ---    0.00379   0.00405   0.00560   0.00641   0.00745
     Eigenvalues ---    0.00781   0.00869   0.01120   0.01200   0.01397
     Eigenvalues ---    0.01431   0.01554   0.01556   0.01594   0.01643
     Eigenvalues ---    0.01967   0.02003   0.02102   0.02142   0.02148
     Eigenvalues ---    0.02156   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02159   0.02171   0.02179   0.02392
     Eigenvalues ---    0.02682   0.02968   0.03255   0.03369   0.03489
     Eigenvalues ---    0.03829   0.03929   0.04120   0.04324   0.04427
     Eigenvalues ---    0.04688   0.04772   0.04879   0.05061   0.05168
     Eigenvalues ---    0.05244   0.05331   0.05392   0.05440   0.05572
     Eigenvalues ---    0.05595   0.05669   0.05675   0.05726   0.05788
     Eigenvalues ---    0.05924   0.06052   0.06164   0.06467   0.06605
     Eigenvalues ---    0.07115   0.07290   0.08524   0.08692   0.09277
     Eigenvalues ---    0.09743   0.09968   0.10230   0.10484   0.11011
     Eigenvalues ---    0.11216   0.11542   0.11647   0.11865   0.12788
     Eigenvalues ---    0.13459   0.13579   0.13834   0.14432   0.14921
     Eigenvalues ---    0.15018   0.15732   0.15932   0.15980   0.15989
     Eigenvalues ---    0.15996   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16012   0.16016   0.16030   0.16075   0.16112
     Eigenvalues ---    0.16247   0.16390   0.16704   0.17538   0.18534
     Eigenvalues ---    0.19218   0.19648   0.20465   0.20733   0.21385
     Eigenvalues ---    0.21802   0.21996   0.22000   0.22002   0.22047
     Eigenvalues ---    0.22713   0.22910   0.23142   0.23454   0.23534
     Eigenvalues ---    0.24609   0.24866   0.24933   0.24982   0.25032
     Eigenvalues ---    0.25389   0.25991   0.27754   0.28091   0.28790
     Eigenvalues ---    0.29243   0.29487   0.29504   0.29763   0.30231
     Eigenvalues ---    0.30921   0.31265   0.31741   0.32126   0.33698
     Eigenvalues ---    0.33867   0.33892   0.34043   0.34078   0.34098
     Eigenvalues ---    0.34123   0.34149   0.34177   0.34203   0.34213
     Eigenvalues ---    0.34226   0.34228   0.34239   0.34258   0.34315
     Eigenvalues ---    0.34373   0.34386   0.34402   0.34494   0.34632
     Eigenvalues ---    0.34684   0.35074   0.35160   0.35175   0.35184
     Eigenvalues ---    0.35218   0.35253   0.35265   0.35270   0.35278
     Eigenvalues ---    0.35708   0.35967   0.37702   0.38539   0.39226
     Eigenvalues ---    0.40248   0.42071   0.42122   0.42358   0.43273
     Eigenvalues ---    0.44333   0.45099   0.45477   0.45752   0.45968
     Eigenvalues ---    0.46128   0.46445   0.46457   0.46468   0.46477
     Eigenvalues ---    0.46496   0.46505   0.46815   0.47191   0.47785
     Eigenvalues ---    0.48334   0.49075   0.51035   0.51222   0.51374
     Eigenvalues ---    0.57564   0.64414   0.68701   0.75430   0.84691
     Eigenvalues ---    0.91505   0.93957   0.97106   1.254481000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.63916495D-03 EMin= 5.83500214D-04
 Quartic linear search produced a step of -0.40543.
 Iteration  1 RMS(Cart)=  0.17467078 RMS(Int)=  0.00370240
 Iteration  2 RMS(Cart)=  0.00828184 RMS(Int)=  0.00002915
 Iteration  3 RMS(Cart)=  0.00002018 RMS(Int)=  0.00002622
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002622
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66509   0.00031  -0.00036  -0.00011  -0.00047   2.66462
    R2        2.67958   0.00074   0.00230  -0.00204   0.00026   2.67984
    R3        3.09712  -0.00052  -0.00140   0.00063  -0.00077   3.09635
    R4        3.15179  -0.00008  -0.00051  -0.00031  -0.00083   3.15097
    R5        3.05861   0.00083  -0.00250   0.01103   0.00853   3.06715
    R6        2.99171  -0.00178  -0.00104  -0.00232  -0.00335   2.98836
    R7        2.99289   0.00071   0.00132  -0.00290  -0.00158   2.99131
    R8        2.75095  -0.00005  -0.00043   0.00164   0.00121   2.75216
    R9        2.65168   0.00198   0.00015   0.00384   0.00399   2.65567
   R10        2.71704  -0.00106   0.00047  -0.00138  -0.00091   2.71613
   R11        2.61146  -0.00060   0.00087  -0.00317  -0.00230   2.60916
   R12        2.69668   0.00100   0.00042   0.00251   0.00293   2.69961
   R13        2.70425   0.00088  -0.00046   0.00410   0.00364   2.70789
   R14        1.82012  -0.00006  -0.00067   0.00202   0.00136   1.82147
   R15        1.81429  -0.00049  -0.00171   0.00370   0.00199   1.81628
   R16        2.35188  -0.00211  -0.00060   0.00080   0.00020   2.35208
   R17        2.71615  -0.00017  -0.00036  -0.00071  -0.00108   2.71507
   R18        2.72816   0.00092   0.00049   0.00169   0.00218   2.73034
   R19        2.73839  -0.00734  -0.00116  -0.00696  -0.00812   2.73027
   R20        2.61405  -0.00337   0.00106  -0.00457  -0.00351   2.61054
   R21        1.88217   0.00000  -0.00066   0.00169   0.00103   1.88320
   R22        2.59566  -0.00217  -0.00068  -0.00250  -0.00317   2.59248
   R23        1.87123  -0.00051  -0.00048  -0.00023  -0.00072   1.87052
   R24        1.87079  -0.00053  -0.00046  -0.00038  -0.00084   1.86995
   R25        2.96359  -0.00388  -0.00139   0.00202   0.00063   2.96422
   R26        2.92699   0.00052   0.00061  -0.00415  -0.00353   2.92346
   R27        2.13604   0.00070   0.00003   0.00229   0.00232   2.13836
   R28        2.90873   0.00166   0.00139   0.00065   0.00204   2.91077
   R29        2.14841  -0.00057   0.00071  -0.00114  -0.00043   2.14798
   R30        2.12679   0.00126   0.00075   0.00170   0.00245   2.12925
   R31        2.13827  -0.00059   0.00031  -0.00158  -0.00127   2.13700
   R32        2.90999  -0.00018  -0.00107   0.00165   0.00058   2.91057
   R33        2.13598   0.00006   0.00038  -0.00020   0.00018   2.13616
   R34        2.13291   0.00044   0.00038   0.00084   0.00121   2.13412
   R35        2.81137  -0.00033  -0.00002  -0.00002  -0.00004   2.81133
   R36        2.12636  -0.00139  -0.00133  -0.00036  -0.00169   2.12467
   R37        2.13040  -0.00079  -0.00088  -0.00019  -0.00108   2.12932
   R38        2.85976  -0.00027  -0.00051   0.00139   0.00089   2.86065
   R39        2.86068   0.00016   0.00052  -0.00130  -0.00078   2.85990
   R40        2.13117   0.00033   0.00018   0.00151   0.00169   2.13286
   R41        2.64748  -0.00009   0.00046  -0.00070  -0.00023   2.64725
   R42        2.64483  -0.00057  -0.00063   0.00012  -0.00052   2.64431
   R43        2.89632   0.00057  -0.00063   0.00369   0.00306   2.89938
   R44        2.90142   0.00106   0.00009   0.00299   0.00307   2.90449
   R45        2.11434   0.00137   0.00203  -0.00048   0.00156   2.11590
   R46        2.65096   0.00070   0.00017   0.00153   0.00170   2.65266
   R47        2.65479   0.00033  -0.00045   0.00262   0.00218   2.65697
   R48        2.11268   0.00032  -0.00035   0.00168   0.00133   2.11401
   R49        2.10916   0.00029   0.00085  -0.00088  -0.00002   2.10914
   R50        2.11053   0.00004   0.00072  -0.00168  -0.00096   2.10957
   R51        2.10931   0.00029   0.00043  -0.00014   0.00030   2.10961
   R52        2.10906   0.00044   0.00055  -0.00004   0.00051   2.10957
   R53        2.10973   0.00028   0.00039  -0.00009   0.00030   2.11003
   R54        2.87480   0.00151   0.00060   0.00380   0.00441   2.87921
   R55        2.10946   0.00127   0.00142   0.00068   0.00210   2.11156
   R56        2.11214  -0.00026  -0.00007   0.00007   0.00000   2.11215
   R57        2.11606   0.00005   0.00025   0.00020   0.00045   2.11651
   R58        2.11397   0.00108   0.00086   0.00156   0.00242   2.11639
   R59        2.11465   0.00091   0.00078   0.00130   0.00208   2.11673
   R60        2.11801  -0.00009   0.00008   0.00025   0.00032   2.11834
   R61        2.63201   0.00042  -0.00004   0.00085   0.00081   2.63282
   R62        2.08096   0.00035  -0.00008   0.00128   0.00119   2.08216
   R63        2.63525   0.00009   0.00036  -0.00058  -0.00022   2.63503
   R64        2.07877   0.00002   0.00015  -0.00026  -0.00010   2.07867
   R65        2.61114   0.00016  -0.00016   0.00064   0.00048   2.61162
   R66        2.08821   0.00023   0.00019  -0.00009   0.00010   2.08831
   R67        2.61052   0.00000  -0.00001   0.00006   0.00005   2.61057
   R68        2.09370  -0.00049  -0.00014  -0.00041  -0.00055   2.09315
   R69        2.63707   0.00003   0.00012  -0.00011   0.00001   2.63708
   R70        2.07880   0.00005   0.00015  -0.00010   0.00005   2.07885
   R71        2.63373   0.00046  -0.00019   0.00133   0.00113   2.63486
   R72        2.07799   0.00014   0.00026  -0.00016   0.00010   2.07809
   R73        2.68776   0.00016   0.00048   0.00051   0.00099   2.68875
   R74        2.07865   0.00004   0.00013  -0.00010   0.00004   2.07869
   R75        2.68847   0.00024   0.00035   0.00059   0.00095   2.68941
   R76        2.07911   0.00020   0.00015   0.00030   0.00046   2.07956
   R77        2.07771   0.00012   0.00030  -0.00026   0.00004   2.07774
    A1        2.01327   0.00021   0.00314  -0.01170  -0.00866   2.00461
    A2        1.92181  -0.00101   0.00119  -0.00732  -0.00620   1.91562
    A3        1.91694  -0.00072   0.00007   0.00056   0.00066   1.91759
    A4        1.90794  -0.00132  -0.00174  -0.00792  -0.00979   1.89815
    A5        1.88955   0.00064  -0.00298   0.01623   0.01328   1.90283
    A6        1.80224   0.00249  -0.00013   0.01331   0.01317   1.81541
    A7        1.80890   0.00307   0.00873   0.00350   0.01223   1.82112
    A8        1.75778  -0.00151   0.00181  -0.01840  -0.01669   1.74109
    A9        1.93359  -0.00072   0.00140  -0.02172  -0.02037   1.91322
   A10        1.84743  -0.00214  -0.00960   0.00649  -0.00309   1.84434
   A11        2.03725   0.00175   0.00048   0.01697   0.01754   2.05479
   A12        2.04478  -0.00046  -0.00155   0.00786   0.00612   2.05090
   A13        2.07644   0.00113  -0.00202   0.00528   0.00325   2.07970
   A14        2.04937  -0.00315   0.00036  -0.00885  -0.00849   2.04088
   A15        1.93384   0.00003  -0.00017   0.00119   0.00101   1.93485
   A16        2.01974   0.00191   0.00048   0.00585   0.00633   2.02607
   A17        2.00423   0.00071  -0.00105   0.00468   0.00363   2.00786
   A18        2.15893   0.00243   0.00024   0.00251   0.00267   2.16160
   A19        2.10141  -0.00109  -0.00099   0.00281   0.00174   2.10315
   A20        2.02273  -0.00135   0.00059  -0.00486  -0.00435   2.01839
   A21        2.10866  -0.00874  -0.00683  -0.00252  -0.00934   2.09932
   A22        2.03400   0.00431   0.00265  -0.00252   0.00015   2.03415
   A23        2.02722   0.00342  -0.00009   0.00400   0.00391   2.03112
   A24        2.07685  -0.00007  -0.00027   0.00075   0.00048   2.07733
   A25        2.07763  -0.00011  -0.00033   0.00080   0.00047   2.07810
   A26        2.06028   0.00012  -0.00015   0.00078   0.00063   2.06091
   A27        1.94037  -0.00691  -0.01173   0.01646   0.00473   1.94510
   A28        1.89233   0.00210   0.00298  -0.00423  -0.00126   1.89107
   A29        1.88552   0.00288   0.00170   0.01272   0.01448   1.89999
   A30        1.92191   0.00345   0.00498  -0.00941  -0.00446   1.91745
   A31        1.87785  -0.00044   0.00088  -0.00770  -0.00686   1.87099
   A32        1.94604  -0.00125   0.00082  -0.00718  -0.00638   1.93966
   A33        2.00523  -0.00423  -0.00325   0.00275  -0.00049   2.00474
   A34        1.94786   0.00192   0.00395  -0.00291   0.00100   1.94887
   A35        1.87218  -0.00018  -0.00056  -0.00973  -0.01026   1.86192
   A36        1.89566   0.00355   0.00323   0.00612   0.00932   1.90498
   A37        1.86227  -0.00018  -0.00411   0.00603   0.00193   1.86420
   A38        1.87429  -0.00092   0.00043  -0.00251  -0.00212   1.87217
   A39        2.04028   0.00314  -0.00026   0.00195   0.00169   2.04197
   A40        1.90260  -0.00067   0.00007  -0.00205  -0.00197   1.90063
   A41        1.88885  -0.00145  -0.00121   0.00188   0.00067   1.88952
   A42        1.87241  -0.00156   0.00123  -0.00277  -0.00154   1.87087
   A43        1.86928  -0.00017  -0.00021  -0.00139  -0.00160   1.86768
   A44        1.88522   0.00062   0.00043   0.00255   0.00298   1.88820
   A45        2.01234   0.00063   0.00115  -0.00115  -0.00001   2.01233
   A46        1.89318   0.00001  -0.00066   0.00307   0.00241   1.89560
   A47        1.89892  -0.00055  -0.00145  -0.00027  -0.00172   1.89721
   A48        1.89752  -0.00060  -0.00079  -0.00316  -0.00395   1.89357
   A49        1.88837   0.00024   0.00125   0.00073   0.00198   1.89036
   A50        1.86848   0.00027   0.00047   0.00092   0.00139   1.86987
   A51        1.95582  -0.00073  -0.00005  -0.00556  -0.00562   1.95021
   A52        1.93195   0.00034  -0.00104   0.00638   0.00534   1.93728
   A53        1.87918   0.00065  -0.00092   0.00443   0.00349   1.88267
   A54        1.91668   0.00019  -0.00049   0.00275   0.00227   1.91895
   A55        1.90473  -0.00025   0.00059  -0.00392  -0.00332   1.90141
   A56        1.87307  -0.00018   0.00203  -0.00419  -0.00217   1.87090
   A57        1.93441   0.00020   0.00028   0.00086   0.00113   1.93554
   A58        1.90407  -0.00009   0.00034  -0.00270  -0.00236   1.90171
   A59        1.90211   0.00011   0.00174  -0.00007   0.00167   1.90378
   A60        1.93142  -0.00024  -0.00101  -0.00126  -0.00227   1.92915
   A61        1.89361  -0.00006  -0.00062   0.00091   0.00029   1.89390
   A62        1.89762   0.00008  -0.00072   0.00236   0.00164   1.89926
   A63        2.10006  -0.00087  -0.00113  -0.00188  -0.00302   2.09705
   A64        2.10142   0.00028   0.00049   0.00119   0.00168   2.10310
   A65        2.08162   0.00059   0.00064   0.00067   0.00131   2.08293
   A66        1.86597  -0.00005  -0.00023   0.00223   0.00200   1.86797
   A67        1.90574   0.00018   0.00024   0.00010   0.00034   1.90608
   A68        1.93301  -0.00036   0.00033  -0.00707  -0.00674   1.92627
   A69        1.84220   0.00010  -0.00010   0.00124   0.00112   1.84332
   A70        1.95959   0.00009  -0.00016   0.00216   0.00201   1.96160
   A71        1.95298   0.00006  -0.00009   0.00174   0.00165   1.95462
   A72        2.11304  -0.00115  -0.00075  -0.00169  -0.00246   2.11057
   A73        2.11482   0.00129   0.00019   0.00318   0.00335   2.11817
   A74        2.05419  -0.00015   0.00052  -0.00200  -0.00149   2.05270
   A75        1.92357   0.00084   0.00039   0.00577   0.00616   1.92973
   A76        1.92362  -0.00018  -0.00067  -0.00043  -0.00110   1.92252
   A77        1.93757  -0.00044  -0.00029  -0.00131  -0.00160   1.93597
   A78        1.89145  -0.00044  -0.00081  -0.00286  -0.00367   1.88778
   A79        1.89431   0.00001   0.00042   0.00120   0.00161   1.89592
   A80        1.89227   0.00020   0.00097  -0.00252  -0.00156   1.89071
   A81        1.93156   0.00008  -0.00016   0.00065   0.00049   1.93205
   A82        1.91990  -0.00009  -0.00024  -0.00017  -0.00041   1.91949
   A83        1.93071   0.00012   0.00006   0.00047   0.00053   1.93125
   A84        1.89318  -0.00001   0.00018  -0.00039  -0.00021   1.89297
   A85        1.89505  -0.00008   0.00001  -0.00020  -0.00019   1.89486
   A86        1.89249  -0.00002   0.00016  -0.00040  -0.00024   1.89225
   A87        1.84229   0.00002   0.00012  -0.00072  -0.00061   1.84167
   A88        1.92986   0.00010   0.00115   0.00014   0.00130   1.93116
   A89        1.91863   0.00012   0.00132  -0.00128   0.00005   1.91868
   A90        1.94226  -0.00005  -0.00045   0.00039  -0.00006   1.94221
   A91        1.94121  -0.00010  -0.00001  -0.00040  -0.00040   1.94081
   A92        1.88981  -0.00008  -0.00201   0.00175  -0.00026   1.88955
   A93        2.08210   0.00121   0.00175  -0.00382  -0.00206   2.08004
   A94        1.94855   0.00152   0.00036   0.00223   0.00260   1.95115
   A95        2.25179  -0.00271  -0.00244   0.00216  -0.00027   2.25152
   A96        1.89682  -0.00002   0.00016  -0.00104  -0.00089   1.89593
   A97        1.86593  -0.00016  -0.00062   0.00041  -0.00021   1.86573
   A98        1.87769   0.00001  -0.00055   0.00234   0.00180   1.87949
   A99        1.94505   0.00023   0.00140  -0.00206  -0.00066   1.94439
   A100       1.94705   0.00015   0.00130  -0.00082   0.00048   1.94754
   A101       1.92792  -0.00022  -0.00182   0.00134  -0.00048   1.92744
   A102       1.90559  -0.00013  -0.00004  -0.00073  -0.00078   1.90481
   A103       1.85565   0.00016   0.00041   0.00178   0.00220   1.85785
   A104       1.86916  -0.00010  -0.00009  -0.00049  -0.00059   1.86857
   A105       1.96041   0.00004   0.00042  -0.00032   0.00010   1.96051
   A106       1.95160   0.00025   0.00082  -0.00039   0.00043   1.95203
   A107       1.91665  -0.00024  -0.00155   0.00024  -0.00131   1.91533
   A108       2.09920  -0.00026  -0.00049   0.00009  -0.00041   2.09879
   A109       2.09109   0.00007   0.00013  -0.00071  -0.00058   2.09051
   A110       2.09286   0.00018   0.00036   0.00063   0.00099   2.09385
   A111       2.10007  -0.00025  -0.00031  -0.00058  -0.00089   2.09918
   A112       2.09538  -0.00011  -0.00035   0.00009  -0.00026   2.09512
   A113       2.08773   0.00035   0.00066   0.00049   0.00115   2.08888
   A114       2.12888  -0.00004  -0.00035   0.00123   0.00089   2.12977
   A115       2.07485  -0.00007   0.00025  -0.00098  -0.00073   2.07412
   A116       2.07933   0.00011   0.00009  -0.00027  -0.00018   2.07915
   A117       2.12641   0.00020  -0.00001   0.00070   0.00069   2.12710
   A118       2.07684  -0.00004  -0.00075   0.00114   0.00038   2.07722
   A119       2.07984  -0.00016   0.00077  -0.00197  -0.00122   2.07862
   A120       2.09769  -0.00013  -0.00003  -0.00041  -0.00044   2.09725
   A121       2.09198  -0.00010  -0.00019  -0.00016  -0.00035   2.09163
   A122       2.09350   0.00023   0.00021   0.00058   0.00079   2.09429
   A123       2.09672   0.00002  -0.00007   0.00039   0.00032   2.09704
   A124       2.08969   0.00015   0.00042  -0.00028   0.00013   2.08982
   A125       2.09677  -0.00017  -0.00035  -0.00010  -0.00045   2.09633
   A126       2.09744  -0.00009  -0.00005  -0.00021  -0.00026   2.09719
   A127       2.09045  -0.00002  -0.00008   0.00018   0.00009   2.09054
   A128       2.09529   0.00011   0.00013   0.00003   0.00016   2.09545
   A129       2.09912  -0.00018  -0.00028   0.00031   0.00003   2.09915
   A130       2.08904   0.00000   0.00003  -0.00053  -0.00051   2.08853
   A131       2.09502   0.00019   0.00025   0.00022   0.00047   2.09548
   A132       2.09107   0.00002   0.00026  -0.00015   0.00011   2.09117
   A133       2.09437   0.00013   0.00020   0.00003   0.00023   2.09460
   A134       2.09774  -0.00015  -0.00046   0.00013  -0.00033   2.09741
   A135       2.11143  -0.00009  -0.00013   0.00030   0.00017   2.11160
   A136       2.11092  -0.00017  -0.00004  -0.00003  -0.00008   2.11085
   A137       2.06026   0.00026   0.00015  -0.00010   0.00005   2.06030
    D1        2.88317   0.00014   0.01189  -0.09432  -0.08245   2.80072
    D2       -0.24213   0.00040   0.01964  -0.12956  -0.11000  -0.35213
    D3       -1.17121  -0.00129   0.01552  -0.12051  -0.10489  -1.27610
    D4        1.98666  -0.00104   0.02328  -0.15575  -0.13243   1.85423
    D5        0.83720   0.00011   0.01133  -0.09873  -0.08739   0.74982
    D6       -2.28810   0.00037   0.01908  -0.13397  -0.11493  -2.40303
    D7       -0.62487   0.00004  -0.00211  -0.04646  -0.04858  -0.67344
    D8        2.46439  -0.00023  -0.00291  -0.05814  -0.06106   2.40333
    D9       -2.83709  -0.00018  -0.00404  -0.04338  -0.04737  -2.88446
   D10        0.25217  -0.00044  -0.00484  -0.05506  -0.05985   0.19231
   D11        1.42453  -0.00014  -0.00077  -0.04764  -0.04844   1.37610
   D12       -1.76940  -0.00040  -0.00157  -0.05932  -0.06092  -1.83032
   D13        1.79567   0.00265  -0.00794   0.11155   0.10357   1.89924
   D14       -2.57835   0.00075  -0.01510   0.11352   0.09822  -2.48013
   D15       -0.40264  -0.00104  -0.01514   0.10118   0.08628  -0.31636
   D16       -1.29237  -0.00166  -0.01347   0.13633   0.12286  -1.16951
   D17       -3.13423  -0.00041  -0.01526   0.15299   0.13771  -2.99652
   D18        0.83830   0.00077  -0.00472   0.12154   0.11683   0.95514
   D19        1.42454  -0.00250   0.04209  -0.21936  -0.17731   1.24723
   D20       -2.97975  -0.00035   0.04933  -0.22030  -0.17093   3.13250
   D21       -0.67331  -0.00031   0.03989  -0.18360  -0.14371  -0.81702
   D22        1.67912  -0.00383   0.00659  -0.06162  -0.05500   1.62412
   D23       -2.48899  -0.00248   0.00738  -0.06579  -0.05841  -2.54740
   D24       -0.37755  -0.00109   0.01113  -0.06944  -0.05834  -0.43589
   D25        2.49922  -0.00015   0.00077  -0.01983  -0.01906   2.48016
   D26       -1.79890   0.00003   0.00065  -0.01719  -0.01655  -1.81545
   D27        0.35927  -0.00001   0.00092  -0.01967  -0.01874   0.34053
   D28       -0.13087  -0.00024  -0.00262  -0.00293  -0.00557  -0.13643
   D29        2.97286   0.00019  -0.00950   0.01165   0.00216   2.97502
   D30        0.07236   0.00006  -0.00126  -0.00373  -0.00498   0.06738
   D31        2.17385   0.00022   0.00014  -0.00651  -0.00637   2.16748
   D32       -2.03830  -0.00012  -0.00260  -0.00351  -0.00611  -2.04441
   D33       -0.08992  -0.00001  -0.00029  -0.00076  -0.00105  -0.09097
   D34       -2.20863  -0.00008  -0.00101  -0.00102  -0.00203  -2.21066
   D35        2.02620   0.00016   0.00062  -0.00194  -0.00132   2.02488
   D36        0.97624   0.00119   0.00998  -0.00972   0.00026   0.97650
   D37        3.10224   0.00083   0.01149  -0.01367  -0.00217   3.10007
   D38       -1.13461   0.00040   0.01138  -0.01071   0.00067  -1.13394
   D39       -2.18097   0.00094   0.00251   0.02413   0.02664  -2.15433
   D40       -0.05497   0.00059   0.00403   0.02018   0.02421  -0.03077
   D41        1.99136   0.00015   0.00391   0.02314   0.02705   2.01841
   D42       -1.86265   0.00009  -0.01252   0.03408   0.02154  -1.84111
   D43        0.26930  -0.00025  -0.01327   0.03153   0.01824   0.28753
   D44        2.29612  -0.00023  -0.01384   0.03413   0.02027   2.31639
   D45        1.29400   0.00030  -0.00535   0.00143  -0.00389   1.29011
   D46       -2.85723  -0.00005  -0.00609  -0.00113  -0.00720  -2.86443
   D47       -0.83041  -0.00003  -0.00666   0.00148  -0.00516  -0.83557
   D48       -1.46810   0.00333   0.01893   0.01207   0.03099  -1.43711
   D49        2.64725   0.00027   0.01385   0.00399   0.01784   2.66508
   D50        0.59878   0.00043   0.01148   0.01455   0.02602   0.62480
   D51        1.16111   0.00239   0.01032   0.01105   0.02138   1.18249
   D52       -1.00673  -0.00067   0.00524   0.00297   0.00823  -0.99850
   D53       -3.05520  -0.00051   0.00286   0.01353   0.01641  -3.03878
   D54        2.87195   0.00012   0.01330  -0.01979  -0.00650   2.86545
   D55       -0.31214   0.00073   0.00575  -0.00358   0.00214  -0.31000
   D56        0.24086   0.00079   0.02107  -0.01697   0.00413   0.24499
   D57       -2.94323   0.00140   0.01352  -0.00076   0.01277  -2.93046
   D58        2.96772  -0.00013  -0.00095   0.00198   0.00103   2.96875
   D59       -0.21096  -0.00004  -0.00156   0.00729   0.00573  -0.20523
   D60        0.22233   0.00004   0.00115  -0.00465  -0.00350   0.21883
   D61       -2.95635   0.00013   0.00054   0.00066   0.00120  -2.95515
   D62        1.02171  -0.00183  -0.00789  -0.05913  -0.06702   0.95469
   D63       -3.06633   0.00045  -0.00244  -0.05596  -0.05838  -3.12471
   D64       -1.05072   0.00104  -0.00250  -0.05276  -0.05521  -1.10594
   D65       -1.07594  -0.00226  -0.00724  -0.05829  -0.06555  -1.14149
   D66        1.11921   0.00003  -0.00179  -0.05512  -0.05692   1.06229
   D67        3.13481   0.00061  -0.00185  -0.05192  -0.05375   3.08107
   D68        3.08302  -0.00252  -0.01185  -0.03906  -0.05095   3.03207
   D69       -1.00501  -0.00024  -0.00640  -0.03590  -0.04232  -1.04733
   D70        1.01059   0.00035  -0.00645  -0.03269  -0.03915   0.97144
   D71        1.15356   0.00333   0.00166  -0.02203  -0.02037   1.13319
   D72       -0.98812   0.00328   0.00076  -0.01846  -0.01770  -1.00582
   D73       -3.00850   0.00341  -0.00025  -0.01935  -0.01961  -3.02811
   D74       -3.00321  -0.00170  -0.00781  -0.01027  -0.01809  -3.02130
   D75        1.13830  -0.00175  -0.00872  -0.00670  -0.01543   1.12287
   D76       -0.88208  -0.00162  -0.00973  -0.00760  -0.01734  -0.89942
   D77       -0.92004  -0.00078  -0.00285  -0.03071  -0.03354  -0.95358
   D78       -3.06171  -0.00083  -0.00375  -0.02714  -0.03088  -3.09259
   D79        1.20109  -0.00071  -0.00476  -0.02804  -0.03279   1.16830
   D80       -1.34890  -0.00069   0.00546  -0.00678  -0.00133  -1.35023
   D81        0.79721  -0.00072   0.00404  -0.00255   0.00148   0.79869
   D82        2.83959  -0.00036   0.00536  -0.00148   0.00388   2.84347
   D83        2.70608   0.00071   0.00429  -0.01288  -0.00859   2.69749
   D84       -1.43099   0.00068   0.00287  -0.00866  -0.00579  -1.43678
   D85        0.61139   0.00103   0.00419  -0.00758  -0.00338   0.60801
   D86        0.69829  -0.00039   0.00726  -0.02171  -0.01445   0.68383
   D87        2.84440  -0.00042   0.00583  -0.01748  -0.01165   2.83275
   D88       -1.39641  -0.00007   0.00716  -0.01641  -0.00924  -1.40565
   D89        1.39687   0.00001   0.00447  -0.01691  -0.01244   1.38443
   D90       -2.75543  -0.00022   0.00362  -0.01974  -0.01611  -2.77155
   D91       -0.68585  -0.00011   0.00396  -0.01850  -0.01454  -0.70039
   D92       -0.73275   0.00003   0.00515  -0.01770  -0.01255  -0.74530
   D93        1.39813  -0.00020   0.00429  -0.02052  -0.01623   1.38191
   D94       -2.81547  -0.00009   0.00463  -0.01929  -0.01465  -2.83012
   D95       -2.75623  -0.00009   0.00433  -0.01750  -0.01316  -2.76939
   D96       -0.62535  -0.00032   0.00348  -0.02032  -0.01684  -0.64218
   D97        1.44424  -0.00021   0.00382  -0.01909  -0.01527   1.42897
   D98       -1.17506  -0.00002  -0.01470   0.02043   0.00573  -1.16934
   D99        1.98032   0.00005  -0.01420   0.02197   0.00777   1.98808
   D100       2.95340  -0.00008  -0.01297   0.01413   0.00116   2.95456
   D101      -0.17441  -0.00002  -0.01247   0.01567   0.00320  -0.17121
   D102       0.90465   0.00017  -0.01549   0.01990   0.00442   0.90908
   D103      -2.22315   0.00024  -0.01499   0.02145   0.00646  -2.21669
   D104      -1.06657  -0.00027  -0.00027  -0.01347  -0.01375  -1.08032
   D105       3.12972  -0.00014   0.00090  -0.01330  -0.01240   3.11732
   D106       1.03284   0.00001   0.00032  -0.00901  -0.00869   1.02415
   D107       3.10178  -0.00013  -0.00021  -0.00978  -0.01000   3.09178
   D108       1.01489   0.00000   0.00097  -0.00961  -0.00865   1.00624
   D109      -1.08199   0.00015   0.00038  -0.00532  -0.00494  -1.08693
   D110       1.02125  -0.00005   0.00165  -0.01248  -0.01083   1.01042
   D111      -1.06565   0.00008   0.00283  -0.01231  -0.00948  -1.07513
   D112       3.12066   0.00023   0.00224  -0.00802  -0.00577   3.11488
   D113       1.08973   0.00004  -0.00065  -0.00236  -0.00301   1.08672
   D114      -3.10172   0.00002  -0.00068  -0.00254  -0.00322  -3.10494
   D115      -1.01139   0.00001  -0.00059  -0.00285  -0.00344  -1.01483
   D116      -3.06077   0.00008  -0.00072  -0.00390  -0.00462  -3.06539
   D117      -0.96903   0.00006  -0.00075  -0.00408  -0.00483  -0.97386
   D118       1.12130   0.00005  -0.00067  -0.00439  -0.00505   1.11625
   D119      -0.98266  -0.00009  -0.00252  -0.00208  -0.00460  -0.98727
   D120       1.10907  -0.00011  -0.00255  -0.00226  -0.00482   1.10426
   D121      -3.08378  -0.00012  -0.00246  -0.00257  -0.00504  -3.08881
   D122      -3.12750   0.00005   0.00025   0.00193   0.00218  -3.12533
   D123       0.02349  -0.00001   0.00045   0.00110   0.00155   0.02503
   D124       0.00046  -0.00002  -0.00025   0.00041   0.00016   0.00062
   D125      -3.13174  -0.00007  -0.00004  -0.00042  -0.00046  -3.13220
   D126       3.12663  -0.00005  -0.00008  -0.00166  -0.00175   3.12489
   D127      -0.01771  -0.00007  -0.00016  -0.00204  -0.00221  -0.01992
   D128      -0.00132   0.00003   0.00043  -0.00012   0.00031  -0.00101
   D129       3.13752   0.00001   0.00035  -0.00050  -0.00015   3.13737
   D130       2.00208   0.00029  -0.00225  -0.00501  -0.00726   1.99482
   D131      -0.10033   0.00028  -0.00240  -0.00513  -0.00753  -0.10786
   D132      -2.18599   0.00024  -0.00148  -0.00658  -0.00807  -2.19405
   D133      -0.02569   0.00006  -0.00236  -0.00675  -0.00911  -0.03481
   D134      -2.12811   0.00004  -0.00252  -0.00686  -0.00938  -2.13749
   D135       2.06942   0.00001  -0.00160  -0.00831  -0.00992   2.05951
   D136      -2.15784  -0.00014  -0.00209  -0.01097  -0.01306  -2.17091
   D137       2.02293  -0.00015  -0.00225  -0.01109  -0.01334   2.00960
   D138      -0.06272  -0.00019  -0.00133  -0.01254  -0.01387  -0.07659
   D139      -2.02660  -0.00015   0.00249   0.00332   0.00581  -2.02078
   D140       2.20479  -0.00007   0.00233   0.00466   0.00700   2.21179
   D141       0.04081  -0.00005   0.00270   0.00505   0.00775   0.04857
   D142      -0.02612  -0.00006   0.00228   0.00658   0.00887  -0.01725
   D143      -2.07792   0.00002   0.00212   0.00793   0.01005  -2.06787
   D144       2.04129   0.00003   0.00249   0.00831   0.01081   2.05210
   D145       2.11028   0.00015   0.00197   0.01106   0.01303   2.12331
   D146       0.05848   0.00023   0.00181   0.01241   0.01421   0.07270
   D147      -2.10549   0.00024   0.00218   0.01279   0.01497  -2.09052
   D148       3.09854  -0.00002  -0.00061  -0.00355  -0.00415   3.09440
   D149      -0.02614   0.00001   0.00003  -0.00255  -0.00251  -0.02865
   D150       0.00753   0.00018   0.00017   0.00758   0.00774   0.01527
   D151      -3.11716   0.00022   0.00081   0.00858   0.00938  -3.10778
   D152      -3.09911   0.00010   0.00138   0.00287   0.00427  -3.09485
   D153       0.02824  -0.00017   0.00253  -0.00792  -0.00538   0.02286
   D154      -0.00815  -0.00019   0.00057  -0.00843  -0.00785  -0.01600
   D155       3.11921  -0.00046   0.00172  -0.01922  -0.01750   3.10170
   D156       0.06954  -0.00003   0.00173   0.00476   0.00649   0.07603
   D157       2.12338   0.00011   0.00247   0.00631   0.00878   2.13216
   D158      -1.99568   0.00002   0.00137   0.00608   0.00745  -1.98823
   D159       2.16381   0.00008   0.00294   0.00471   0.00765   2.17146
   D160      -2.06553   0.00022   0.00368   0.00626   0.00994  -2.05559
   D161       0.09859   0.00013   0.00258   0.00603   0.00861   0.10720
   D162      -2.01066  -0.00013   0.00008   0.00693   0.00701  -2.00365
   D163       0.04318   0.00001   0.00082   0.00848   0.00930   0.05248
   D164       2.20730  -0.00008  -0.00028   0.00825   0.00797   2.21527
   D165       0.00086   0.00000   0.00006  -0.00070  -0.00065   0.00022
   D166      -3.13528  -0.00004  -0.00024  -0.00128  -0.00152  -3.13680
   D167       3.13305   0.00005  -0.00015   0.00012  -0.00003   3.13302
   D168      -0.00310   0.00001  -0.00044  -0.00045  -0.00089  -0.00399
   D169       0.00086  -0.00001  -0.00042   0.00012  -0.00030   0.00056
   D170       3.13900  -0.00001  -0.00073   0.00117   0.00044   3.13945
   D171      -3.13799   0.00000  -0.00034   0.00050   0.00016  -3.13783
   D172       0.00015   0.00001  -0.00065   0.00155   0.00090   0.00106
   D173       0.00115  -0.00007  -0.00022  -0.00283  -0.00305  -0.00190
   D174      -3.13983   0.00001  -0.00034   0.00129   0.00095  -3.13887
   D175       3.12579  -0.00010  -0.00086  -0.00385  -0.00470   3.12109
   D176      -0.01518  -0.00003  -0.00098   0.00028  -0.00070  -0.01588
   D177       0.00010   0.00007  -0.00124   0.00452   0.00328   0.00338
   D178       3.14025  -0.00003  -0.00057  -0.00060  -0.00117   3.13908
   D179      -3.12724   0.00034  -0.00238   0.01530   0.01293  -3.11431
   D180       0.01292   0.00024  -0.00171   0.01019   0.00848   0.02140
   D181      -0.00133   0.00002  -0.00004   0.00070   0.00066  -0.00067
   D182      -3.13830  -0.00003  -0.00003  -0.00135  -0.00137  -3.13967
   D183       3.13481   0.00005   0.00025   0.00128   0.00152   3.13633
   D184      -0.00215   0.00001   0.00026  -0.00077  -0.00051  -0.00266
   D185       0.00047  -0.00001   0.00023  -0.00041  -0.00018   0.00028
   D186       3.13743   0.00004   0.00021   0.00164   0.00185   3.13928
   D187      -3.13766  -0.00002   0.00053  -0.00147  -0.00093  -3.13860
   D188      -0.00070   0.00003   0.00052   0.00058   0.00110   0.00040
   D189       3.09635   0.00002  -0.00103   0.00383   0.00280   3.09915
   D190      -0.00920  -0.00006  -0.00043  -0.00133  -0.00177  -0.01097
   D191      -0.04587  -0.00006  -0.00090  -0.00031  -0.00121  -0.04708
   D192       3.13177  -0.00013  -0.00031  -0.00547  -0.00578   3.12599
   D193      -3.09696  -0.00003   0.00174  -0.00466  -0.00293  -3.09989
   D194       0.00859   0.00005   0.00115   0.00050   0.00165   0.01024
   D195       0.04607   0.00008   0.00107   0.00047   0.00154   0.04761
   D196      -3.13156   0.00016   0.00048   0.00563   0.00612  -3.12544
         Item               Value     Threshold  Converged?
 Maximum Force            0.008735     0.000450     NO 
 RMS     Force            0.001174     0.000300     NO 
 Maximum Displacement     0.958243     0.001800     NO 
 RMS     Displacement     0.177599     0.001200     NO 
 Predicted change in Energy=-1.568339D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.182688   -1.834573   -0.122763
      2         15           0        0.399755   -1.393402    2.606389
      3          8           0        0.424581   -1.231693    0.991592
      4          8           0        3.819613    0.019852   -0.812555
      5          8           0        7.098702    0.341293   -1.519546
      6          8           0       -4.038853   -2.829397   -0.638087
      7          8           0       -2.900588   -1.949905    1.262211
      8          8           0       -0.417597   -2.724269    2.854292
      9          8           0        1.916134   -1.769012    2.861721
     10          8           0        3.126207    0.433248    1.303918
     11          8           0       -0.100948   -0.167672    3.212953
     12          7           0       -1.768624   -1.837732   -0.950500
     13          7           0        1.730081    0.912442   -0.551622
     14          7           0       -5.553382    3.446685   -1.151832
     15          6           0       -0.340510   -0.215989    0.393344
     16          6           0        0.501912    1.091170    0.188031
     17          6           0       -0.851764   -0.731777   -0.972628
     18          6           0       -1.365134   -2.999750   -1.708430
     19          6           0       -0.391567    2.173591   -0.446500
     20          6           0       -0.238850   -3.839125   -1.076632
     21          6           0        0.091594    3.543859   -0.126898
     22          6           0        5.123503   -0.278663   -0.286594
     23          6           0       -3.823045   -0.324601   -0.423121
     24          6           0       -0.780905   -4.733532    0.017799
     25          6           0        0.424244   -4.665199   -2.157495
     26          6           0        5.638634   -1.513842   -1.036924
     27          6           0        2.867773    0.457829    0.086625
     28          6           0        6.089085    0.859935   -0.652078
     29          6           0        6.840848   -1.031571   -1.839099
     30          6           0        0.040320    4.018724    1.190028
     31          6           0        0.583205    4.377309   -1.137711
     32          6           0       -4.472677   -0.044611   -1.635570
     33          6           0       -3.801036    0.686979    0.553135
     34          6           0        0.474225    5.308588    1.488466
     35          6           0        1.016330    5.667944   -0.836039
     36          6           0       -5.059399    1.181221   -1.886646
     37          6           0       -4.376537    1.923787    0.335146
     38          6           0        0.962639    6.135858    0.476314
     39          6           0       -5.020054    2.207634   -0.902089
     40          1           0       -1.201836    0.045284    1.079138
     41          1           0        0.794838    1.459393    1.222733
     42          1           0        0.052765   -1.019706   -1.579659
     43          1           0       -1.358955    0.138764   -1.486184
     44          1           0       -2.267285   -3.664406   -1.857345
     45          1           0       -1.026180   -2.664536   -2.732210
     46          1           0       -0.456515    2.039985   -1.560970
     47          1           0       -1.432794    2.047544   -0.034662
     48          1           0        0.529150   -3.145958   -0.625448
     49          1           0        1.639192    0.676831   -1.515643
     50          1           0        5.069132   -0.443482    0.819560
     51          1           0       -1.225294   -4.121095    0.841752
     52          1           0        0.040407   -5.353839    0.449496
     53          1           0       -1.566633   -5.419305   -0.380390
     54          1           0        0.893733   -4.005569   -2.926080
     55          1           0        1.219289   -5.309479   -1.711392
     56          1           0       -0.321910   -5.324542   -2.662740
     57          1           0        4.844897   -1.928226   -1.705375
     58          1           0        5.931879   -2.308095   -0.307252
     59          1           0        6.612201    1.259038    0.254284
     60          1           0        5.564496    1.686285   -1.196353
     61          1           0        7.774736   -1.596564   -1.587460
     62          1           0        6.653285   -1.082659   -2.943090
     63          1           0       -0.337163    3.365423    1.992983
     64          1           0        0.632300    4.014781   -2.175078
     65          1           0       -4.530327   -0.836133   -2.404583
     66          1           0       -3.328196    0.478040    1.532754
     67          1           0        0.435181    5.673008    2.525700
     68          1           0        1.402954    6.314730   -1.636961
     69          1           0       -5.561195    1.359847   -2.849081
     70          1           0       -4.340174    2.688385    1.125763
     71          1           0        1.306101    7.152706    0.714939
     72          1           0       -1.351899   -2.697928    2.618807
     73          1           0        2.540064   -1.048381    2.738524
     74          1           0       -5.644836    4.089594   -0.404787
     75          1           0       -6.130252    3.570537   -1.946227
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0960533      0.0672587      0.0491885
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2737.3750226370 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.689005563530     A.U. after   14 cycles
             Convg  =    0.7159D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000395409    0.001534019   -0.000762096
      2       15           0.004485098   -0.002357448    0.000771414
      3        8          -0.002022641   -0.002560343   -0.000587275
      4        8          -0.000354734   -0.000526922   -0.000571146
      5        8           0.000734823    0.000490881    0.000257983
      6        8           0.001044882   -0.000404400   -0.000850393
      7        8          -0.002470247   -0.000197667    0.001699402
      8        8          -0.000296116   -0.000869792   -0.001306243
      9        8           0.000825926    0.000906478    0.002276390
     10        8          -0.001848559   -0.002446757   -0.000383394
     11        8           0.000743393    0.001097262    0.000147408
     12        7          -0.000157331   -0.002262495   -0.000115627
     13        7           0.000903283    0.001681422   -0.000945299
     14        7          -0.000078641    0.000360748   -0.000016927
     15        6          -0.000508745    0.000621967   -0.000142574
     16        6          -0.000319994    0.000961234    0.001919606
     17        6           0.000992444   -0.000275418   -0.000783351
     18        6          -0.000155892    0.001186756    0.000684076
     19        6           0.001202110   -0.000805927    0.000206219
     20        6           0.000690424   -0.000510778    0.000713488
     21        6          -0.000535106   -0.000664905   -0.000489178
     22        6          -0.001134871    0.000514263   -0.002034956
     23        6          -0.001428316    0.000648254    0.001024932
     24        6          -0.000189542   -0.000754138   -0.000229765
     25        6           0.000065225    0.000285438   -0.000142027
     26        6          -0.000775807   -0.001020332    0.001120198
     27        6           0.002120739    0.000773304   -0.001647297
     28        6           0.000489560    0.001393171   -0.000269263
     29        6           0.000354163   -0.001048610    0.000702315
     30        6           0.000138346    0.000318639    0.000316729
     31        6           0.000240346    0.000103501    0.000138086
     32        6           0.000012767   -0.000149419   -0.000145412
     33        6           0.000516548    0.000294952   -0.000421715
     34        6          -0.000166837   -0.000186286   -0.000222443
     35        6           0.000009768   -0.000017521    0.000199649
     36        6          -0.000140123    0.000340683    0.000173869
     37        6          -0.000006288    0.000198609   -0.000092602
     38        6           0.000252201    0.000225623    0.000019925
     39        6           0.000205434   -0.000167846    0.000021378
     40        1          -0.000879777    0.000450220   -0.000155328
     41        1           0.000238965    0.000249947    0.000585420
     42        1          -0.000458064    0.000027935   -0.000425410
     43        1           0.000710603    0.000596086   -0.000098878
     44        1           0.000018947   -0.000226892    0.000270480
     45        1          -0.000105450   -0.000307181    0.000286368
     46        1          -0.000706718    0.000223146    0.000845317
     47        1          -0.000561789    0.000121622    0.000007140
     48        1           0.000249273    0.000288471   -0.000240389
     49        1          -0.000786471   -0.000251891   -0.000141930
     50        1          -0.000713200    0.000804699    0.000775998
     51        1           0.000031067    0.000051114   -0.000326794
     52        1          -0.000458319    0.000247733    0.000150985
     53        1           0.000370503   -0.000003909   -0.000194292
     54        1          -0.000060979   -0.000082470   -0.000151757
     55        1          -0.000180903    0.000252459    0.000004411
     56        1           0.000139018    0.000066163   -0.000107590
     57        1           0.000256734    0.000069751   -0.000291449
     58        1           0.000074582   -0.000287402   -0.000269703
     59        1          -0.000009930   -0.000094385   -0.000339637
     60        1          -0.000186226   -0.000023680   -0.000136073
     61        1          -0.000017317   -0.000118679   -0.000022172
     62        1          -0.000288106   -0.000001124    0.000294144
     63        1          -0.000045618   -0.000165606   -0.000026287
     64        1           0.000088840    0.000116660    0.000012644
     65        1           0.000069920    0.000105549   -0.000071195
     66        1          -0.000018419    0.000057855   -0.000193886
     67        1           0.000048506    0.000087181    0.000023435
     68        1          -0.000132306   -0.000131812    0.000031133
     69        1           0.000005408    0.000061450   -0.000004855
     70        1          -0.000081961    0.000015640   -0.000008414
     71        1          -0.000074390   -0.000081887   -0.000107830
     72        1          -0.000073495    0.000214907    0.000334812
     73        1          -0.000210217    0.000869538   -0.000471920
     74        1          -0.000008180    0.000050262   -0.000102439
     75        1          -0.000077628    0.000038332    0.000031859
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004485098 RMS     0.000768373

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.010203574 RMS     0.001343843
 Search for a local minimum.
 Step number  27 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   26   27
 DE= -5.56D-04 DEPred=-1.57D-03 R= 3.54D-01
 Trust test= 3.54D-01 RLast= 5.51D-01 DXMaxT set to 2.35D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00125   0.00151   0.00258   0.00368   0.00378
     Eigenvalues ---    0.00399   0.00447   0.00554   0.00643   0.00740
     Eigenvalues ---    0.00813   0.00869   0.01121   0.01213   0.01397
     Eigenvalues ---    0.01434   0.01554   0.01557   0.01586   0.01715
     Eigenvalues ---    0.01969   0.01998   0.02078   0.02130   0.02144
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02159   0.02165   0.02185   0.02451
     Eigenvalues ---    0.02602   0.02967   0.03216   0.03367   0.03482
     Eigenvalues ---    0.03832   0.03960   0.04133   0.04311   0.04505
     Eigenvalues ---    0.04700   0.04781   0.04865   0.05042   0.05165
     Eigenvalues ---    0.05309   0.05367   0.05396   0.05450   0.05564
     Eigenvalues ---    0.05590   0.05654   0.05676   0.05716   0.05772
     Eigenvalues ---    0.05895   0.06067   0.06204   0.06576   0.06635
     Eigenvalues ---    0.07147   0.07272   0.08522   0.08758   0.09249
     Eigenvalues ---    0.09723   0.09916   0.10221   0.10577   0.10836
     Eigenvalues ---    0.11089   0.11508   0.11616   0.11870   0.12761
     Eigenvalues ---    0.13296   0.13526   0.13791   0.14034   0.14860
     Eigenvalues ---    0.15163   0.15744   0.15906   0.15963   0.15989
     Eigenvalues ---    0.15992   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16010   0.16017   0.16029   0.16095   0.16120
     Eigenvalues ---    0.16204   0.16462   0.16701   0.17627   0.18128
     Eigenvalues ---    0.19202   0.19761   0.20517   0.20774   0.21427
     Eigenvalues ---    0.21803   0.21995   0.22000   0.22002   0.22054
     Eigenvalues ---    0.22706   0.22916   0.23197   0.23433   0.23534
     Eigenvalues ---    0.24704   0.24720   0.24925   0.24986   0.25027
     Eigenvalues ---    0.25367   0.25766   0.27787   0.28777   0.28980
     Eigenvalues ---    0.29246   0.29489   0.29546   0.29822   0.30333
     Eigenvalues ---    0.30933   0.31047   0.31770   0.32186   0.33533
     Eigenvalues ---    0.33828   0.33877   0.34042   0.34048   0.34085
     Eigenvalues ---    0.34134   0.34142   0.34159   0.34202   0.34210
     Eigenvalues ---    0.34216   0.34228   0.34234   0.34249   0.34339
     Eigenvalues ---    0.34373   0.34386   0.34402   0.34495   0.34573
     Eigenvalues ---    0.34697   0.35069   0.35160   0.35172   0.35180
     Eigenvalues ---    0.35215   0.35242   0.35257   0.35270   0.35278
     Eigenvalues ---    0.35667   0.35877   0.37709   0.38371   0.39230
     Eigenvalues ---    0.39545   0.42074   0.42106   0.42358   0.42700
     Eigenvalues ---    0.44389   0.45079   0.45182   0.45481   0.45752
     Eigenvalues ---    0.46211   0.46419   0.46455   0.46466   0.46473
     Eigenvalues ---    0.46480   0.46565   0.46652   0.47191   0.47755
     Eigenvalues ---    0.48497   0.49166   0.50993   0.51220   0.51437
     Eigenvalues ---    0.59485   0.63108   0.69002   0.75437   0.84226
     Eigenvalues ---    0.90948   0.93955   0.97128   1.352821000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.58983009D-03 EMin= 1.25293002D-03
 Quartic linear search produced a step of -0.33349.
 Iteration  1 RMS(Cart)=  0.11319892 RMS(Int)=  0.00167100
 Iteration  2 RMS(Cart)=  0.00321773 RMS(Int)=  0.00001973
 Iteration  3 RMS(Cart)=  0.00000483 RMS(Int)=  0.00001954
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001954
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66462   0.00096   0.00016   0.00033   0.00049   2.66511
    R2        2.67984   0.00230  -0.00009   0.00188   0.00179   2.68163
    R3        3.09635  -0.00166   0.00026  -0.00380  -0.00355   3.09280
    R4        3.15097  -0.00197   0.00028  -0.00825  -0.00797   3.14299
    R5        3.06715   0.00086  -0.00285   0.00772   0.00488   3.07202
    R6        2.98836  -0.00088   0.00112  -0.00563  -0.00451   2.98385
    R7        2.99131   0.00020   0.00053   0.00019   0.00072   2.99203
    R8        2.75216  -0.00081  -0.00040   0.00003  -0.00037   2.75179
    R9        2.65567  -0.00351  -0.00133  -0.00330  -0.00463   2.65103
   R10        2.71613   0.00136   0.00030   0.00014   0.00044   2.71657
   R11        2.60916   0.00138   0.00077  -0.00032   0.00044   2.60960
   R12        2.69961  -0.00108  -0.00098  -0.00067  -0.00164   2.69797
   R13        2.70789  -0.00135  -0.00121  -0.00085  -0.00206   2.70583
   R14        1.82147  -0.00014  -0.00045   0.00098   0.00053   1.82200
   R15        1.81628  -0.00024  -0.00066   0.00022  -0.00045   1.81583
   R16        2.35208  -0.00027  -0.00007  -0.00087  -0.00094   2.35114
   R17        2.71507  -0.00084   0.00036  -0.00223  -0.00187   2.71320
   R18        2.73034  -0.00008  -0.00073   0.00073   0.00000   2.73034
   R19        2.73027   0.00351   0.00271  -0.00304  -0.00033   2.72994
   R20        2.61054  -0.00055   0.00117  -0.00555  -0.00438   2.60616
   R21        1.88320  -0.00014  -0.00034   0.00046   0.00012   1.88332
   R22        2.59248  -0.00047   0.00106  -0.00298  -0.00192   2.59056
   R23        1.87052  -0.00011   0.00024  -0.00037  -0.00013   1.87039
   R24        1.86995  -0.00009   0.00028  -0.00043  -0.00015   1.86980
   R25        2.96422   0.00098  -0.00021  -0.00707  -0.00728   2.95693
   R26        2.92346   0.00013   0.00118   0.00623   0.00741   2.93087
   R27        2.13836  -0.00073  -0.00077  -0.00022  -0.00099   2.13737
   R28        2.91077   0.00049  -0.00068   0.00558   0.00490   2.91567
   R29        2.14798   0.00036   0.00014  -0.00114  -0.00100   2.14698
   R30        2.12925   0.00059  -0.00082   0.00190   0.00108   2.13033
   R31        2.13700  -0.00033   0.00042  -0.00197  -0.00155   2.13545
   R32        2.91057  -0.00061  -0.00019  -0.00146  -0.00166   2.90891
   R33        2.13616  -0.00006  -0.00006  -0.00041  -0.00047   2.13569
   R34        2.13412  -0.00013  -0.00040  -0.00015  -0.00055   2.13357
   R35        2.81133   0.00038   0.00001   0.00115   0.00117   2.81249
   R36        2.12467  -0.00102   0.00056  -0.00308  -0.00252   2.12216
   R37        2.12932  -0.00047   0.00036  -0.00133  -0.00097   2.12835
   R38        2.86065  -0.00079  -0.00030  -0.00257  -0.00287   2.85778
   R39        2.85990   0.00061   0.00026   0.00112   0.00138   2.86128
   R40        2.13286  -0.00039  -0.00056  -0.00072  -0.00128   2.13157
   R41        2.64725   0.00014   0.00008  -0.00001   0.00007   2.64732
   R42        2.64431  -0.00033   0.00017  -0.00053  -0.00036   2.64395
   R43        2.89938  -0.00156  -0.00102  -0.00214  -0.00316   2.89621
   R44        2.90449  -0.00081  -0.00102  -0.00038  -0.00141   2.90307
   R45        2.11590   0.00105  -0.00052   0.00234   0.00182   2.11772
   R46        2.65266  -0.00018  -0.00057   0.00070   0.00014   2.65279
   R47        2.65697  -0.00107  -0.00073  -0.00016  -0.00089   2.65608
   R48        2.11401  -0.00031  -0.00045  -0.00035  -0.00079   2.11322
   R49        2.10914   0.00049   0.00001   0.00085   0.00086   2.11000
   R50        2.10957   0.00038   0.00032   0.00009   0.00041   2.10998
   R51        2.10961   0.00018  -0.00010   0.00032   0.00022   2.10983
   R52        2.10957   0.00031  -0.00017   0.00072   0.00056   2.11012
   R53        2.11003   0.00018  -0.00010   0.00035   0.00025   2.11028
   R54        2.87921  -0.00062  -0.00147   0.00063  -0.00084   2.87836
   R55        2.11156   0.00037  -0.00070   0.00143   0.00073   2.11228
   R56        2.11215  -0.00039   0.00000  -0.00097  -0.00097   2.11118
   R57        2.11651  -0.00023  -0.00015  -0.00038  -0.00053   2.11599
   R58        2.11639   0.00000  -0.00081   0.00085   0.00004   2.11643
   R59        2.11673  -0.00007  -0.00069   0.00052  -0.00018   2.11656
   R60        2.11834  -0.00037  -0.00011  -0.00085  -0.00096   2.11738
   R61        2.63282   0.00000  -0.00027   0.00057   0.00030   2.63313
   R62        2.08216  -0.00014  -0.00040   0.00028  -0.00012   2.08204
   R63        2.63503   0.00010   0.00007   0.00011   0.00019   2.63521
   R64        2.07867   0.00003   0.00003  -0.00008  -0.00005   2.07862
   R65        2.61162  -0.00058  -0.00016  -0.00082  -0.00098   2.61063
   R66        2.08831   0.00014  -0.00003   0.00012   0.00009   2.08840
   R67        2.61057  -0.00034  -0.00002  -0.00064  -0.00066   2.60991
   R68        2.09315  -0.00011   0.00018  -0.00033  -0.00014   2.09301
   R69        2.63708  -0.00015   0.00000  -0.00019  -0.00019   2.63689
   R70        2.07885   0.00000  -0.00002  -0.00011  -0.00013   2.07872
   R71        2.63486  -0.00020  -0.00038   0.00036  -0.00002   2.63484
   R72        2.07809   0.00011  -0.00003   0.00016   0.00012   2.07821
   R73        2.68875  -0.00015  -0.00033   0.00049   0.00016   2.68891
   R74        2.07869  -0.00002  -0.00001  -0.00005  -0.00006   2.07863
   R75        2.68941  -0.00004  -0.00032   0.00062   0.00030   2.68972
   R76        2.07956   0.00002  -0.00015   0.00030   0.00014   2.07971
   R77        2.07774   0.00008  -0.00001   0.00004   0.00003   2.07778
    A1        2.00461   0.00122   0.00289   0.00406   0.00699   2.01159
    A2        1.91562   0.00091   0.00207   0.00099   0.00308   1.91869
    A3        1.91759  -0.00014  -0.00022   0.00178   0.00156   1.91915
    A4        1.89815  -0.00113   0.00326  -0.00594  -0.00266   1.89549
    A5        1.90283  -0.00018  -0.00443  -0.00185  -0.00630   1.89653
    A6        1.81541  -0.00090  -0.00439   0.00052  -0.00388   1.81153
    A7        1.82112  -0.00258  -0.00408   0.01545   0.01139   1.83251
    A8        1.74109   0.00396   0.00557  -0.00106   0.00457   1.74566
    A9        1.91322   0.00034   0.00679  -0.01657  -0.00977   1.90345
   A10        1.84434  -0.00221   0.00103  -0.01771  -0.01667   1.82767
   A11        2.05479  -0.00008  -0.00585   0.01298   0.00714   2.06193
   A12        2.05090   0.00085  -0.00204   0.00624   0.00429   2.05519
   A13        2.07970  -0.01020  -0.00109  -0.00177  -0.00286   2.07684
   A14        2.04088   0.00294   0.00283  -0.00080   0.00203   2.04291
   A15        1.93485  -0.00029  -0.00034  -0.00082  -0.00117   1.93368
   A16        2.02607   0.00044  -0.00211   0.00582   0.00371   2.02977
   A17        2.00786   0.00153  -0.00121   0.01058   0.00937   2.01723
   A18        2.16160  -0.00155  -0.00089   0.00049  -0.00037   2.16123
   A19        2.10315  -0.00092  -0.00058  -0.00347  -0.00402   2.09913
   A20        2.01839   0.00246   0.00145   0.00288   0.00437   2.02275
   A21        2.09932   0.00768   0.00312   0.00076   0.00377   2.10309
   A22        2.03415  -0.00326  -0.00005   0.00637   0.00622   2.04037
   A23        2.03112  -0.00298  -0.00130   0.00366   0.00223   2.03336
   A24        2.07733   0.00001  -0.00016   0.00101   0.00084   2.07817
   A25        2.07810   0.00000  -0.00016   0.00100   0.00083   2.07893
   A26        2.06091   0.00001  -0.00021   0.00108   0.00086   2.06177
   A27        1.94510   0.00567  -0.00158  -0.00368  -0.00530   1.93980
   A28        1.89107  -0.00186   0.00042   0.00948   0.00990   1.90097
   A29        1.89999  -0.00312  -0.00483  -0.00282  -0.00771   1.89229
   A30        1.91745  -0.00075   0.00149   0.00204   0.00354   1.92099
   A31        1.87099   0.00024   0.00229  -0.00684  -0.00456   1.86643
   A32        1.93966  -0.00011   0.00213   0.00156   0.00373   1.94339
   A33        2.00474   0.00226   0.00016  -0.00408  -0.00391   2.00083
   A34        1.94887  -0.00194  -0.00033   0.00032  -0.00001   1.94886
   A35        1.86192   0.00109   0.00342   0.00264   0.00606   1.86798
   A36        1.90498  -0.00173  -0.00311   0.00387   0.00076   1.90574
   A37        1.86420   0.00048  -0.00064   0.00129   0.00066   1.86486
   A38        1.87217  -0.00009   0.00071  -0.00418  -0.00347   1.86870
   A39        2.04197  -0.00738  -0.00056   0.00123   0.00066   2.04263
   A40        1.90063   0.00133   0.00066  -0.00088  -0.00023   1.90040
   A41        1.88952   0.00253  -0.00022  -0.00732  -0.00754   1.88198
   A42        1.87087   0.00328   0.00051   0.00343   0.00394   1.87482
   A43        1.86768   0.00138   0.00053   0.00150   0.00203   1.86971
   A44        1.88820  -0.00087  -0.00099   0.00234   0.00133   1.88953
   A45        2.01233   0.00119   0.00000   0.00565   0.00565   2.01798
   A46        1.89560  -0.00062  -0.00081  -0.00260  -0.00340   1.89219
   A47        1.89721  -0.00057   0.00057  -0.00408  -0.00352   1.89369
   A48        1.89357  -0.00028   0.00132  -0.00212  -0.00080   1.89278
   A49        1.89036  -0.00003  -0.00066   0.00181   0.00115   1.89151
   A50        1.86987   0.00026  -0.00046   0.00113   0.00066   1.87053
   A51        1.95021   0.00059   0.00187  -0.00087   0.00100   1.95121
   A52        1.93728  -0.00031  -0.00178   0.00134  -0.00044   1.93685
   A53        1.88267  -0.00028  -0.00116   0.00242   0.00126   1.88393
   A54        1.91895  -0.00024  -0.00076  -0.00085  -0.00161   1.91734
   A55        1.90141  -0.00010   0.00111  -0.00201  -0.00091   1.90051
   A56        1.87090   0.00033   0.00073   0.00000   0.00073   1.87163
   A57        1.93554  -0.00021  -0.00038  -0.00096  -0.00134   1.93421
   A58        1.90171   0.00029   0.00079   0.00081   0.00159   1.90330
   A59        1.90378   0.00002  -0.00056   0.00213   0.00158   1.90536
   A60        1.92915  -0.00012   0.00076  -0.00238  -0.00162   1.92753
   A61        1.89390   0.00010  -0.00010   0.00046   0.00036   1.89426
   A62        1.89926  -0.00008  -0.00055   0.00001  -0.00054   1.89873
   A63        2.09705  -0.00004   0.00101  -0.00186  -0.00086   2.09619
   A64        2.10310  -0.00010  -0.00056   0.00065   0.00009   2.10319
   A65        2.08293   0.00014  -0.00044   0.00118   0.00074   2.08367
   A66        1.86797  -0.00027  -0.00067  -0.00056  -0.00122   1.86676
   A67        1.90608  -0.00002  -0.00011  -0.00034  -0.00045   1.90563
   A68        1.92627   0.00046   0.00225   0.00080   0.00304   1.92931
   A69        1.84332  -0.00004  -0.00037  -0.00010  -0.00050   1.84283
   A70        1.96160  -0.00012  -0.00067  -0.00033  -0.00100   1.96060
   A71        1.95462  -0.00004  -0.00055   0.00044  -0.00010   1.95452
   A72        2.11057  -0.00065   0.00082  -0.00368  -0.00285   2.10773
   A73        2.11817   0.00021  -0.00112   0.00260   0.00149   2.11966
   A74        2.05270   0.00044   0.00050   0.00055   0.00104   2.05374
   A75        1.92973  -0.00011  -0.00205   0.00125  -0.00081   1.92893
   A76        1.92252  -0.00006   0.00037  -0.00060  -0.00023   1.92228
   A77        1.93597  -0.00016   0.00053  -0.00106  -0.00052   1.93545
   A78        1.88778   0.00006   0.00122  -0.00243  -0.00121   1.88657
   A79        1.89592   0.00008  -0.00054   0.00190   0.00137   1.89729
   A80        1.89071   0.00021   0.00052   0.00093   0.00145   1.89216
   A81        1.93205   0.00003  -0.00016   0.00049   0.00033   1.93238
   A82        1.91949   0.00005   0.00014  -0.00008   0.00006   1.91955
   A83        1.93125   0.00005  -0.00018   0.00050   0.00032   1.93157
   A84        1.89297  -0.00004   0.00007  -0.00046  -0.00039   1.89257
   A85        1.89486  -0.00005   0.00006  -0.00027  -0.00021   1.89465
   A86        1.89225  -0.00004   0.00008  -0.00021  -0.00013   1.89212
   A87        1.84167  -0.00014   0.00020  -0.00043  -0.00025   1.84142
   A88        1.93116   0.00011  -0.00043   0.00118   0.00075   1.93191
   A89        1.91868   0.00010  -0.00002   0.00033   0.00033   1.91900
   A90        1.94221  -0.00004   0.00002  -0.00115  -0.00112   1.94108
   A91        1.94081   0.00000   0.00013  -0.00043  -0.00029   1.94052
   A92        1.88955  -0.00003   0.00009   0.00051   0.00059   1.89014
   A93        2.08004   0.00037   0.00069   0.00288   0.00343   2.08347
   A94        1.95115  -0.00087  -0.00087   0.00180   0.00080   1.95195
   A95        2.25152   0.00042   0.00009  -0.00547  -0.00551   2.24600
   A96        1.89593   0.00020   0.00030   0.00076   0.00103   1.89697
   A97        1.86573  -0.00020   0.00007  -0.00099  -0.00091   1.86482
   A98        1.87949  -0.00024  -0.00060  -0.00107  -0.00167   1.87782
   A99        1.94439   0.00018   0.00022   0.00056   0.00079   1.94518
   A100       1.94754   0.00015  -0.00016   0.00117   0.00101   1.94855
   A101       1.92744  -0.00011   0.00016  -0.00056  -0.00040   1.92704
   A102       1.90481   0.00026   0.00026   0.00012   0.00036   1.90517
   A103       1.85785  -0.00016  -0.00073   0.00026  -0.00047   1.85737
   A104       1.86857  -0.00018   0.00020  -0.00094  -0.00074   1.86783
   A105       1.96051   0.00000  -0.00003   0.00009   0.00006   1.96057
   A106       1.95203   0.00011  -0.00014   0.00116   0.00102   1.95305
   A107       1.91533  -0.00005   0.00044  -0.00078  -0.00034   1.91499
   A108       2.09879  -0.00016   0.00014  -0.00073  -0.00060   2.09819
   A109       2.09051   0.00018   0.00019   0.00028   0.00048   2.09099
   A110       2.09385  -0.00001  -0.00033   0.00046   0.00013   2.09398
   A111       2.09918  -0.00006   0.00030  -0.00067  -0.00037   2.09881
   A112       2.09512  -0.00012   0.00009  -0.00083  -0.00075   2.09437
   A113       2.08888   0.00018  -0.00038   0.00150   0.00111   2.08999
   A114       2.12977  -0.00020  -0.00030  -0.00031  -0.00061   2.12916
   A115       2.07412   0.00007   0.00024  -0.00014   0.00011   2.07423
   A116       2.07915   0.00013   0.00006   0.00043   0.00049   2.07964
   A117       2.12710  -0.00009  -0.00023  -0.00024  -0.00047   2.12663
   A118       2.07722  -0.00010  -0.00013  -0.00010  -0.00022   2.07700
   A119       2.07862   0.00019   0.00041   0.00029   0.00070   2.07932
   A120       2.09725   0.00002   0.00015  -0.00010   0.00005   2.09730
   A121       2.09163  -0.00012   0.00012  -0.00074  -0.00063   2.09101
   A122       2.09429   0.00010  -0.00026   0.00085   0.00058   2.09487
   A123       2.09704  -0.00002  -0.00011   0.00003  -0.00007   2.09696
   A124       2.08982   0.00017  -0.00004   0.00093   0.00089   2.09071
   A125       2.09633  -0.00015   0.00015  -0.00096  -0.00082   2.09551
   A126       2.09719  -0.00008   0.00009  -0.00027  -0.00019   2.09700
   A127       2.09054  -0.00002  -0.00003  -0.00019  -0.00022   2.09032
   A128       2.09545   0.00010  -0.00005   0.00046   0.00041   2.09585
   A129       2.09915  -0.00011  -0.00001  -0.00026  -0.00027   2.09888
   A130       2.08853   0.00001   0.00017  -0.00047  -0.00030   2.08824
   A131       2.09548   0.00010  -0.00016   0.00072   0.00057   2.09606
   A132       2.09117   0.00008  -0.00004   0.00029   0.00025   2.09142
   A133       2.09460   0.00009  -0.00008   0.00067   0.00059   2.09519
   A134       2.09741  -0.00018   0.00011  -0.00095  -0.00084   2.09657
   A135       2.11160  -0.00005  -0.00006  -0.00021  -0.00026   2.11134
   A136       2.11085  -0.00001   0.00003  -0.00017  -0.00014   2.11070
   A137       2.06030   0.00005  -0.00002   0.00039   0.00038   2.06068
    D1        2.80072  -0.00017   0.02750  -0.07525  -0.04775   2.75297
    D2       -0.35213  -0.00107   0.03668  -0.08621  -0.04950  -0.40163
    D3       -1.27610   0.00120   0.03498  -0.07357  -0.03863  -1.31473
    D4        1.85423   0.00031   0.04417  -0.08453  -0.04038   1.81385
    D5        0.74982   0.00004   0.02914  -0.07806  -0.04892   0.70090
    D6       -2.40303  -0.00085   0.03833  -0.08902  -0.05067  -2.45370
    D7       -0.67344   0.00029   0.01620  -0.05837  -0.04217  -0.71561
    D8        2.40333   0.00032   0.02036  -0.06828  -0.04792   2.35541
    D9       -2.88446  -0.00103   0.01580  -0.06347  -0.04768  -2.93214
   D10        0.19231  -0.00100   0.01996  -0.07339  -0.05343   0.13888
   D11        1.37610   0.00080   0.01615  -0.05610  -0.03995   1.33615
   D12       -1.83032   0.00083   0.02032  -0.06602  -0.04569  -1.87601
   D13        1.89924  -0.00115  -0.03454   0.07455   0.03999   1.93923
   D14       -2.48013  -0.00289  -0.03275   0.05948   0.02681  -2.45333
   D15       -0.31636   0.00040  -0.02877   0.05868   0.02984  -0.28651
   D16       -1.16951   0.00127  -0.04097   0.09657   0.05555  -1.11395
   D17       -2.99652  -0.00140  -0.04593   0.09819   0.05228  -2.94423
   D18        0.95514  -0.00035  -0.03896   0.09529   0.05635   1.01149
   D19        1.24723   0.00156   0.05913  -0.14569  -0.08653   1.16071
   D20        3.13250  -0.00042   0.05701  -0.13429  -0.07731   3.05519
   D21       -0.81702  -0.00197   0.04793  -0.12766  -0.07974  -0.89676
   D22        1.62412   0.00616   0.01834  -0.00506   0.01330   1.63742
   D23       -2.54740   0.00753   0.01948   0.00142   0.02090  -2.52650
   D24       -0.43589   0.00444   0.01946   0.00730   0.02673  -0.40916
   D25        2.48016   0.00014   0.00636  -0.01421  -0.00784   2.47232
   D26       -1.81545  -0.00006   0.00552  -0.01478  -0.00927  -1.82472
   D27        0.34053   0.00018   0.00625  -0.01393  -0.00767   0.33286
   D28       -0.13643   0.00117   0.00186   0.00969   0.01160  -0.12483
   D29        2.97502  -0.00129  -0.00072  -0.01568  -0.01646   2.95856
   D30        0.06738   0.00003   0.00166  -0.00805  -0.00639   0.06099
   D31        2.16748   0.00024   0.00212  -0.00753  -0.00541   2.16208
   D32       -2.04441  -0.00012   0.00204  -0.00926  -0.00722  -2.05163
   D33       -0.09097  -0.00003   0.00035  -0.00320  -0.00285  -0.09381
   D34       -2.21066  -0.00008   0.00068  -0.00353  -0.00285  -2.21350
   D35        2.02488   0.00015   0.00044  -0.00229  -0.00185   2.02303
   D36        0.97650  -0.00240  -0.00009  -0.00367  -0.00376   0.97274
   D37        3.10007  -0.00224   0.00072   0.00107   0.00179   3.10185
   D38       -1.13394  -0.00113  -0.00022  -0.00070  -0.00093  -1.13487
   D39       -2.15433  -0.00152  -0.00888   0.00685  -0.00203  -2.15636
   D40       -0.03077  -0.00137  -0.00807   0.01159   0.00352  -0.02725
   D41        2.01841  -0.00026  -0.00902   0.00981   0.00080   2.01921
   D42       -1.84111   0.00066  -0.00718   0.02379   0.01662  -1.82449
   D43        0.28753   0.00065  -0.00608   0.02294   0.01686   0.30440
   D44        2.31639   0.00031  -0.00676   0.02066   0.01391   2.33030
   D45        1.29011  -0.00018   0.00130   0.01369   0.01497   1.30509
   D46       -2.86443  -0.00019   0.00240   0.01283   0.01522  -2.84921
   D47       -0.83557  -0.00054   0.00172   0.01055   0.01227  -0.82330
   D48       -1.43711  -0.00391  -0.01033  -0.02638  -0.03673  -1.47384
   D49        2.66508  -0.00174  -0.00595  -0.02864  -0.03461   2.63047
   D50        0.62480  -0.00124  -0.00868  -0.02536  -0.03406   0.59075
   D51        1.18249  -0.00201  -0.00713  -0.00334  -0.01044   1.17205
   D52       -0.99850   0.00017  -0.00274  -0.00560  -0.00833  -1.00683
   D53       -3.03878   0.00067  -0.00547  -0.00232  -0.00777  -3.04656
   D54        2.86545   0.00137   0.00217   0.02191   0.02404   2.88950
   D55       -0.31000  -0.00139  -0.00071  -0.00640  -0.00708  -0.31708
   D56        0.24499  -0.00045  -0.00138  -0.00187  -0.00328   0.24171
   D57       -2.93046  -0.00321  -0.00426  -0.03018  -0.03440  -2.96487
   D58        2.96875   0.00006  -0.00034   0.00540   0.00506   2.97381
   D59       -0.20523  -0.00001  -0.00191   0.00607   0.00416  -0.20107
   D60        0.21883   0.00001   0.00117  -0.00345  -0.00229   0.21655
   D61       -2.95515  -0.00006  -0.00040  -0.00279  -0.00319  -2.95834
   D62        0.95469   0.00365   0.02235   0.05925   0.08158   1.03628
   D63       -3.12471   0.00135   0.01947   0.05975   0.07920  -3.04551
   D64       -1.10594   0.00063   0.01841   0.05747   0.07587  -1.03007
   D65       -1.14149   0.00283   0.02186   0.04839   0.07025  -1.07124
   D66        1.06229   0.00052   0.01898   0.04889   0.06787   1.13017
   D67        3.08107  -0.00020   0.01792   0.04661   0.06454  -3.13758
   D68        3.03207   0.00325   0.01699   0.04947   0.06648   3.09855
   D69       -1.04733   0.00094   0.01411   0.04997   0.06410  -0.98323
   D70        0.97144   0.00022   0.01305   0.04769   0.06076   1.03220
   D71        1.13319  -0.00448   0.00679  -0.00636   0.00042   1.13362
   D72       -1.00582  -0.00376   0.00590  -0.00881  -0.00291  -1.00873
   D73       -3.02811  -0.00504   0.00654  -0.01393  -0.00740  -3.03551
   D74       -3.02130   0.00085   0.00603  -0.00363   0.00242  -3.01888
   D75        1.12287   0.00157   0.00515  -0.00607  -0.00091   1.12196
   D76       -0.89942   0.00029   0.00578  -0.01119  -0.00540  -0.90482
   D77       -0.95358   0.00060   0.01119  -0.00983   0.00135  -0.95223
   D78       -3.09259   0.00133   0.01030  -0.01227  -0.00198  -3.09458
   D79        1.16830   0.00004   0.01093  -0.01740  -0.00648   1.16182
   D80       -1.35023   0.00008   0.00044  -0.01835  -0.01791  -1.36814
   D81        0.79869  -0.00003  -0.00049  -0.01910  -0.01959   0.77909
   D82        2.84347   0.00003  -0.00129  -0.01691  -0.01821   2.82527
   D83        2.69749  -0.00008   0.00286  -0.01624  -0.01337   2.68412
   D84       -1.43678  -0.00019   0.00193  -0.01699  -0.01505  -1.45183
   D85        0.60801  -0.00013   0.00113  -0.01480  -0.01366   0.59434
   D86        0.68383   0.00028   0.00482  -0.01750  -0.01268   0.67115
   D87        2.83275   0.00017   0.00389  -0.01825  -0.01436   2.81839
   D88       -1.40565   0.00023   0.00308  -0.01605  -0.01298  -1.41863
   D89        1.38443  -0.00010   0.00415  -0.01804  -0.01389   1.37054
   D90       -2.77155  -0.00020   0.00537  -0.02109  -0.01571  -2.78726
   D91       -0.70039  -0.00011   0.00485  -0.01936  -0.01451  -0.71491
   D92       -0.74530   0.00010   0.00419  -0.01692  -0.01274  -0.75804
   D93        1.38191   0.00000   0.00541  -0.01997  -0.01456   1.36734
   D94       -2.83012   0.00009   0.00489  -0.01825  -0.01336  -2.84349
   D95       -2.76939  -0.00004   0.00439  -0.01810  -0.01371  -2.78310
   D96       -0.64218  -0.00014   0.00562  -0.02115  -0.01553  -0.65771
   D97        1.42897  -0.00006   0.00509  -0.01942  -0.01433   1.41464
   D98       -1.16934   0.00000  -0.00191   0.00153  -0.00038  -1.16971
   D99        1.98808   0.00004  -0.00259   0.00430   0.00171   1.98979
   D100       2.95456   0.00015  -0.00039   0.00103   0.00064   2.95520
   D101      -0.17121   0.00020  -0.00107   0.00380   0.00273  -0.16848
   D102       0.90908  -0.00005  -0.00148   0.00270   0.00122   0.91029
   D103      -2.21669  -0.00001  -0.00216   0.00546   0.00330  -2.21339
   D104      -1.08032   0.00013   0.00458  -0.00344   0.00115  -1.07917
   D105       3.11732   0.00016   0.00413  -0.00082   0.00331   3.12063
   D106       1.02415   0.00005   0.00290  -0.00091   0.00199   1.02614
   D107       3.09178  -0.00002   0.00333  -0.00222   0.00111   3.09290
   D108       1.00624   0.00001   0.00288   0.00039   0.00327   1.00951
   D109      -1.08693  -0.00010   0.00165   0.00031   0.00195  -1.08498
   D110       1.01042   0.00009   0.00361  -0.00111   0.00251   1.01292
   D111      -1.07513   0.00013   0.00316   0.00151   0.00467  -1.07046
   D112       3.11488   0.00001   0.00193   0.00142   0.00335   3.11823
   D113       1.08672   0.00009   0.00100  -0.00418  -0.00318   1.08354
   D114      -3.10494   0.00009   0.00107  -0.00450  -0.00343  -3.10837
   D115      -1.01483   0.00010   0.00115  -0.00450  -0.00335  -1.01817
   D116      -3.06539  -0.00006   0.00154  -0.00637  -0.00483  -3.07022
   D117      -0.97386  -0.00006   0.00161  -0.00669  -0.00508  -0.97894
   D118       1.11625  -0.00004   0.00168  -0.00668  -0.00500   1.11125
   D119      -0.98727  -0.00006   0.00154  -0.00723  -0.00569  -0.99296
   D120       1.10426  -0.00006   0.00161  -0.00755  -0.00594   1.09832
   D121      -3.08881  -0.00004   0.00168  -0.00754  -0.00586  -3.09467
   D122      -3.12533   0.00001  -0.00073   0.00184   0.00111  -3.12421
   D123       0.02503   0.00000  -0.00052   0.00094   0.00042   0.02546
   D124       0.00062  -0.00003  -0.00005  -0.00090  -0.00095  -0.00033
   D125      -3.13220  -0.00004   0.00015  -0.00180  -0.00164  -3.13385
   D126       3.12489  -0.00003   0.00058  -0.00200  -0.00142   3.12347
   D127      -0.01992  -0.00003   0.00074  -0.00255  -0.00182  -0.02173
   D128      -0.00101   0.00002  -0.00010   0.00077   0.00067  -0.00034
   D129       3.13737   0.00002   0.00005   0.00022   0.00027   3.13764
   D130       1.99482  -0.00016   0.00242  -0.01771  -0.01529   1.97953
   D131      -0.10786  -0.00009   0.00251  -0.01671  -0.01420  -0.12206
   D132      -2.19405  -0.00018   0.00269  -0.01830  -0.01561  -2.20966
   D133      -0.03481   0.00001   0.00304  -0.01702  -0.01397  -0.04878
   D134      -2.13749   0.00008   0.00313  -0.01602  -0.01288  -2.15037
   D135       2.05951  -0.00001   0.00331  -0.01760  -0.01429   2.04521
   D136      -2.17091   0.00016   0.00436  -0.01730  -0.01294  -2.18384
   D137       2.00960   0.00023   0.00445  -0.01630  -0.01184   1.99775
   D138      -0.07659   0.00014   0.00462  -0.01788  -0.01326  -0.08985
   D139      -2.02078   0.00032  -0.00194   0.01663   0.01470  -2.00609
   D140       2.21179   0.00034  -0.00233   0.01704   0.01471   2.22650
   D141       0.04857   0.00025  -0.00259   0.01649   0.01390   0.06247
   D142      -0.01725  -0.00002  -0.00296   0.01577   0.01282  -0.00443
   D143      -2.06787   0.00000  -0.00335   0.01618   0.01284  -2.05503
   D144       2.05210  -0.00010  -0.00360   0.01563   0.01203   2.06413
   D145       2.12331  -0.00022  -0.00435   0.01556   0.01122   2.13453
   D146       0.07270  -0.00020  -0.00474   0.01597   0.01123   0.08392
   D147      -2.09052  -0.00029  -0.00499   0.01542   0.01042  -2.08010
   D148       3.09440   0.00005   0.00138  -0.00215  -0.00077   3.09363
   D149      -0.02865   0.00005   0.00084  -0.00114  -0.00030  -0.02895
   D150       0.01527   0.00002  -0.00258   0.00732   0.00475   0.02001
   D151      -3.10778   0.00003  -0.00313   0.00833   0.00521  -3.10257
   D152      -3.09485  -0.00007  -0.00142   0.00061  -0.00082  -3.09566
   D153       0.02286   0.00006   0.00180  -0.00209  -0.00029   0.02257
   D154      -0.01600  -0.00008   0.00262  -0.00915  -0.00653  -0.02253
   D155       3.10170   0.00005   0.00584  -0.01184  -0.00601   3.09570
   D156       0.07603   0.00003  -0.00216   0.01300   0.01084   0.08687
   D157       2.13216   0.00000  -0.00293   0.01345   0.01053   2.14269
   D158      -1.98823   0.00002  -0.00248   0.01338   0.01090  -1.97733
   D159       2.17146   0.00006  -0.00255   0.01352   0.01097   2.18243
   D160      -2.05559   0.00002  -0.00331   0.01398   0.01066  -2.04493
   D161       0.10720   0.00005  -0.00287   0.01391   0.01103   0.11823
   D162      -2.00365  -0.00001  -0.00234   0.01309   0.01075  -1.99290
   D163       0.05248  -0.00005  -0.00310   0.01354   0.01044   0.06292
   D164       2.21527  -0.00002  -0.00266   0.01347   0.01082   2.22609
   D165       0.00022   0.00003   0.00022   0.00054   0.00076   0.00097
   D166      -3.13680   0.00001   0.00051  -0.00060  -0.00010  -3.13689
   D167       3.13302   0.00004   0.00001   0.00144   0.00145   3.13447
   D168      -0.00399   0.00003   0.00030   0.00030   0.00060  -0.00339
   D169       0.00056   0.00000   0.00010  -0.00028  -0.00018   0.00038
   D170       3.13945  -0.00002  -0.00015  -0.00028  -0.00043   3.13902
   D171      -3.13783   0.00000  -0.00005   0.00027   0.00022  -3.13762
   D172       0.00106  -0.00001  -0.00030   0.00027  -0.00003   0.00102
   D173      -0.00190   0.00004   0.00102  -0.00115  -0.00014  -0.00204
   D174      -3.13887  -0.00001  -0.00032  -0.00055  -0.00086  -3.13974
   D175       3.12109   0.00004   0.00157  -0.00217  -0.00061   3.12049
   D176      -0.01588  -0.00002   0.00023  -0.00157  -0.00133  -0.01721
   D177       0.00338   0.00006  -0.00109   0.00477   0.00367   0.00705
   D178       3.13908   0.00011   0.00039   0.00399   0.00437  -3.13973
   D179      -3.11431  -0.00006  -0.00431   0.00747   0.00316  -3.11115
   D180       0.02140  -0.00001  -0.00283   0.00669   0.00386   0.02526
   D181      -0.00067  -0.00001  -0.00022  -0.00005  -0.00027  -0.00094
   D182      -3.13967   0.00000   0.00046  -0.00077  -0.00031  -3.13998
   D183       3.13633   0.00000  -0.00051   0.00109   0.00059   3.13692
   D184      -0.00266   0.00002   0.00017   0.00038   0.00055  -0.00212
   D185       0.00028   0.00000   0.00006  -0.00008  -0.00002   0.00026
   D186       3.13928  -0.00002  -0.00062   0.00064   0.00002   3.13930
   D187      -3.13860   0.00001   0.00031  -0.00009   0.00023  -3.13837
   D188       0.00040   0.00000  -0.00037   0.00064   0.00027   0.00067
   D189       3.09915  -0.00012  -0.00094  -0.00278  -0.00371   3.09544
   D190      -0.01097  -0.00005   0.00059  -0.00341  -0.00282  -0.01379
   D191      -0.04708  -0.00006   0.00040  -0.00339  -0.00298  -0.05006
   D192       3.12599   0.00001   0.00193  -0.00402  -0.00210   3.12390
   D193      -3.09989   0.00007   0.00098   0.00101   0.00198  -3.09791
   D194       0.01024   0.00000  -0.00055   0.00164   0.00109   0.01133
   D195       0.04761   0.00002  -0.00051   0.00180   0.00128   0.04889
   D196      -3.12544  -0.00005  -0.00204   0.00243   0.00039  -3.12505
         Item               Value     Threshold  Converged?
 Maximum Force            0.010204     0.000450     NO 
 RMS     Force            0.001344     0.000300     NO 
 Maximum Displacement     0.498375     0.001800     NO 
 RMS     Displacement     0.114010     0.001200     NO 
 Predicted change in Energy=-9.753424D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.231981   -1.758507   -0.219199
      2         15           0        0.188755   -1.344777    2.688255
      3          8           0        0.331782   -1.232607    1.072805
      4          8           0        3.814528   -0.100342   -0.821638
      5          8           0        7.072476    0.187753   -1.599735
      6          8           0       -4.120904   -2.693379   -0.789124
      7          8           0       -3.021833   -1.896377    1.177423
      8          8           0       -0.619709   -2.678417    2.935193
      9          8           0        1.682353   -1.702746    3.072837
     10          8           0        3.147531    0.353108    1.297318
     11          8           0       -0.364732   -0.100607    3.204161
     12          7           0       -1.782430   -1.834149   -0.975289
     13          7           0        1.741357    0.822577   -0.545839
     14          7           0       -5.214458    3.663106   -1.299671
     15          6           0       -0.366411   -0.220783    0.396953
     16          6           0        0.527170    1.049049    0.203422
     17          6           0       -0.827206   -0.762271   -0.981414
     18          6           0       -1.389294   -3.033728   -1.678141
     19          6           0       -0.322718    2.177546   -0.416860
     20          6           0       -0.344543   -3.910919   -0.965002
     21          6           0        0.207884    3.523859   -0.069065
     22          6           0        5.124237   -0.399057   -0.309801
     23          6           0       -3.759980   -0.211837   -0.527851
     24          6           0       -0.989843   -4.736085    0.125714
     25          6           0        0.323534   -4.810439   -1.983387
     26          6           0        5.617153   -1.649848   -1.045634
     27          6           0        2.874613    0.351731    0.083451
     28          6           0        6.091719    0.724498   -0.711842
     29          6           0        6.796153   -1.186582   -1.891433
     30          6           0        0.164140    3.975436    1.256338
     31          6           0        0.734212    4.357887   -1.061490
     32          6           0       -4.283358    0.130850   -1.784549
     33          6           0       -3.777279    0.771232    0.476545
     34          6           0        0.641266    5.243640    1.581219
     35          6           0        1.210155    5.626854   -0.733135
     36          6           0       -4.780338    1.391952   -2.051272
     37          6           0       -4.263686    2.042672    0.243520
     38          6           0        1.164497    6.071776    0.587482
     39          6           0       -4.775326    2.391081   -1.038167
     40          1           0       -1.248459    0.090751    1.032727
     41          1           0        0.835900    1.395616    1.240424
     42          1           0        0.094285   -1.097903   -1.537348
     43          1           0       -1.283883    0.104947   -1.543867
     44          1           0       -2.313148   -3.657586   -1.864025
     45          1           0       -0.977462   -2.739017   -2.687233
     46          1           0       -0.383298    2.068070   -1.532865
     47          1           0       -1.370634    2.083605   -0.014941
     48          1           0        0.438605   -3.247626   -0.496963
     49          1           0        1.639890    0.592198   -1.510132
     50          1           0        5.088613   -0.544634    0.800779
     51          1           0       -1.440044   -4.072332    0.904991
     52          1           0       -0.226488   -5.383489    0.620557
     53          1           0       -1.790942   -5.391952   -0.292340
     54          1           0        0.864070   -4.205432   -2.750397
     55          1           0        1.060899   -5.478643   -1.476777
     56          1           0       -0.432317   -5.448294   -2.501917
     57          1           0        4.805411   -2.078425   -1.683453
     58          1           0        5.930749   -2.427602   -0.307484
     59          1           0        6.643136    1.127133    0.175639
     60          1           0        5.563107    1.551424   -1.251371
     61          1           0        7.734050   -1.753873   -1.661206
     62          1           0        6.574816   -1.251029   -2.987931
     63          1           0       -0.242151    3.321551    2.044535
     64          1           0        0.776854    4.012089   -2.104808
     65          1           0       -4.313727   -0.638558   -2.577270
     66          1           0       -3.410458    0.511301    1.488769
     67          1           0        0.607722    5.589653    2.624855
     68          1           0        1.624517    6.275164   -1.518901
     69          1           0       -5.183566    1.620286   -3.048863
     70          1           0       -4.258401    2.784951    1.056028
     71          1           0        1.541845    7.071545    0.846315
     72          1           0       -1.521360   -2.700663    2.594405
     73          1           0        2.329993   -1.012227    2.908324
     74          1           0       -5.334906    4.294527   -0.547051
     75          1           0       -5.706573    3.839331   -2.139786
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0946150      0.0679262      0.0497963
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2738.5915407924 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.689563717289     A.U. after   14 cycles
             Convg  =    0.6510D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000098530    0.001003528    0.001285791
      2       15           0.000222704   -0.003931458   -0.002386822
      3        8          -0.002505175    0.001808174    0.000265091
      4        8           0.000103072    0.000397580   -0.000522098
      5        8           0.000039221    0.000248445   -0.000091358
      6        8           0.000148099    0.000088458   -0.000419893
      7        8          -0.001375954    0.001676528    0.001301405
      8        8           0.001619591   -0.000102402   -0.001933789
      9        8           0.000154926   -0.000049784    0.001705164
     10        8           0.001516572    0.001362220    0.002301236
     11        8          -0.000176399    0.000926746    0.000631614
     12        7          -0.000797796    0.000071137   -0.000389664
     13        7           0.002001452    0.000909189   -0.001692446
     14        7           0.000190088   -0.000429027    0.000039525
     15        6           0.002219677   -0.000730467   -0.001108481
     16        6          -0.000422183   -0.001525859   -0.000201940
     17        6          -0.000985743    0.000055494    0.000708327
     18        6          -0.000078196    0.000170660    0.000054582
     19        6           0.000426469    0.000143363    0.000307141
     20        6           0.000180953   -0.000747692   -0.000096255
     21        6          -0.000107552    0.000083885   -0.000283488
     22        6          -0.000341565    0.000237962   -0.000473902
     23        6           0.000471459   -0.000489139    0.000316354
     24        6          -0.000170664    0.000244364    0.000462018
     25        6           0.000064943   -0.000042801   -0.000120672
     26        6          -0.000287138   -0.000252837    0.000165309
     27        6          -0.001618951   -0.001638843   -0.000193083
     28        6           0.000335804    0.000157791    0.000209046
     29        6           0.000010961   -0.000127204    0.000041974
     30        6          -0.000096986    0.000115281    0.000172435
     31        6           0.000063094    0.000017759    0.000127711
     32        6           0.000131118   -0.000461757   -0.000285879
     33        6           0.000204067    0.000178503   -0.000084383
     34        6          -0.000001058   -0.000059070   -0.000199036
     35        6           0.000036820    0.000036054    0.000099040
     36        6           0.000027233    0.000257266   -0.000174570
     37        6           0.000118947   -0.000260469   -0.000177572
     38        6           0.000181345    0.000158307   -0.000026829
     39        6          -0.000192490    0.000312147    0.000216507
     40        1           0.000999328   -0.000441266   -0.000271440
     41        1          -0.000220702    0.000362878    0.000186569
     42        1          -0.000166372    0.000142443    0.000262959
     43        1          -0.000746394   -0.000770274    0.000326349
     44        1           0.000298953   -0.000032376    0.000037510
     45        1          -0.000185321    0.000049380   -0.000072745
     46        1          -0.000165834    0.000554322    0.000191727
     47        1          -0.000285033    0.000230869    0.000049013
     48        1          -0.000036084   -0.000156617   -0.000137483
     49        1          -0.000375166   -0.000446795    0.000388255
     50        1          -0.000265304    0.000190060    0.000334007
     51        1           0.000408519    0.000066428   -0.000180941
     52        1          -0.000169008    0.000208449    0.000119057
     53        1           0.000246437    0.000071824    0.000004082
     54        1          -0.000004997   -0.000078596   -0.000030773
     55        1          -0.000050708    0.000068020    0.000050372
     56        1           0.000063078   -0.000009993   -0.000020211
     57        1           0.000123872    0.000129331   -0.000142349
     58        1           0.000065613    0.000056401   -0.000120320
     59        1          -0.000046992   -0.000136029    0.000031653
     60        1          -0.000038697   -0.000125650   -0.000006621
     61        1          -0.000066126    0.000082234   -0.000062289
     62        1          -0.000006585    0.000062374   -0.000075130
     63        1           0.000059380   -0.000056994    0.000042096
     64        1           0.000030020    0.000019335   -0.000020711
     65        1          -0.000022423   -0.000005582   -0.000063903
     66        1          -0.000482385    0.000182218   -0.000013300
     67        1           0.000002111    0.000035630    0.000047294
     68        1          -0.000050691   -0.000050519    0.000008731
     69        1           0.000042640   -0.000014942    0.000018603
     70        1          -0.000018201    0.000011324   -0.000021682
     71        1          -0.000064717   -0.000058158   -0.000035259
     72        1          -0.000260622   -0.000286998    0.000959892
     73        1           0.000094326    0.000397151   -0.001279561
     74        1          -0.000045498   -0.000023798   -0.000066342
     75        1          -0.000069712   -0.000038112    0.000014782
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003931458 RMS     0.000656738

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005809256 RMS     0.000868337
 Search for a local minimum.
 Step number  28 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   27   28
 DE= -5.58D-04 DEPred=-9.75D-04 R= 5.72D-01
 SS=  1.41D+00  RLast= 3.50D-01 DXNew= 3.9512D+00 1.0496D+00
 Trust test= 5.72D-01 RLast= 3.50D-01 DXMaxT set to 2.35D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00128   0.00152   0.00256   0.00366   0.00378
     Eigenvalues ---    0.00397   0.00502   0.00576   0.00643   0.00750
     Eigenvalues ---    0.00800   0.00869   0.01118   0.01259   0.01398
     Eigenvalues ---    0.01423   0.01552   0.01554   0.01584   0.01642
     Eigenvalues ---    0.01929   0.01976   0.02019   0.02122   0.02142
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02158   0.02165   0.02177   0.02319
     Eigenvalues ---    0.02596   0.02966   0.03174   0.03417   0.03489
     Eigenvalues ---    0.03827   0.03977   0.04125   0.04297   0.04508
     Eigenvalues ---    0.04701   0.04823   0.04867   0.05018   0.05164
     Eigenvalues ---    0.05321   0.05380   0.05406   0.05550   0.05571
     Eigenvalues ---    0.05586   0.05674   0.05676   0.05750   0.05790
     Eigenvalues ---    0.05904   0.06101   0.06368   0.06607   0.06770
     Eigenvalues ---    0.07057   0.07268   0.08514   0.08622   0.09256
     Eigenvalues ---    0.09765   0.09963   0.10325   0.10404   0.10900
     Eigenvalues ---    0.11105   0.11514   0.11620   0.11868   0.12766
     Eigenvalues ---    0.13369   0.13572   0.13786   0.13977   0.14946
     Eigenvalues ---    0.15126   0.15707   0.15868   0.15949   0.15986
     Eigenvalues ---    0.15992   0.15997   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16009   0.16019   0.16033   0.16087   0.16106
     Eigenvalues ---    0.16207   0.16602   0.16707   0.17622   0.18119
     Eigenvalues ---    0.19248   0.19842   0.20594   0.20956   0.21378
     Eigenvalues ---    0.21890   0.21996   0.22000   0.22005   0.22149
     Eigenvalues ---    0.22698   0.22908   0.23074   0.23434   0.23533
     Eigenvalues ---    0.24658   0.24712   0.24929   0.24985   0.25024
     Eigenvalues ---    0.25328   0.25775   0.27730   0.28750   0.29123
     Eigenvalues ---    0.29238   0.29495   0.29594   0.29952   0.30468
     Eigenvalues ---    0.30916   0.31199   0.31761   0.32357   0.33677
     Eigenvalues ---    0.33839   0.33876   0.34044   0.34052   0.34083
     Eigenvalues ---    0.34129   0.34139   0.34159   0.34202   0.34205
     Eigenvalues ---    0.34214   0.34228   0.34234   0.34249   0.34366
     Eigenvalues ---    0.34375   0.34389   0.34401   0.34512   0.34571
     Eigenvalues ---    0.34716   0.35078   0.35160   0.35176   0.35182
     Eigenvalues ---    0.35214   0.35245   0.35257   0.35270   0.35278
     Eigenvalues ---    0.35764   0.35987   0.37662   0.38668   0.39229
     Eigenvalues ---    0.40816   0.42076   0.42114   0.42363   0.43322
     Eigenvalues ---    0.44286   0.45068   0.45472   0.45687   0.45752
     Eigenvalues ---    0.46282   0.46423   0.46455   0.46458   0.46473
     Eigenvalues ---    0.46482   0.46636   0.46793   0.47126   0.47766
     Eigenvalues ---    0.48705   0.49607   0.51024   0.51282   0.53510
     Eigenvalues ---    0.59861   0.67157   0.69658   0.75430   0.84516
     Eigenvalues ---    0.90971   0.93893   0.97241   1.205051000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.55866744D-03 EMin= 1.28191341D-03
 Quartic linear search produced a step of -0.29789.
 Iteration  1 RMS(Cart)=  0.13732737 RMS(Int)=  0.00365325
 Iteration  2 RMS(Cart)=  0.00838975 RMS(Int)=  0.00002658
 Iteration  3 RMS(Cart)=  0.00003119 RMS(Int)=  0.00002020
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002020
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66511   0.00030  -0.00015   0.00098   0.00083   2.66594
    R2        2.68163   0.00212  -0.00053   0.00109   0.00056   2.68218
    R3        3.09280   0.00037   0.00106  -0.00054   0.00052   3.09332
    R4        3.14299   0.00080   0.00237  -0.00056   0.00182   3.14481
    R5        3.07202  -0.00310  -0.00145  -0.00099  -0.00244   3.06958
    R6        2.98385   0.00048   0.00134  -0.00231  -0.00096   2.98288
    R7        2.99203  -0.00006  -0.00021   0.00118   0.00097   2.99300
    R8        2.75179  -0.00044   0.00011  -0.00116  -0.00105   2.75074
    R9        2.65103  -0.00129   0.00138   0.00408   0.00546   2.65650
   R10        2.71657   0.00065  -0.00013  -0.00074  -0.00087   2.71570
   R11        2.60960   0.00107  -0.00013   0.00075   0.00062   2.61022
   R12        2.69797   0.00021   0.00049   0.00107   0.00156   2.69953
   R13        2.70583  -0.00012   0.00061   0.00025   0.00088   2.70671
   R14        1.82200  -0.00029  -0.00016  -0.00122  -0.00138   1.82062
   R15        1.81583   0.00000   0.00013  -0.00088  -0.00074   1.81508
   R16        2.35114   0.00175   0.00028  -0.00073  -0.00045   2.35069
   R17        2.71320   0.00033   0.00056  -0.00132  -0.00077   2.71243
   R18        2.73034  -0.00016   0.00000   0.00068   0.00067   2.73102
   R19        2.72994  -0.00054   0.00010  -0.00368  -0.00359   2.72635
   R20        2.60616   0.00103   0.00131  -0.00064   0.00066   2.60682
   R21        1.88332  -0.00050  -0.00003  -0.00085  -0.00088   1.88244
   R22        2.59056   0.00050   0.00057  -0.00062  -0.00005   2.59051
   R23        1.87039  -0.00004   0.00004  -0.00031  -0.00028   1.87011
   R24        1.86980  -0.00003   0.00004  -0.00026  -0.00021   1.86959
   R25        2.95693  -0.00122   0.00217  -0.00731  -0.00514   2.95179
   R26        2.93087  -0.00384  -0.00221  -0.00275  -0.00495   2.92591
   R27        2.13737   0.00049   0.00030   0.00120   0.00150   2.13887
   R28        2.91567  -0.00112  -0.00146   0.00090  -0.00056   2.91511
   R29        2.14698   0.00025   0.00030   0.00017   0.00047   2.14745
   R30        2.13033  -0.00003  -0.00032   0.00348   0.00316   2.13349
   R31        2.13545   0.00041   0.00046  -0.00079  -0.00033   2.13512
   R32        2.90891  -0.00060   0.00049  -0.00318  -0.00269   2.90622
   R33        2.13569   0.00027   0.00014   0.00057   0.00071   2.13640
   R34        2.13357   0.00009   0.00016   0.00064   0.00081   2.13438
   R35        2.81249  -0.00023  -0.00035  -0.00018  -0.00053   2.81196
   R36        2.12216  -0.00029   0.00075  -0.00407  -0.00332   2.11883
   R37        2.12835  -0.00022   0.00029  -0.00229  -0.00200   2.12635
   R38        2.85778   0.00075   0.00085  -0.00031   0.00055   2.85833
   R39        2.86128   0.00006  -0.00041   0.00046   0.00004   2.86132
   R40        2.13157   0.00004   0.00038  -0.00015   0.00023   2.13180
   R41        2.64732   0.00010  -0.00002   0.00016   0.00014   2.64746
   R42        2.64395  -0.00016   0.00011  -0.00093  -0.00083   2.64312
   R43        2.89621   0.00013   0.00094   0.00052   0.00145   2.89766
   R44        2.90307  -0.00019   0.00042   0.00156   0.00197   2.90505
   R45        2.11772   0.00041  -0.00054   0.00430   0.00376   2.12148
   R46        2.65279   0.00050  -0.00004   0.00161   0.00157   2.65436
   R47        2.65608  -0.00014   0.00026  -0.00110  -0.00084   2.65524
   R48        2.11322  -0.00015   0.00024   0.00011   0.00035   2.11357
   R49        2.11000   0.00029  -0.00026   0.00158   0.00133   2.11132
   R50        2.10998   0.00025  -0.00012   0.00085   0.00073   2.11071
   R51        2.10983   0.00007  -0.00007   0.00084   0.00077   2.11060
   R52        2.11012   0.00009  -0.00017   0.00133   0.00116   2.11129
   R53        2.11028   0.00006  -0.00007   0.00084   0.00076   2.11104
   R54        2.87836  -0.00003   0.00025   0.00273   0.00298   2.88135
   R55        2.11228   0.00018  -0.00022   0.00325   0.00303   2.11531
   R56        2.11118  -0.00002   0.00029  -0.00106  -0.00077   2.11041
   R57        2.11599   0.00007   0.00016  -0.00005   0.00011   2.11610
   R58        2.11643   0.00010  -0.00001   0.00230   0.00229   2.11873
   R59        2.11656   0.00011   0.00005   0.00194   0.00200   2.11855
   R60        2.11738   0.00005   0.00029  -0.00046  -0.00017   2.11721
   R61        2.63313  -0.00009  -0.00009   0.00067   0.00058   2.63371
   R62        2.08204   0.00002   0.00004   0.00057   0.00060   2.08264
   R63        2.63521  -0.00005  -0.00006  -0.00005  -0.00010   2.63511
   R64        2.07862   0.00003   0.00001   0.00012   0.00013   2.07875
   R65        2.61063  -0.00011   0.00029  -0.00015   0.00015   2.61078
   R66        2.08840   0.00004  -0.00003   0.00100   0.00097   2.08937
   R67        2.60991   0.00030   0.00020   0.00040   0.00060   2.61051
   R68        2.09301   0.00028   0.00004  -0.00044  -0.00040   2.09262
   R69        2.63689  -0.00010   0.00006  -0.00034  -0.00028   2.63661
   R70        2.07872   0.00004   0.00004   0.00021   0.00025   2.07897
   R71        2.63484  -0.00014   0.00001   0.00040   0.00040   2.63525
   R72        2.07821   0.00004  -0.00004   0.00046   0.00043   2.07864
   R73        2.68891   0.00019  -0.00005   0.00039   0.00034   2.68924
   R74        2.07863   0.00001   0.00002   0.00018   0.00020   2.07882
   R75        2.68972  -0.00005  -0.00009   0.00030   0.00021   2.68993
   R76        2.07971  -0.00002  -0.00004   0.00029   0.00025   2.07996
   R77        2.07778   0.00007  -0.00001   0.00044   0.00043   2.07821
    A1        2.01159   0.00021  -0.00208   0.00806   0.00598   2.01758
    A2        1.91869   0.00000  -0.00092   0.00196   0.00104   1.91973
    A3        1.91915  -0.00021  -0.00046  -0.00424  -0.00471   1.91444
    A4        1.89549  -0.00167   0.00079  -0.00308  -0.00228   1.89321
    A5        1.89653   0.00105   0.00188  -0.00196  -0.00008   1.89646
    A6        1.81153   0.00068   0.00116  -0.00180  -0.00064   1.81089
    A7        1.83251  -0.00200  -0.00339   0.00120  -0.00220   1.83032
    A8        1.74566   0.00011  -0.00136   0.00544   0.00406   1.74972
    A9        1.90345   0.00160   0.00291   0.02315   0.02609   1.92954
   A10        1.82767   0.00080   0.00497  -0.01195  -0.00708   1.82059
   A11        2.06193  -0.00060  -0.00213  -0.00506  -0.00736   2.05457
   A12        2.05519  -0.00007  -0.00128  -0.00979  -0.01125   2.04394
   A13        2.07684  -0.00552   0.00085  -0.00361  -0.00276   2.07408
   A14        2.04291   0.00099  -0.00061  -0.00645  -0.00705   2.03586
   A15        1.93368   0.00012   0.00035   0.00019   0.00050   1.93418
   A16        2.02977  -0.00020  -0.00110   0.00703   0.00593   2.03570
   A17        2.01723   0.00027  -0.00279   0.00852   0.00573   2.02296
   A18        2.16123   0.00057   0.00011   0.00887   0.00897   2.17020
   A19        2.09913  -0.00072   0.00120  -0.00893  -0.00775   2.09139
   A20        2.02275   0.00014  -0.00130  -0.00005  -0.00137   2.02139
   A21        2.10309  -0.00508  -0.00112  -0.01217  -0.01332   2.08977
   A22        2.04037   0.00269  -0.00185   0.01489   0.01301   2.05338
   A23        2.03336   0.00188  -0.00067   0.01155   0.01084   2.04420
   A24        2.07817   0.00003  -0.00025  -0.00058  -0.00084   2.07733
   A25        2.07893   0.00006  -0.00025  -0.00074  -0.00099   2.07794
   A26        2.06177  -0.00005  -0.00026  -0.00100  -0.00127   2.06051
   A27        1.93980  -0.00145   0.00158  -0.01863  -0.01702   1.92278
   A28        1.90097  -0.00109  -0.00295   0.00354   0.00060   1.90157
   A29        1.89229   0.00061   0.00230   0.01060   0.01291   1.90520
   A30        1.92099   0.00374  -0.00106   0.00820   0.00713   1.92812
   A31        1.86643   0.00011   0.00136  -0.00038   0.00102   1.86745
   A32        1.94339  -0.00199  -0.00111  -0.00368  -0.00481   1.93857
   A33        2.00083  -0.00155   0.00116  -0.00668  -0.00555   1.99528
   A34        1.94886   0.00164   0.00000   0.00880   0.00881   1.95767
   A35        1.86798  -0.00043  -0.00181  -0.00558  -0.00742   1.86056
   A36        1.90574   0.00052  -0.00023   0.00255   0.00233   1.90807
   A37        1.86486  -0.00021  -0.00020  -0.00147  -0.00170   1.86316
   A38        1.86870   0.00001   0.00103   0.00227   0.00332   1.87202
   A39        2.04263  -0.00581  -0.00020  -0.00463  -0.00484   2.03780
   A40        1.90040   0.00031   0.00007  -0.00255  -0.00251   1.89789
   A41        1.88198   0.00396   0.00225   0.00570   0.00795   1.88992
   A42        1.87482   0.00313  -0.00117  -0.00070  -0.00189   1.87293
   A43        1.86971  -0.00084  -0.00060  -0.00226  -0.00285   1.86686
   A44        1.88953  -0.00056  -0.00040   0.00525   0.00485   1.89438
   A45        2.01798  -0.00021  -0.00168   0.00530   0.00362   2.02160
   A46        1.89219   0.00007   0.00101  -0.00247  -0.00145   1.89074
   A47        1.89369   0.00004   0.00105  -0.00471  -0.00367   1.89002
   A48        1.89278   0.00008   0.00024  -0.00356  -0.00333   1.88945
   A49        1.89151   0.00002  -0.00034   0.00212   0.00178   1.89329
   A50        1.87053   0.00002  -0.00020   0.00333   0.00314   1.87367
   A51        1.95121   0.00013  -0.00030   0.00014  -0.00016   1.95105
   A52        1.93685  -0.00044   0.00013  -0.00400  -0.00387   1.93298
   A53        1.88393  -0.00019  -0.00038   0.00083   0.00045   1.88438
   A54        1.91734   0.00026   0.00048   0.00225   0.00273   1.92007
   A55        1.90051   0.00008   0.00027  -0.00146  -0.00119   1.89931
   A56        1.87163   0.00018  -0.00022   0.00235   0.00213   1.87376
   A57        1.93421   0.00018   0.00040  -0.00071  -0.00032   1.93389
   A58        1.90330  -0.00006  -0.00047  -0.00072  -0.00120   1.90210
   A59        1.90536  -0.00016  -0.00047   0.00111   0.00064   1.90600
   A60        1.92753  -0.00013   0.00048  -0.00280  -0.00232   1.92521
   A61        1.89426   0.00012  -0.00011   0.00371   0.00360   1.89786
   A62        1.89873   0.00005   0.00016  -0.00053  -0.00037   1.89836
   A63        2.09619  -0.00005   0.00026  -0.00167  -0.00142   2.09477
   A64        2.10319  -0.00001  -0.00003  -0.00001  -0.00004   2.10315
   A65        2.08367   0.00007  -0.00022   0.00160   0.00137   2.08505
   A66        1.86676   0.00005   0.00036  -0.00124  -0.00086   1.86590
   A67        1.90563  -0.00011   0.00013   0.00219   0.00234   1.90797
   A68        1.92931   0.00011  -0.00091  -0.00165  -0.00257   1.92674
   A69        1.84283   0.00000   0.00015   0.00027   0.00036   1.84318
   A70        1.96060  -0.00001   0.00030   0.00084   0.00115   1.96176
   A71        1.95452  -0.00004   0.00003  -0.00029  -0.00025   1.95428
   A72        2.10773   0.00019   0.00085  -0.00333  -0.00248   2.10525
   A73        2.11966  -0.00014  -0.00044   0.00308   0.00263   2.12229
   A74        2.05374  -0.00005  -0.00031   0.00037   0.00006   2.05380
   A75        1.92893   0.00016   0.00024   0.00296   0.00320   1.93213
   A76        1.92228   0.00007   0.00007   0.00001   0.00008   1.92236
   A77        1.93545  -0.00001   0.00015  -0.00280  -0.00264   1.93281
   A78        1.88657   0.00001   0.00036   0.00035   0.00071   1.88728
   A79        1.89729  -0.00023  -0.00041  -0.00156  -0.00197   1.89533
   A80        1.89216  -0.00002  -0.00043   0.00106   0.00063   1.89279
   A81        1.93238  -0.00005  -0.00010   0.00012   0.00002   1.93240
   A82        1.91955  -0.00003  -0.00002  -0.00054  -0.00056   1.91899
   A83        1.93157  -0.00001  -0.00010   0.00045   0.00036   1.93192
   A84        1.89257   0.00005   0.00012   0.00016   0.00027   1.89285
   A85        1.89465   0.00002   0.00006  -0.00021  -0.00015   1.89451
   A86        1.89212   0.00003   0.00004   0.00002   0.00006   1.89218
   A87        1.84142   0.00007   0.00008   0.00013   0.00014   1.84156
   A88        1.93191   0.00006  -0.00022   0.00104   0.00083   1.93274
   A89        1.91900   0.00004  -0.00010   0.00223   0.00215   1.92116
   A90        1.94108  -0.00007   0.00033  -0.00207  -0.00172   1.93936
   A91        1.94052  -0.00005   0.00009  -0.00038  -0.00028   1.94024
   A92        1.89014  -0.00004  -0.00018  -0.00084  -0.00103   1.88911
   A93        2.08347   0.00111  -0.00102   0.00257   0.00159   2.08506
   A94        1.95195   0.00095  -0.00024   0.00459   0.00439   1.95635
   A95        2.24600  -0.00196   0.00164  -0.00780  -0.00612   2.23988
   A96        1.89697  -0.00008  -0.00031  -0.00011  -0.00047   1.89650
   A97        1.86482   0.00000   0.00027  -0.00234  -0.00205   1.86277
   A98        1.87782   0.00002   0.00050   0.00050   0.00101   1.87883
   A99        1.94518   0.00008  -0.00023   0.00287   0.00264   1.94782
   A100       1.94855   0.00007  -0.00030   0.00065   0.00036   1.94891
   A101       1.92704  -0.00010   0.00012  -0.00176  -0.00165   1.92539
   A102       1.90517  -0.00010  -0.00011   0.00008  -0.00005   1.90512
   A103       1.85737   0.00004   0.00014   0.00093   0.00108   1.85845
   A104       1.86783   0.00005   0.00022  -0.00107  -0.00084   1.86699
   A105       1.96057   0.00004  -0.00002   0.00006   0.00004   1.96062
   A106       1.95305   0.00003  -0.00030   0.00166   0.00136   1.95441
   A107       1.91499  -0.00006   0.00010  -0.00173  -0.00163   1.91336
   A108       2.09819  -0.00010   0.00018  -0.00111  -0.00094   2.09726
   A109       2.09099   0.00008  -0.00014   0.00098   0.00084   2.09182
   A110       2.09398   0.00002  -0.00004   0.00016   0.00012   2.09410
   A111       2.09881  -0.00003   0.00011  -0.00081  -0.00070   2.09811
   A112       2.09437  -0.00002   0.00022  -0.00093  -0.00071   2.09367
   A113       2.08999   0.00004  -0.00033   0.00174   0.00140   2.09140
   A114       2.12916   0.00003   0.00018  -0.00058  -0.00040   2.12877
   A115       2.07423   0.00001  -0.00003  -0.00052  -0.00055   2.07368
   A116       2.07964  -0.00004  -0.00015   0.00107   0.00092   2.08056
   A117       2.12663  -0.00005   0.00014   0.00034   0.00047   2.12711
   A118       2.07700  -0.00009   0.00007  -0.00096  -0.00089   2.07610
   A119       2.07932   0.00014  -0.00021   0.00069   0.00048   2.07980
   A120       2.09730   0.00002  -0.00001  -0.00009  -0.00010   2.09720
   A121       2.09101  -0.00005   0.00019  -0.00113  -0.00094   2.09007
   A122       2.09487   0.00003  -0.00017   0.00122   0.00104   2.09592
   A123       2.09696  -0.00001   0.00002   0.00000   0.00002   2.09699
   A124       2.09071   0.00006  -0.00026   0.00130   0.00104   2.09174
   A125       2.09551  -0.00005   0.00024  -0.00130  -0.00106   2.09445
   A126       2.09700   0.00001   0.00006  -0.00011  -0.00005   2.09695
   A127       2.09032   0.00001   0.00007  -0.00038  -0.00032   2.09001
   A128       2.09585  -0.00002  -0.00012   0.00049   0.00037   2.09622
   A129       2.09888   0.00010   0.00008  -0.00063  -0.00055   2.09833
   A130       2.08824  -0.00006   0.00009  -0.00007   0.00002   2.08826
   A131       2.09606  -0.00004  -0.00017   0.00070   0.00053   2.09658
   A132       2.09142   0.00006  -0.00007   0.00041   0.00034   2.09176
   A133       2.09519   0.00003  -0.00018   0.00094   0.00077   2.09595
   A134       2.09657  -0.00008   0.00025  -0.00135  -0.00110   2.09547
   A135       2.11134  -0.00001   0.00008  -0.00027  -0.00019   2.11115
   A136       2.11070   0.00005   0.00004  -0.00033  -0.00029   2.11042
   A137       2.06068  -0.00004  -0.00011   0.00056   0.00045   2.06113
    D1        2.75297   0.00061   0.01422   0.07856   0.09279   2.84576
    D2       -0.40163  -0.00033   0.01475   0.06780   0.08254  -0.31909
    D3       -1.31473  -0.00031   0.01151   0.08798   0.09950  -1.21524
    D4        1.81385  -0.00125   0.01203   0.07723   0.08925   1.90310
    D5        0.70090   0.00050   0.01457   0.08354   0.09811   0.79901
    D6       -2.45370  -0.00045   0.01509   0.07278   0.08787  -2.36583
    D7       -0.71561   0.00033   0.01256   0.04791   0.06047  -0.65515
    D8        2.35541   0.00047   0.01427   0.04992   0.06419   2.41961
    D9       -2.93214  -0.00052   0.01420   0.04200   0.05620  -2.87594
   D10        0.13888  -0.00039   0.01592   0.04401   0.05993   0.19881
   D11        1.33615   0.00059   0.01190   0.04724   0.05915   1.39529
   D12       -1.87601   0.00073   0.01361   0.04926   0.06287  -1.81314
   D13        1.93923  -0.00241  -0.01191  -0.08653  -0.09840   1.84083
   D14       -2.45333  -0.00207  -0.00799  -0.09714  -0.10521  -2.55853
   D15       -0.28651  -0.00137  -0.00889  -0.09510  -0.10396  -0.39047
   D16       -1.11395  -0.00067  -0.01655  -0.14196  -0.15846  -1.27242
   D17       -2.94423  -0.00039  -0.01557  -0.14416  -0.15970  -3.10393
   D18        1.01149  -0.00055  -0.01679  -0.11405  -0.13092   0.88057
   D19        1.16071   0.00057   0.02578   0.05225   0.07799   1.23869
   D20        3.05519  -0.00131   0.02303   0.05208   0.07504   3.13023
   D21       -0.89676  -0.00144   0.02375   0.02477   0.04864  -0.84812
   D22        1.63742  -0.00098  -0.00396   0.05883   0.05481   1.69223
   D23       -2.52650   0.00204  -0.00623   0.05951   0.05329  -2.47321
   D24       -0.40916  -0.00066  -0.00796   0.06356   0.05565  -0.35351
   D25        2.47232   0.00009   0.00234   0.01358   0.01594   2.48826
   D26       -1.82472   0.00006   0.00276   0.01432   0.01706  -1.80766
   D27        0.33286   0.00001   0.00229   0.01434   0.01662   0.34947
   D28       -0.12483  -0.00069  -0.00346   0.01084   0.00737  -0.11747
   D29        2.95856   0.00089   0.00490  -0.00011   0.00481   2.96337
   D30        0.06099   0.00001   0.00190   0.00995   0.01185   0.07284
   D31        2.16208   0.00006   0.00161   0.01197   0.01357   2.17565
   D32       -2.05163  -0.00004   0.00215   0.00894   0.01109  -2.04054
   D33       -0.09381   0.00000   0.00085   0.00105   0.00190  -0.09192
   D34       -2.21350  -0.00001   0.00085   0.00039   0.00124  -2.21227
   D35        2.02303   0.00001   0.00055   0.00246   0.00300   2.02603
   D36        0.97274  -0.00298   0.00112  -0.02057  -0.01949   0.95326
   D37        3.10185  -0.00274  -0.00053  -0.02693  -0.02748   3.07438
   D38       -1.13487  -0.00106   0.00028  -0.01894  -0.01868  -1.15355
   D39       -2.15636  -0.00207   0.00060  -0.01018  -0.00957  -2.16593
   D40       -0.02725  -0.00183  -0.00105  -0.01654  -0.01756  -0.04481
   D41        2.01921  -0.00014  -0.00024  -0.00855  -0.00876   2.01045
   D42       -1.82449   0.00054  -0.00495   0.02957   0.02459  -1.79990
   D43        0.30440   0.00056  -0.00502   0.02667   0.02162   0.32602
   D44        2.33030   0.00064  -0.00414   0.02677   0.02260   2.35290
   D45        1.30509  -0.00032  -0.00446   0.01971   0.01528   1.32037
   D46       -2.84921  -0.00031  -0.00453   0.01681   0.01231  -2.83690
   D47       -0.82330  -0.00023  -0.00366   0.01691   0.01328  -0.81002
   D48       -1.47384   0.00176   0.01094  -0.00497   0.00594  -1.46789
   D49        2.63047   0.00093   0.01031  -0.01042  -0.00012   2.63035
   D50        0.59075   0.00028   0.01015  -0.01460  -0.00444   0.58631
   D51        1.17205   0.00127   0.00311   0.02949   0.03258   1.20463
   D52       -1.00683   0.00044   0.00248   0.02404   0.02652  -0.98031
   D53       -3.04656  -0.00021   0.00232   0.01986   0.02220  -3.02436
   D54        2.88950  -0.00039  -0.00716   0.03036   0.02321   2.91271
   D55       -0.31708   0.00153   0.00211   0.01864   0.02075  -0.29634
   D56        0.24171  -0.00013   0.00098  -0.00491  -0.00393   0.23779
   D57       -2.96487   0.00179   0.01025  -0.01663  -0.00639  -2.97126
   D58        2.97381   0.00008  -0.00151  -0.00330  -0.00481   2.96900
   D59       -0.20107   0.00004  -0.00124  -0.00469  -0.00593  -0.20701
   D60        0.21655  -0.00002   0.00068   0.00355   0.00423   0.22078
   D61       -2.95834  -0.00007   0.00095   0.00216   0.00311  -2.95523
   D62        1.03628  -0.00133  -0.02430  -0.00184  -0.02614   1.01014
   D63       -3.04551   0.00011  -0.02359   0.00693  -0.01668  -3.06218
   D64       -1.03007   0.00027  -0.02260   0.01009  -0.01252  -1.04259
   D65       -1.07124  -0.00151  -0.02093   0.00045  -0.02047  -1.09170
   D66        1.13017  -0.00007  -0.02022   0.00922  -0.01100   1.11916
   D67       -3.13758   0.00009  -0.01922   0.01238  -0.00684   3.13876
   D68        3.09855  -0.00133  -0.01980   0.00042  -0.01938   3.07917
   D69       -0.98323   0.00011  -0.01909   0.00919  -0.00991  -0.99315
   D70        1.03220   0.00027  -0.01810   0.01235  -0.00575   1.02645
   D71        1.13362  -0.00206  -0.00013  -0.00184  -0.00197   1.13165
   D72       -1.00873  -0.00093   0.00087   0.00535   0.00621  -1.00252
   D73       -3.03551  -0.00142   0.00221   0.00074   0.00295  -3.03256
   D74       -3.01888  -0.00219  -0.00072  -0.01744  -0.01817  -3.03705
   D75        1.12196  -0.00106   0.00027  -0.01026  -0.00999   1.11197
   D76       -0.90482  -0.00155   0.00161  -0.01486  -0.01325  -0.91807
   D77       -0.95223  -0.00089  -0.00040  -0.01497  -0.01536  -0.96760
   D78       -3.09458   0.00023   0.00059  -0.00778  -0.00719  -3.10176
   D79        1.16182  -0.00025   0.00193  -0.01238  -0.01045   1.15138
   D80       -1.36814  -0.00022   0.00534   0.03384   0.03918  -1.32896
   D81        0.77909  -0.00012   0.00584   0.03395   0.03979   0.81888
   D82        2.82527  -0.00027   0.00542   0.03503   0.04046   2.86572
   D83        2.68412   0.00018   0.00398   0.03404   0.03802   2.72214
   D84       -1.45183   0.00028   0.00448   0.03415   0.03862  -1.41321
   D85        0.59434   0.00013   0.00407   0.03524   0.03929   0.63364
   D86        0.67115   0.00016   0.00378   0.03328   0.03706   0.70821
   D87        2.81839   0.00026   0.00428   0.03338   0.03767   2.85606
   D88       -1.41863   0.00011   0.00387   0.03447   0.03834  -1.38029
   D89        1.37054   0.00020   0.00414   0.00738   0.01151   1.38205
   D90       -2.78726   0.00011   0.00468   0.00295   0.00763  -2.77964
   D91       -0.71491   0.00004   0.00432   0.00253   0.00686  -0.70805
   D92       -0.75804   0.00019   0.00379   0.00969   0.01348  -0.74456
   D93        1.36734   0.00010   0.00434   0.00526   0.00960   1.37694
   D94       -2.84349   0.00003   0.00398   0.00485   0.00883  -2.83466
   D95       -2.78310   0.00011   0.00408   0.00652   0.01061  -2.77249
   D96       -0.65771   0.00003   0.00463   0.00210   0.00672  -0.65099
   D97        1.41464  -0.00004   0.00427   0.00168   0.00595   1.42060
   D98       -1.16971  -0.00005   0.00011   0.00573   0.00584  -1.16387
   D99        1.98979  -0.00003  -0.00051   0.01098   0.01047   2.00026
   D100       2.95520   0.00025  -0.00019   0.00915   0.00896   2.96416
   D101      -0.16848   0.00026  -0.00081   0.01440   0.01359  -0.15489
   D102       0.91029  -0.00016  -0.00036   0.00589   0.00553   0.91582
   D103      -2.21339  -0.00014  -0.00098   0.01114   0.01015  -2.20323
   D104      -1.07917   0.00019  -0.00034   0.02556   0.02522  -1.05395
   D105       3.12063   0.00003  -0.00099   0.02325   0.02226  -3.14029
   D106       1.02614   0.00001  -0.00059   0.02372   0.02312   1.04926
   D107       3.09290   0.00024  -0.00033   0.02881   0.02847   3.12137
   D108       1.00951   0.00008  -0.00098   0.02650   0.02552   1.03503
   D109      -1.08498   0.00006  -0.00058   0.02696   0.02638  -1.05860
   D110       1.01292   0.00018  -0.00075   0.02883   0.02809   1.04101
   D111      -1.07046   0.00002  -0.00139   0.02652   0.02513  -1.04533
   D112       3.11823   0.00000  -0.00100   0.02699   0.02599  -3.13896
   D113       1.08354  -0.00011   0.00095   0.00229   0.00324   1.08678
   D114      -3.10837  -0.00010   0.00102   0.00221   0.00323  -3.10514
   D115      -1.01817  -0.00009   0.00100   0.00217   0.00317  -1.01500
   D116      -3.07022  -0.00001   0.00144  -0.00086   0.00058  -3.06964
   D117      -0.97894   0.00000   0.00151  -0.00094   0.00057  -0.97837
   D118       1.11125   0.00001   0.00149  -0.00098   0.00051   1.11177
   D119      -0.99296   0.00009   0.00170   0.00168   0.00338  -0.98958
   D120       1.09832   0.00010   0.00177   0.00160   0.00337   1.10169
   D121      -3.09467   0.00011   0.00175   0.00157   0.00331  -3.09136
   D122      -3.12421   0.00001  -0.00033   0.00302   0.00269  -3.12153
   D123       0.02546  -0.00003  -0.00013  -0.00124  -0.00137   0.02409
   D124      -0.00033  -0.00001   0.00028  -0.00219  -0.00191  -0.00224
   D125      -3.13385  -0.00005   0.00049  -0.00645  -0.00596  -3.13980
   D126       3.12347  -0.00001   0.00042  -0.00315  -0.00273   3.12074
   D127      -0.02173  -0.00001   0.00054  -0.00379  -0.00325  -0.02499
   D128      -0.00034   0.00001  -0.00020   0.00209   0.00190   0.00156
   D129       3.13764   0.00001  -0.00008   0.00146   0.00138   3.13902
   D130       1.97953  -0.00009   0.00456   0.01867   0.02322   2.00275
   D131      -0.12206  -0.00008   0.00423   0.02051   0.02474  -0.09732
   D132      -2.20966  -0.00009   0.00465   0.01947   0.02411  -2.18555
   D133      -0.04878   0.00002   0.00416   0.01661   0.02077  -0.02801
   D134      -2.15037   0.00003   0.00384   0.01845   0.02230  -2.12808
   D135       2.04521   0.00002   0.00426   0.01741   0.02166   2.06687
   D136      -2.18384   0.00007   0.00385   0.01630   0.02015  -2.16369
   D137       1.99775   0.00008   0.00353   0.01814   0.02168   2.01943
   D138      -0.08985   0.00007   0.00395   0.01710   0.02105  -0.06880
   D139      -2.00609  -0.00002  -0.00438  -0.01634  -0.02071  -2.02680
   D140       2.22650  -0.00002  -0.00438  -0.01509  -0.01946   2.20704
   D141       0.06247   0.00000  -0.00414  -0.01540  -0.01954   0.04293
   D142      -0.00443  -0.00002  -0.00382  -0.01661  -0.02043  -0.02486
   D143      -2.05503  -0.00002  -0.00382  -0.01536  -0.01918  -2.07421
   D144       2.06413   0.00000  -0.00358  -0.01567  -0.01926   2.04487
   D145       2.13453  -0.00005  -0.00334  -0.01557  -0.01892   2.11560
   D146       0.08392  -0.00005  -0.00334  -0.01432  -0.01767   0.06625
   D147      -2.08010  -0.00003  -0.00310  -0.01464  -0.01775  -2.09785
   D148       3.09363   0.00004   0.00023   0.00296   0.00318   3.09681
   D149      -0.02895   0.00006   0.00009   0.00470   0.00478  -0.02417
   D150       0.02001  -0.00008  -0.00141   0.00090  -0.00051   0.01950
   D151      -3.10257  -0.00007  -0.00155   0.00264   0.00109  -3.10149
   D152      -3.09566  -0.00009   0.00024  -0.00511  -0.00487  -3.10054
   D153       0.02257   0.00013   0.00009  -0.00185  -0.00177   0.02080
   D154      -0.02253   0.00005   0.00195  -0.00330  -0.00136  -0.02389
   D155       3.09570   0.00027   0.00179  -0.00004   0.00175   3.09745
   D156       0.08687  -0.00001  -0.00323  -0.01143  -0.01465   0.07221
   D157       2.14269   0.00000  -0.00314  -0.01019  -0.01332   2.12936
   D158      -1.97733  -0.00003  -0.00325  -0.01116  -0.01441  -1.99174
   D159       2.18243   0.00006  -0.00327  -0.01123  -0.01450   2.16793
   D160      -2.04493   0.00007  -0.00318  -0.00999  -0.01317  -2.05811
   D161       0.11823   0.00005  -0.00329  -0.01097  -0.01426   0.10398
   D162      -1.99290  -0.00007  -0.00320  -0.01397  -0.01717  -2.01007
   D163       0.06292  -0.00006  -0.00311  -0.01273  -0.01584   0.04708
   D164       2.22609  -0.00009  -0.00322  -0.01371  -0.01692   2.20916
   D165       0.00097   0.00000  -0.00023   0.00082   0.00059   0.00157
   D166      -3.13689   0.00000   0.00003  -0.00095  -0.00093  -3.13782
   D167       3.13447   0.00004  -0.00043   0.00509   0.00466   3.13913
   D168      -0.00339   0.00004  -0.00018   0.00331   0.00314  -0.00026
   D169       0.00038   0.00000   0.00005  -0.00063  -0.00058  -0.00020
   D170       3.13902  -0.00001   0.00013  -0.00049  -0.00037   3.13865
   D171      -3.13762   0.00000  -0.00006   0.00001  -0.00005  -3.13767
   D172       0.00102  -0.00001   0.00001   0.00015   0.00016   0.00118
   D173      -0.00204   0.00006   0.00004   0.00174   0.00178  -0.00026
   D174      -3.13974   0.00004   0.00026   0.00208   0.00234  -3.13740
   D175       3.12049   0.00005   0.00018  -0.00001   0.00016   3.12065
   D176      -0.01721   0.00003   0.00040   0.00033   0.00072  -0.01649
   D177       0.00705   0.00001  -0.00109   0.00299   0.00190   0.00895
   D178      -3.13973   0.00007  -0.00130   0.00296   0.00166  -3.13807
   D179      -3.11115  -0.00021  -0.00094  -0.00025  -0.00120  -3.11235
   D180       0.02526  -0.00015  -0.00115  -0.00028  -0.00144   0.02382
   D181      -0.00094   0.00000   0.00008   0.00066   0.00074  -0.00020
   D182      -3.13998   0.00001   0.00009  -0.00076  -0.00067  -3.14065
   D183       3.13692   0.00000  -0.00017   0.00243   0.00226   3.13918
   D184      -0.00212   0.00001  -0.00016   0.00101   0.00085  -0.00127
   D185       0.00026   0.00000   0.00001  -0.00075  -0.00075  -0.00048
   D186       3.13930  -0.00001  -0.00001   0.00067   0.00066   3.13996
   D187      -3.13837   0.00000  -0.00007  -0.00090  -0.00096  -3.13933
   D188       0.00067   0.00000  -0.00008   0.00053   0.00045   0.00111
   D189       3.09544  -0.00005   0.00111  -0.00343  -0.00232   3.09312
   D190      -0.01379   0.00000   0.00084  -0.00206  -0.00121  -0.01501
   D191      -0.05006  -0.00002   0.00089  -0.00377  -0.00288  -0.05294
   D192       3.12390   0.00002   0.00062  -0.00240  -0.00177   3.12212
   D193      -3.09791   0.00001  -0.00059   0.00111   0.00052  -3.09739
   D194       0.01133  -0.00003  -0.00033  -0.00026  -0.00058   0.01075
   D195       0.04889  -0.00004  -0.00038   0.00114   0.00076   0.04965
   D196      -3.12505  -0.00009  -0.00012  -0.00023  -0.00034  -3.12539
         Item               Value     Threshold  Converged?
 Maximum Force            0.005809     0.000450     NO 
 RMS     Force            0.000868     0.000300     NO 
 Maximum Displacement     0.882974     0.001800     NO 
 RMS     Displacement     0.141318     0.001200     NO 
 Predicted change in Energy=-9.236803D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.247499   -1.664762   -0.094121
      2         15           0        0.227130   -1.398065    2.631163
      3          8           0        0.365131   -1.210489    1.023591
      4          8           0        3.822826   -0.171162   -0.859588
      5          8           0        7.120697    0.050597   -1.539485
      6          8           0       -4.136035   -2.654146   -0.565131
      7          8           0       -2.943475   -1.722808    1.291071
      8          8           0       -0.698234   -2.663805    2.813326
      9          8           0        1.680529   -1.922217    2.979586
     10          8           0        3.152778    0.250751    1.266123
     11          8           0       -0.196848   -0.153788    3.256358
     12          7           0       -1.844964   -1.725550   -0.935959
     13          7           0        1.773918    0.809257   -0.568501
     14          7           0       -5.490754    3.624597   -1.316537
     15          6           0       -0.343540   -0.169324    0.399159
     16          6           0        0.584129    1.072143    0.203990
     17          6           0       -0.872804   -0.669999   -0.967047
     18          6           0       -1.510066   -2.912041   -1.690057
     19          6           0       -0.240587    2.239426   -0.376478
     20          6           0       -0.460070   -3.837180   -1.052262
     21          6           0        0.372986    3.558438   -0.063497
     22          6           0        5.113359   -0.526537   -0.336656
     23          6           0       -3.853547   -0.154741   -0.443380
     24          6           0       -1.083602   -4.693591    0.027377
     25          6           0        0.147002   -4.710101   -2.130275
     26          6           0        5.586321   -1.759402   -1.116140
     27          6           0        2.890039    0.286077    0.050766
     28          6           0        6.121078    0.585403   -0.670323
     29          6           0        6.815037   -1.302822   -1.895005
     30          6           0        0.426477    4.009874    1.261674
     31          6           0        0.875483    4.368447   -1.087063
     32          6           0       -4.528093    0.083445   -1.652193
     33          6           0       -3.781910    0.899569    0.482682
     34          6           0        0.978849    5.255247    1.555488
     35          6           0        1.426694    5.614259   -0.789438
     36          6           0       -5.087489    1.311567   -1.948029
     37          6           0       -4.325352    2.141611    0.217480
     38          6           0        1.479578    6.059328    0.531086
     39          6           0       -4.991485    2.383547   -1.017000
     40          1           0       -1.194515    0.155858    1.070846
     41          1           0        0.931968    1.387021    1.238989
     42          1           0        0.019151   -1.015884   -1.566550
     43          1           0       -1.332878    0.220389   -1.488701
     44          1           0       -2.456282   -3.509066   -1.852350
     45          1           0       -1.135153   -2.592073   -2.706302
     46          1           0       -0.362958    2.126585   -1.485291
     47          1           0       -1.268071    2.199406    0.080456
     48          1           0        0.356081   -3.209736   -0.590935
     49          1           0        1.661658    0.617797   -1.539604
     50          1           0        5.048912   -0.717434    0.767753
     51          1           0       -1.515835   -4.055468    0.837875
     52          1           0       -0.311543   -5.359826    0.483815
     53          1           0       -1.896767   -5.332401   -0.394799
     54          1           0        0.674060   -4.087148   -2.892881
     55          1           0        0.885833   -5.415789   -1.678205
     56          1           0       -0.643349   -5.308678   -2.645054
     57          1           0        4.783880   -2.123904   -1.806234
     58          1           0        5.841053   -2.585470   -0.409089
     59          1           0        6.651909    0.949269    0.246056
     60          1           0        5.631058    1.442085   -1.202322
     61          1           0        7.725095   -1.909564   -1.649038
     62          1           0        6.639906   -1.318700   -3.001497
     63          1           0        0.033927    3.376131    2.073381
     64          1           0        0.839808    4.020995   -2.130169
     65          1           0       -4.629158   -0.744384   -2.378099
     66          1           0       -3.292110    0.722348    1.459894
     67          1           0        1.020643    5.601512    2.598882
     68          1           0        1.822649    6.245192   -1.598802
     69          1           0       -5.611248    1.456656   -2.904466
     70          1           0       -4.245196    2.942546    0.968176
     71          1           0        1.916001    7.041443    0.764354
     72          1           0       -1.633116   -2.548057    2.611340
     73          1           0        2.387458   -1.275591    2.911107
     74          1           0       -5.543455    4.306375   -0.601171
     75          1           0       -6.083668    3.727284   -2.101846
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0958551      0.0662732      0.0489273
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2732.4883125526 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.689277377415     A.U. after   15 cycles
             Convg  =    0.4809D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000575304   -0.001066440   -0.001295988
      2       15          -0.003636026   -0.000511106    0.000557094
      3        8           0.000525635   -0.000704087    0.000740210
      4        8           0.000201478    0.000273179   -0.000027911
      5        8           0.000761355    0.000490335    0.000357608
      6        8           0.000117694    0.000141971    0.000553868
      7        8           0.005689186   -0.001352320   -0.000150288
      8        8          -0.000331516    0.000641420   -0.001120772
      9        8          -0.001158998    0.000344337    0.000949012
     10        8           0.000344271    0.001876199    0.001984759
     11        8           0.000669128   -0.000632529   -0.000689238
     12        7           0.000978695    0.001357728   -0.000317200
     13        7           0.000004432    0.000111684   -0.002777317
     14        7           0.000144029   -0.000675426    0.000005285
     15        6           0.000543812    0.001498567    0.001410417
     16        6           0.000663808   -0.002825443    0.000320370
     17        6          -0.001409240    0.000426597    0.000296259
     18        6           0.000532542   -0.000571075   -0.000883638
     19        6          -0.000803210    0.001061670    0.000397550
     20        6          -0.000450797   -0.000315308    0.000198564
     21        6           0.000443236    0.000123261    0.000324508
     22        6          -0.001394641    0.000946593   -0.000913082
     23        6           0.000534607   -0.000326402    0.000437004
     24        6          -0.000119266    0.000498242    0.000560117
     25        6          -0.000278262    0.000254965   -0.000525471
     26        6          -0.000631144   -0.000879987   -0.000731303
     27        6          -0.001263317   -0.002653436   -0.001087309
     28        6           0.000599131    0.000472988   -0.000371352
     29        6           0.000250114   -0.000186839    0.000945025
     30        6          -0.000167739   -0.000321215    0.000183032
     31        6          -0.000285085   -0.000105051   -0.000073786
     32        6          -0.000205827   -0.000036497    0.000134281
     33        6          -0.000066897   -0.000168733   -0.000356101
     34        6           0.000229465    0.000248800   -0.000044605
     35        6          -0.000162712   -0.000116610    0.000116478
     36        6          -0.000117154    0.000357751    0.000133630
     37        6           0.000242021    0.000148757   -0.000110081
     38        6           0.000150975   -0.000006962   -0.000213963
     39        6          -0.000389963    0.000871522    0.000110811
     40        1          -0.000190060    0.001297864   -0.000081247
     41        1           0.000054460   -0.000404246    0.000820752
     42        1           0.000374731   -0.000742605    0.000598530
     43        1          -0.000110900   -0.000211179   -0.000152025
     44        1           0.000182298   -0.000027298   -0.000500139
     45        1           0.000049180    0.000421721   -0.000005431
     46        1           0.000128979    0.000097419   -0.000802351
     47        1           0.000065358    0.000560837    0.000135594
     48        1           0.000165522    0.000000375    0.000044730
     49        1          -0.000329398    0.000045500    0.001013477
     50        1          -0.000557271    0.000123031   -0.000966515
     51        1          -0.000211985   -0.000069875   -0.000048360
     52        1           0.000121827   -0.000278311    0.000039035
     53        1           0.000101634    0.000117897    0.000094265
     54        1           0.000096817    0.000121851    0.000142182
     55        1           0.000185874   -0.000266496   -0.000053775
     56        1          -0.000197812   -0.000074077    0.000094761
     57        1          -0.000709824   -0.000099812    0.000455179
     58        1           0.000011490    0.000056122    0.000032243
     59        1           0.000187402   -0.000006422    0.000071627
     60        1          -0.000165268    0.000736418    0.000103839
     61        1           0.000380724   -0.000524066    0.000174184
     62        1           0.000164435    0.000099789    0.000008291
     63        1          -0.000208262   -0.000165389   -0.000216237
     64        1          -0.000045516   -0.000117753    0.000005520
     65        1          -0.000133217   -0.000151388    0.000111933
     66        1          -0.000126717   -0.000010354    0.000052499
     67        1          -0.000065844   -0.000005202   -0.000068487
     68        1           0.000064825    0.000091499    0.000048473
     69        1          -0.000064432   -0.000030446    0.000049227
     70        1           0.000115823    0.000056905   -0.000132162
     71        1           0.000010653    0.000090808    0.000014387
     72        1          -0.000822174    0.001202807    0.001360472
     73        1           0.001256505   -0.000380220   -0.001453094
     74        1          -0.000050460   -0.000128375    0.000109136
     75        1           0.000092084   -0.000118427   -0.000126990
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005689186 RMS     0.000776554

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.018109940 RMS     0.001767767
 Search for a local minimum.
 Step number  29 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   27   29   28
 DE=  2.86D-04 DEPred=-9.24D-04 R=-3.10D-01
 Trust test=-3.10D-01 RLast= 4.91D-01 DXMaxT set to 1.17D+00
 Use linear search instead of GDIIS.
 Quartic linear search produced a step of -0.56220.
 Iteration  1 RMS(Cart)=  0.07989794 RMS(Int)=  0.00116374
 Iteration  2 RMS(Cart)=  0.00232793 RMS(Int)=  0.00000521
 Iteration  3 RMS(Cart)=  0.00000296 RMS(Int)=  0.00000504
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000504
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66594   0.00001  -0.00047   0.00000  -0.00047   2.66547
    R2        2.68218  -0.00263  -0.00031   0.00000  -0.00031   2.68187
    R3        3.09332   0.00368  -0.00029   0.00000  -0.00029   3.09303
    R4        3.14481   0.00020  -0.00102   0.00000  -0.00102   3.14379
    R5        3.06958   0.00011   0.00137   0.00000   0.00137   3.07095
    R6        2.98288   0.00042   0.00054   0.00000   0.00054   2.98343
    R7        2.99300  -0.00008  -0.00054   0.00000  -0.00054   2.99245
    R8        2.75074   0.00009   0.00059   0.00000   0.00059   2.75133
    R9        2.65650   0.00138  -0.00307   0.00000  -0.00307   2.65343
   R10        2.71570   0.00146   0.00049   0.00000   0.00049   2.71619
   R11        2.61022   0.00162  -0.00035   0.00000  -0.00035   2.60987
   R12        2.69953  -0.00079  -0.00088   0.00000  -0.00088   2.69865
   R13        2.70671  -0.00091  -0.00049   0.00000  -0.00050   2.70621
   R14        1.82062  -0.00116   0.00077   0.00000   0.00077   1.82140
   R15        1.81508  -0.00067   0.00042   0.00000   0.00042   1.81550
   R16        2.35069   0.00211   0.00025   0.00000   0.00025   2.35094
   R17        2.71243   0.00434   0.00043   0.00000   0.00043   2.71286
   R18        2.73102   0.00044  -0.00038   0.00000  -0.00038   2.73064
   R19        2.72635   0.00285   0.00202   0.00000   0.00202   2.72837
   R20        2.60682   0.00184  -0.00037   0.00000  -0.00037   2.60645
   R21        1.88244  -0.00107   0.00050   0.00000   0.00050   1.88293
   R22        2.59051   0.00094   0.00003   0.00000   0.00003   2.59054
   R23        1.87011   0.00017   0.00015   0.00000   0.00015   1.87027
   R24        1.86959   0.00019   0.00012   0.00000   0.00012   1.86971
   R25        2.95179   0.00224   0.00289   0.00000   0.00289   2.95468
   R26        2.92591   0.00355   0.00278   0.00000   0.00278   2.92870
   R27        2.13887  -0.00059  -0.00084   0.00000  -0.00084   2.13803
   R28        2.91511  -0.00153   0.00032   0.00000   0.00032   2.91543
   R29        2.14745   0.00068  -0.00026   0.00000  -0.00026   2.14719
   R30        2.13349  -0.00092  -0.00177   0.00000  -0.00177   2.13171
   R31        2.13512   0.00020   0.00018   0.00000   0.00018   2.13531
   R32        2.90622   0.00042   0.00151   0.00000   0.00151   2.90773
   R33        2.13640   0.00018  -0.00040   0.00000  -0.00040   2.13600
   R34        2.13438  -0.00016  -0.00045   0.00000  -0.00045   2.13393
   R35        2.81196   0.00025   0.00030   0.00000   0.00030   2.81226
   R36        2.11883   0.00079   0.00187   0.00000   0.00187   2.12070
   R37        2.12635   0.00009   0.00112   0.00000   0.00112   2.12747
   R38        2.85833   0.00057  -0.00031   0.00000  -0.00031   2.85802
   R39        2.86132   0.00033  -0.00002   0.00000  -0.00002   2.86130
   R40        2.13180  -0.00014  -0.00013   0.00000  -0.00013   2.13167
   R41        2.64746   0.00003  -0.00008   0.00000  -0.00008   2.64738
   R42        2.64312   0.00035   0.00047   0.00000   0.00047   2.64359
   R43        2.89766  -0.00097  -0.00081   0.00000  -0.00081   2.89685
   R44        2.90505  -0.00142  -0.00111   0.00000  -0.00111   2.90394
   R45        2.12148  -0.00082  -0.00211   0.00000  -0.00211   2.11936
   R46        2.65436  -0.00045  -0.00088   0.00000  -0.00088   2.65348
   R47        2.65524  -0.00015   0.00047   0.00000   0.00047   2.65571
   R48        2.11357  -0.00003  -0.00020   0.00000  -0.00020   2.11337
   R49        2.11132  -0.00029  -0.00075   0.00000  -0.00075   2.11058
   R50        2.11071   0.00010  -0.00041   0.00000  -0.00041   2.11030
   R51        2.11060  -0.00021  -0.00043   0.00000  -0.00043   2.11017
   R52        2.11129  -0.00033  -0.00065   0.00000  -0.00065   2.11063
   R53        2.11104  -0.00023  -0.00043   0.00000  -0.00043   2.11061
   R54        2.88135  -0.00145  -0.00168   0.00000  -0.00168   2.87967
   R55        2.11531  -0.00085  -0.00170   0.00000  -0.00170   2.11361
   R56        2.11041   0.00006   0.00043   0.00000   0.00043   2.11084
   R57        2.11610  -0.00008  -0.00006   0.00000  -0.00006   2.11603
   R58        2.11873  -0.00075  -0.00129   0.00000  -0.00129   2.11744
   R59        2.11855  -0.00065  -0.00112   0.00000  -0.00112   2.11743
   R60        2.11721   0.00003   0.00010   0.00000   0.00010   2.11730
   R61        2.63371  -0.00032  -0.00033   0.00000  -0.00033   2.63338
   R62        2.08264  -0.00033  -0.00034   0.00000  -0.00034   2.08230
   R63        2.63511  -0.00008   0.00006   0.00000   0.00006   2.63517
   R64        2.07875  -0.00003  -0.00007   0.00000  -0.00007   2.07868
   R65        2.61078  -0.00029  -0.00008   0.00000  -0.00008   2.61070
   R66        2.08937  -0.00022  -0.00055   0.00000  -0.00055   2.08882
   R67        2.61051  -0.00019  -0.00034   0.00000  -0.00034   2.61017
   R68        2.09262   0.00010   0.00022   0.00000   0.00022   2.09284
   R69        2.63661  -0.00009   0.00016   0.00000   0.00016   2.63677
   R70        2.07897  -0.00005  -0.00014   0.00000  -0.00014   2.07883
   R71        2.63525  -0.00032  -0.00023   0.00000  -0.00023   2.63502
   R72        2.07864  -0.00011  -0.00024   0.00000  -0.00024   2.07840
   R73        2.68924  -0.00015  -0.00019   0.00000  -0.00019   2.68905
   R74        2.07882  -0.00006  -0.00011   0.00000  -0.00011   2.07871
   R75        2.68993  -0.00038  -0.00012   0.00000  -0.00012   2.68981
   R76        2.07996  -0.00017  -0.00014   0.00000  -0.00014   2.07982
   R77        2.07821  -0.00007  -0.00024   0.00000  -0.00024   2.07796
    A1        2.01758  -0.00207  -0.00336   0.00000  -0.00336   2.01421
    A2        1.91973  -0.00076  -0.00059   0.00000  -0.00058   1.91915
    A3        1.91444   0.00075   0.00265   0.00000   0.00265   1.91709
    A4        1.89321   0.00636   0.00128   0.00000   0.00128   1.89449
    A5        1.89646  -0.00200   0.00004   0.00000   0.00004   1.89650
    A6        1.81089  -0.00229   0.00036   0.00000   0.00036   1.81125
    A7        1.83032   0.00395   0.00123   0.00000   0.00123   1.83155
    A8        1.74972  -0.00289  -0.00228   0.00000  -0.00228   1.74744
    A9        1.92954  -0.00135  -0.01467   0.00000  -0.01467   1.91487
   A10        1.82059  -0.00166   0.00398   0.00000   0.00401   1.82459
   A11        2.05457   0.00087   0.00414   0.00000   0.00418   2.05875
   A12        2.04394   0.00090   0.00633   0.00000   0.00637   2.05031
   A13        2.07408   0.00832   0.00155   0.00000   0.00155   2.07563
   A14        2.03586   0.00399   0.00397   0.00000   0.00397   2.03982
   A15        1.93418  -0.00008  -0.00028   0.00000  -0.00027   1.93391
   A16        2.03570   0.00184  -0.00333   0.00000  -0.00333   2.03237
   A17        2.02296  -0.00184  -0.00322   0.00000  -0.00322   2.01974
   A18        2.17020   0.00503  -0.00504   0.00000  -0.00504   2.16516
   A19        2.09139  -0.00189   0.00436   0.00000   0.00436   2.09575
   A20        2.02139  -0.00310   0.00077   0.00000   0.00077   2.02216
   A21        2.08977   0.00123   0.00749   0.00000   0.00751   2.09727
   A22        2.05338  -0.00038  -0.00731   0.00000  -0.00730   2.04608
   A23        2.04420  -0.00086  -0.00610   0.00000  -0.00608   2.03812
   A24        2.07733   0.00003   0.00047   0.00000   0.00048   2.07780
   A25        2.07794   0.00005   0.00056   0.00000   0.00056   2.07850
   A26        2.06051  -0.00005   0.00071   0.00000   0.00072   2.06122
   A27        1.92278  -0.00513   0.00957   0.00000   0.00957   1.93234
   A28        1.90157   0.00545  -0.00033   0.00000  -0.00034   1.90123
   A29        1.90520   0.00099  -0.00726   0.00000  -0.00726   1.89794
   A30        1.92812  -0.00436  -0.00401   0.00000  -0.00400   1.92411
   A31        1.86745   0.00111  -0.00057   0.00000  -0.00058   1.86687
   A32        1.93857   0.00177   0.00271   0.00000   0.00271   1.94128
   A33        1.99528   0.00038   0.00312   0.00000   0.00313   1.99841
   A34        1.95767  -0.00028  -0.00495   0.00000  -0.00496   1.95271
   A35        1.86056   0.00018   0.00417   0.00000   0.00418   1.86474
   A36        1.90807  -0.00011  -0.00131   0.00000  -0.00131   1.90676
   A37        1.86316  -0.00032   0.00096   0.00000   0.00097   1.86412
   A38        1.87202   0.00014  -0.00187   0.00000  -0.00187   1.87015
   A39        2.03780   0.01811   0.00272   0.00000   0.00272   2.04052
   A40        1.89789  -0.00236   0.00141   0.00000   0.00142   1.89931
   A41        1.88992  -0.00797  -0.00447   0.00000  -0.00447   1.88545
   A42        1.87293  -0.00836   0.00106   0.00000   0.00107   1.87399
   A43        1.86686  -0.00199   0.00160   0.00000   0.00160   1.86846
   A44        1.89438   0.00198  -0.00273   0.00000  -0.00273   1.89166
   A45        2.02160  -0.00198  -0.00203   0.00000  -0.00203   2.01957
   A46        1.89074   0.00059   0.00082   0.00000   0.00082   1.89156
   A47        1.89002   0.00098   0.00206   0.00000   0.00206   1.89208
   A48        1.88945   0.00081   0.00187   0.00000   0.00187   1.89132
   A49        1.89329   0.00010  -0.00100   0.00000  -0.00100   1.89229
   A50        1.87367  -0.00042  -0.00176   0.00000  -0.00176   1.87190
   A51        1.95105   0.00051   0.00009   0.00000   0.00009   1.95114
   A52        1.93298  -0.00022   0.00218   0.00000   0.00218   1.93515
   A53        1.88438  -0.00061  -0.00025   0.00000  -0.00025   1.88413
   A54        1.92007  -0.00012  -0.00153   0.00000  -0.00153   1.91853
   A55        1.89931   0.00023   0.00067   0.00000   0.00067   1.89998
   A56        1.87376   0.00020  -0.00120   0.00000  -0.00120   1.87256
   A57        1.93389   0.00021   0.00018   0.00000   0.00018   1.93407
   A58        1.90210  -0.00017   0.00067   0.00000   0.00067   1.90278
   A59        1.90600  -0.00006  -0.00036   0.00000  -0.00036   1.90564
   A60        1.92521   0.00024   0.00130   0.00000   0.00130   1.92652
   A61        1.89786  -0.00027  -0.00203   0.00000  -0.00203   1.89583
   A62        1.89836   0.00004   0.00021   0.00000   0.00020   1.89857
   A63        2.09477   0.00035   0.00080   0.00000   0.00080   2.09557
   A64        2.10315  -0.00004   0.00002   0.00000   0.00002   2.10317
   A65        2.08505  -0.00031  -0.00077   0.00000  -0.00077   2.08428
   A66        1.86590   0.00003   0.00048   0.00000   0.00048   1.86637
   A67        1.90797  -0.00024  -0.00131   0.00000  -0.00132   1.90665
   A68        1.92674   0.00041   0.00145   0.00000   0.00145   1.92819
   A69        1.84318   0.00006  -0.00020   0.00000  -0.00018   1.84300
   A70        1.96176  -0.00017  -0.00065   0.00000  -0.00065   1.96111
   A71        1.95428  -0.00012   0.00014   0.00000   0.00013   1.95441
   A72        2.10525   0.00005   0.00139   0.00000   0.00139   2.10664
   A73        2.12229   0.00003  -0.00148   0.00000  -0.00148   2.12081
   A74        2.05380  -0.00008  -0.00003   0.00000  -0.00003   2.05377
   A75        1.93213  -0.00031  -0.00180   0.00000  -0.00180   1.93033
   A76        1.92236   0.00000  -0.00004   0.00000  -0.00004   1.92232
   A77        1.93281   0.00031   0.00149   0.00000   0.00148   1.93429
   A78        1.88728   0.00001  -0.00040   0.00000  -0.00040   1.88688
   A79        1.89533   0.00005   0.00110   0.00000   0.00110   1.89643
   A80        1.89279  -0.00006  -0.00035   0.00000  -0.00035   1.89243
   A81        1.93240   0.00001  -0.00001   0.00000  -0.00001   1.93239
   A82        1.91899   0.00001   0.00031   0.00000   0.00031   1.91930
   A83        1.93192  -0.00003  -0.00020   0.00000  -0.00020   1.93172
   A84        1.89285   0.00000  -0.00015   0.00000  -0.00015   1.89269
   A85        1.89451   0.00001   0.00008   0.00000   0.00008   1.89459
   A86        1.89218   0.00001  -0.00003   0.00000  -0.00003   1.89214
   A87        1.84156   0.00001  -0.00008   0.00000  -0.00006   1.84150
   A88        1.93274  -0.00003  -0.00047   0.00000  -0.00047   1.93227
   A89        1.92116  -0.00002  -0.00121   0.00000  -0.00122   1.91994
   A90        1.93936  -0.00003   0.00097   0.00000   0.00096   1.94032
   A91        1.94024   0.00007   0.00016   0.00000   0.00015   1.94039
   A92        1.88911   0.00001   0.00058   0.00000   0.00058   1.88969
   A93        2.08506   0.00062  -0.00089   0.00000  -0.00089   2.08417
   A94        1.95635  -0.00104  -0.00247   0.00000  -0.00247   1.95388
   A95        2.23988   0.00052   0.00344   0.00000   0.00344   2.24332
   A96        1.89650  -0.00004   0.00027   0.00000   0.00028   1.89677
   A97        1.86277   0.00013   0.00115   0.00000   0.00115   1.86392
   A98        1.87883   0.00001  -0.00057   0.00000  -0.00058   1.87826
   A99        1.94782  -0.00010  -0.00149   0.00000  -0.00149   1.94633
   A100       1.94891  -0.00006  -0.00020   0.00000  -0.00021   1.94870
   A101       1.92539   0.00007   0.00093   0.00000   0.00093   1.92632
   A102       1.90512   0.00004   0.00003   0.00000   0.00004   1.90516
   A103       1.85845  -0.00008  -0.00061   0.00000  -0.00061   1.85784
   A104       1.86699   0.00013   0.00047   0.00000   0.00047   1.86746
   A105       1.96062  -0.00003  -0.00003   0.00000  -0.00003   1.96059
   A106       1.95441  -0.00015  -0.00077   0.00000  -0.00077   1.95364
   A107       1.91336   0.00010   0.00092   0.00000   0.00092   1.91428
   A108       2.09726   0.00011   0.00053   0.00000   0.00053   2.09779
   A109       2.09182  -0.00001  -0.00047   0.00000  -0.00047   2.09135
   A110       2.09410  -0.00010  -0.00007   0.00000  -0.00007   2.09403
   A111       2.09811   0.00011   0.00039   0.00000   0.00039   2.09851
   A112       2.09367   0.00007   0.00040   0.00000   0.00040   2.09406
   A113       2.09140  -0.00017  -0.00079   0.00000  -0.00079   2.09061
   A114       2.12877   0.00005   0.00022   0.00000   0.00022   2.12899
   A115       2.07368  -0.00001   0.00031   0.00000   0.00031   2.07399
   A116       2.08056  -0.00004  -0.00052   0.00000  -0.00052   2.08004
   A117       2.12711   0.00001  -0.00027   0.00000  -0.00027   2.12684
   A118       2.07610   0.00004   0.00050   0.00000   0.00050   2.07661
   A119       2.07980  -0.00005  -0.00027   0.00000  -0.00027   2.07953
   A120       2.09720   0.00009   0.00006   0.00000   0.00006   2.09726
   A121       2.09007   0.00002   0.00053   0.00000   0.00053   2.09059
   A122       2.09592  -0.00011  -0.00059   0.00000  -0.00059   2.09533
   A123       2.09699  -0.00004  -0.00001   0.00000  -0.00001   2.09697
   A124       2.09174  -0.00003  -0.00058   0.00000  -0.00058   2.09116
   A125       2.09445   0.00007   0.00060   0.00000   0.00060   2.09505
   A126       2.09695   0.00010   0.00003   0.00000   0.00003   2.09698
   A127       2.09001   0.00000   0.00018   0.00000   0.00018   2.09019
   A128       2.09622  -0.00011  -0.00021   0.00000  -0.00021   2.09602
   A129       2.09833   0.00008   0.00031   0.00000   0.00031   2.09864
   A130       2.08826   0.00002  -0.00001   0.00000  -0.00001   2.08825
   A131       2.09658  -0.00010  -0.00030   0.00000  -0.00030   2.09629
   A132       2.09176   0.00004  -0.00019   0.00000  -0.00019   2.09157
   A133       2.09595  -0.00006  -0.00043   0.00000  -0.00043   2.09552
   A134       2.09547   0.00002   0.00062   0.00000   0.00062   2.09609
   A135       2.11115   0.00006   0.00011   0.00000   0.00011   2.11125
   A136       2.11042   0.00010   0.00016   0.00000   0.00016   2.11058
   A137       2.06113  -0.00016  -0.00025   0.00000  -0.00025   2.06088
    D1        2.84576  -0.00212  -0.05217   0.00000  -0.05217   2.79359
    D2       -0.31909   0.00022  -0.04641   0.00000  -0.04641  -0.36549
    D3       -1.21524  -0.00076  -0.05594   0.00000  -0.05594  -1.27118
    D4        1.90310   0.00159  -0.05018   0.00000  -0.05018   1.85292
    D5        0.79901  -0.00141  -0.05516   0.00000  -0.05516   0.74385
    D6       -2.36583   0.00094  -0.04940   0.00000  -0.04940  -2.41523
    D7       -0.65515  -0.00067  -0.03399   0.00000  -0.03399  -0.68914
    D8        2.41961  -0.00055  -0.03609   0.00000  -0.03609   2.38352
    D9       -2.87594   0.00285  -0.03159   0.00000  -0.03159  -2.90754
   D10        0.19881   0.00297  -0.03369   0.00000  -0.03369   0.16512
   D11        1.39529  -0.00242  -0.03325   0.00000  -0.03325   1.36204
   D12       -1.81314  -0.00230  -0.03535   0.00000  -0.03535  -1.84849
   D13        1.84083   0.00445   0.05532   0.00000   0.05531   1.89614
   D14       -2.55853   0.00278   0.05915   0.00000   0.05917  -2.49937
   D15       -0.39047   0.00153   0.05845   0.00000   0.05844  -0.33203
   D16       -1.27242  -0.00215   0.08909   0.00000   0.08908  -1.18333
   D17       -3.10393   0.00025   0.08978   0.00000   0.08977  -3.01416
   D18        0.88057  -0.00017   0.07360   0.00000   0.07362   0.95419
   D19        1.23869  -0.00284  -0.04384   0.00000  -0.04384   1.19486
   D20        3.13023  -0.00003  -0.04219   0.00000  -0.04217   3.08806
   D21       -0.84812   0.00037  -0.02735   0.00000  -0.02737  -0.87549
   D22        1.69223  -0.00294  -0.03081   0.00000  -0.03080   1.66143
   D23       -2.47321  -0.00805  -0.02996   0.00000  -0.02996  -2.50317
   D24       -0.35351  -0.00191  -0.03129   0.00000  -0.03130  -0.38481
   D25        2.48826   0.00014  -0.00896   0.00000  -0.00897   2.47929
   D26       -1.80766   0.00011  -0.00959   0.00000  -0.00958  -1.81725
   D27        0.34947   0.00007  -0.00934   0.00000  -0.00934   0.34013
   D28       -0.11747  -0.00071  -0.00414   0.00000  -0.00414  -0.12161
   D29        2.96337   0.00099  -0.00270   0.00000  -0.00270   2.96066
   D30        0.07284  -0.00004  -0.00666   0.00000  -0.00666   0.06618
   D31        2.17565  -0.00010  -0.00763   0.00000  -0.00763   2.16802
   D32       -2.04054   0.00005  -0.00623   0.00000  -0.00624  -2.04678
   D33       -0.09192  -0.00002  -0.00107   0.00000  -0.00107  -0.09298
   D34       -2.21227   0.00004  -0.00070   0.00000  -0.00070  -2.21296
   D35        2.02603  -0.00010  -0.00169   0.00000  -0.00169   2.02434
   D36        0.95326   0.00582   0.01095   0.00000   0.01096   0.96422
   D37        3.07438   0.00567   0.01545   0.00000   0.01545   3.08983
   D38       -1.15355   0.00229   0.01050   0.00000   0.01050  -1.14304
   D39       -2.16593   0.00355   0.00538   0.00000   0.00538  -2.16055
   D40       -0.04481   0.00340   0.00987   0.00000   0.00987  -0.03494
   D41        2.01045   0.00002   0.00492   0.00000   0.00492   2.01537
   D42       -1.79990  -0.00145  -0.01383   0.00000  -0.01382  -1.81372
   D43        0.32602  -0.00130  -0.01216   0.00000  -0.01215   0.31387
   D44        2.35290  -0.00096  -0.01271   0.00000  -0.01270   2.34020
   D45        1.32037   0.00081  -0.00859   0.00000  -0.00860   1.31177
   D46       -2.83690   0.00096  -0.00692   0.00000  -0.00693  -2.84383
   D47       -0.81002   0.00129  -0.00747   0.00000  -0.00748  -0.81749
   D48       -1.46789   0.00061  -0.00334   0.00000  -0.00333  -1.47123
   D49        2.63035   0.00069   0.00007   0.00000   0.00007   2.63043
   D50        0.58631   0.00055   0.00249   0.00000   0.00249   0.58880
   D51        1.20463   0.00034  -0.01832   0.00000  -0.01831   1.18631
   D52       -0.98031   0.00042  -0.01491   0.00000  -0.01491  -0.99522
   D53       -3.02436   0.00028  -0.01248   0.00000  -0.01249  -3.03685
   D54        2.91271  -0.00066  -0.01305   0.00000  -0.01305   2.89966
   D55       -0.29634   0.00122  -0.01166   0.00000  -0.01166  -0.30800
   D56        0.23779  -0.00051   0.00221   0.00000   0.00221   0.23999
   D57       -2.97126   0.00137   0.00359   0.00000   0.00359  -2.96767
   D58        2.96900   0.00003   0.00270   0.00000   0.00270   2.97171
   D59       -0.20701   0.00002   0.00333   0.00000   0.00333  -0.20367
   D60        0.22078  -0.00004  -0.00238   0.00000  -0.00238   0.21840
   D61       -2.95523  -0.00004  -0.00175   0.00000  -0.00175  -2.95698
   D62        1.01014   0.00059   0.01470   0.00000   0.01470   1.02483
   D63       -3.06218   0.00042   0.00938   0.00000   0.00938  -3.05280
   D64       -1.04259   0.00036   0.00704   0.00000   0.00704  -1.03555
   D65       -1.09170  -0.00007   0.01151   0.00000   0.01150  -1.08020
   D66        1.11916  -0.00024   0.00619   0.00000   0.00619   1.12535
   D67        3.13876  -0.00030   0.00385   0.00000   0.00385  -3.14058
   D68        3.07917  -0.00038   0.01089   0.00000   0.01089   3.09006
   D69       -0.99315  -0.00055   0.00557   0.00000   0.00557  -0.98757
   D70        1.02645  -0.00061   0.00323   0.00000   0.00323   1.02968
   D71        1.13165   0.00690   0.00110   0.00000   0.00110   1.13275
   D72       -1.00252   0.00419  -0.00349   0.00000  -0.00349  -1.00601
   D73       -3.03256   0.00702  -0.00166   0.00000  -0.00166  -3.03422
   D74       -3.03705   0.00133   0.01021   0.00000   0.01021  -3.02683
   D75        1.11197  -0.00139   0.00562   0.00000   0.00562   1.11759
   D76       -0.91807   0.00144   0.00745   0.00000   0.00745  -0.91062
   D77       -0.96760   0.00104   0.00864   0.00000   0.00864  -0.95896
   D78       -3.10176  -0.00167   0.00404   0.00000   0.00404  -3.09772
   D79        1.15138   0.00116   0.00587   0.00000   0.00587   1.15725
   D80       -1.32896   0.00005  -0.02203   0.00000  -0.02203  -1.35099
   D81        0.81888   0.00010  -0.02237   0.00000  -0.02237   0.79651
   D82        2.86572  -0.00014  -0.02275   0.00000  -0.02275   2.84298
   D83        2.72214  -0.00015  -0.02137   0.00000  -0.02137   2.70077
   D84       -1.41321  -0.00009  -0.02171   0.00000  -0.02171  -1.43492
   D85        0.63364  -0.00034  -0.02209   0.00000  -0.02209   0.61155
   D86        0.70821   0.00021  -0.02084   0.00000  -0.02084   0.68738
   D87        2.85606   0.00026  -0.02118   0.00000  -0.02118   2.83488
   D88       -1.38029   0.00001  -0.02155   0.00000  -0.02156  -1.40184
   D89        1.38205  -0.00028  -0.00647   0.00000  -0.00647   1.37558
   D90       -2.77964   0.00005  -0.00429   0.00000  -0.00429  -2.78392
   D91       -0.70805  -0.00003  -0.00385   0.00000  -0.00385  -0.71190
   D92       -0.74456  -0.00031  -0.00758   0.00000  -0.00758  -0.75214
   D93        1.37694   0.00002  -0.00540   0.00000  -0.00540   1.37155
   D94       -2.83466  -0.00007  -0.00496   0.00000  -0.00496  -2.83962
   D95       -2.77249  -0.00030  -0.00596   0.00000  -0.00596  -2.77846
   D96       -0.65099   0.00003  -0.00378   0.00000  -0.00378  -0.65477
   D97        1.42060  -0.00006  -0.00335   0.00000  -0.00335   1.41725
   D98       -1.16387   0.00014  -0.00328   0.00000  -0.00328  -1.16716
   D99        2.00026   0.00007  -0.00588   0.00000  -0.00588   1.99438
   D100       2.96416   0.00015  -0.00504   0.00000  -0.00504   2.95913
   D101      -0.15489   0.00008  -0.00764   0.00000  -0.00764  -0.16253
   D102       0.91582  -0.00016  -0.00311   0.00000  -0.00311   0.91271
   D103      -2.20323  -0.00023  -0.00571   0.00000  -0.00571  -2.20894
   D104      -1.05395  -0.00003  -0.01418   0.00000  -0.01418  -1.06813
   D105      -3.14029   0.00016  -0.01252   0.00000  -0.01252   3.13038
   D106       1.04926   0.00004  -0.01300   0.00000  -0.01300   1.03626
   D107       3.12137  -0.00011  -0.01601   0.00000  -0.01601   3.10536
   D108       1.03503   0.00007  -0.01435   0.00000  -0.01435   1.02069
   D109      -1.05860  -0.00004  -0.01483   0.00000  -0.01483  -1.07343
   D110       1.04101  -0.00014  -0.01579   0.00000  -0.01579   1.02522
   D111      -1.04533   0.00004  -0.01413   0.00000  -0.01413  -1.05946
   D112      -3.13896  -0.00007  -0.01461   0.00000  -0.01461   3.12961
   D113       1.08678  -0.00016  -0.00182   0.00000  -0.00182   1.08496
   D114      -3.10514  -0.00015  -0.00182   0.00000  -0.00182  -3.10695
   D115      -1.01500  -0.00015  -0.00178   0.00000  -0.00178  -1.01679
   D116      -3.06964   0.00015  -0.00033   0.00000  -0.00033  -3.06997
   D117      -0.97837   0.00016  -0.00032   0.00000  -0.00032  -0.97869
   D118       1.11177   0.00016  -0.00029   0.00000  -0.00029   1.11148
   D119      -0.98958  -0.00001  -0.00190   0.00000  -0.00190  -0.99148
   D120       1.10169   0.00000  -0.00189   0.00000  -0.00189   1.09979
   D121      -3.09136   0.00000  -0.00186   0.00000  -0.00186  -3.09322
   D122      -3.12153  -0.00007  -0.00151   0.00000  -0.00151  -3.12304
   D123       0.02409   0.00001   0.00077   0.00000   0.00077   0.02486
   D124      -0.00224   0.00001   0.00107   0.00000   0.00107  -0.00117
   D125      -3.13980   0.00008   0.00335   0.00000   0.00335  -3.13645
   D126       3.12074   0.00006   0.00154   0.00000   0.00154   3.12227
   D127      -0.02499   0.00007   0.00183   0.00000   0.00183  -0.02316
   D128       0.00156  -0.00002  -0.00107   0.00000  -0.00107   0.00049
   D129       3.13902  -0.00001  -0.00077   0.00000  -0.00077   3.13824
   D130       2.00275  -0.00030  -0.01305   0.00000  -0.01305   1.98970
   D131      -0.09732  -0.00026  -0.01391   0.00000  -0.01391  -0.11123
   D132      -2.18555  -0.00023  -0.01355   0.00000  -0.01355  -2.19910
   D133      -0.02801  -0.00008  -0.01168   0.00000  -0.01168  -0.03969
   D134      -2.12808  -0.00003  -0.01253   0.00000  -0.01254  -2.14061
   D135       2.06687   0.00000  -0.01218   0.00000  -0.01218   2.05470
   D136      -2.16369   0.00013  -0.01133   0.00000  -0.01133  -2.17502
   D137       2.01943   0.00017  -0.01219   0.00000  -0.01219   2.00724
   D138      -0.06880   0.00020  -0.01183   0.00000  -0.01183  -0.08063
   D139      -2.02680   0.00011   0.01164   0.00000   0.01164  -2.01515
   D140       2.20704   0.00003   0.01094   0.00000   0.01094   2.21797
   D141       0.04293   0.00006   0.01099   0.00000   0.01099   0.05392
   D142      -0.02486   0.00007   0.01149   0.00000   0.01149  -0.01338
   D143      -2.07421  -0.00001   0.01078   0.00000   0.01078  -2.06343
   D144       2.04487   0.00002   0.01083   0.00000   0.01083   2.05570
   D145       2.11560  -0.00017   0.01064   0.00000   0.01064   2.12624
   D146       0.06625  -0.00025   0.00993   0.00000   0.00993   0.07619
   D147      -2.09785  -0.00022   0.00998   0.00000   0.00998  -2.08787
   D148       3.09681   0.00008  -0.00179   0.00000  -0.00179   3.09503
   D149      -0.02417   0.00003  -0.00269   0.00000  -0.00269  -0.02686
   D150       0.01950  -0.00004   0.00029   0.00000   0.00029   0.01979
   D151      -3.10149  -0.00009  -0.00061   0.00000  -0.00061  -3.10210
   D152      -3.10054  -0.00003   0.00274   0.00000   0.00274  -3.09779
   D153       0.02080  -0.00005   0.00099   0.00000   0.00099   0.02180
   D154      -0.02389   0.00010   0.00076   0.00000   0.00076  -0.02313
   D155       3.09745   0.00008  -0.00099   0.00000  -0.00099   3.09646
   D156       0.07221   0.00006   0.00824   0.00000   0.00824   0.08045
   D157       2.12936  -0.00003   0.00749   0.00000   0.00749   2.13685
   D158      -1.99174  -0.00004   0.00810   0.00000   0.00810  -1.98364
   D159       2.16793   0.00001   0.00815   0.00000   0.00816   2.17608
   D160      -2.05811  -0.00008   0.00741   0.00000   0.00741  -2.05070
   D161       0.10398  -0.00009   0.00802   0.00000   0.00802   0.11199
   D162      -2.01007   0.00005   0.00965   0.00000   0.00965  -2.00042
   D163       0.04708  -0.00005   0.00891   0.00000   0.00890   0.05598
   D164       2.20916  -0.00005   0.00951   0.00000   0.00951   2.21868
   D165       0.00157   0.00002  -0.00033   0.00000  -0.00033   0.00123
   D166      -3.13782   0.00005   0.00052   0.00000   0.00052  -3.13730
   D167       3.13913  -0.00006  -0.00262   0.00000  -0.00262   3.13651
   D168      -0.00026  -0.00002  -0.00176   0.00000  -0.00176  -0.00202
   D169      -0.00020   0.00001   0.00032   0.00000   0.00032   0.00012
   D170       3.13865   0.00000   0.00021   0.00000   0.00021   3.13886
   D171      -3.13767   0.00000   0.00003   0.00000   0.00003  -3.13764
   D172       0.00118  -0.00001  -0.00009   0.00000  -0.00009   0.00109
   D173      -0.00026  -0.00001  -0.00100   0.00000  -0.00100  -0.00126
   D174      -3.13740  -0.00003  -0.00132   0.00000  -0.00132  -3.13871
   D175       3.12065   0.00004  -0.00009   0.00000  -0.00009   3.12056
   D176      -0.01649   0.00002  -0.00041   0.00000  -0.00040  -0.01690
   D177       0.00895  -0.00010  -0.00107   0.00000  -0.00107   0.00788
   D178      -3.13807  -0.00005  -0.00093   0.00000  -0.00093  -3.13900
   D179      -3.11235  -0.00008   0.00067   0.00000   0.00067  -3.11167
   D180       0.02382  -0.00003   0.00081   0.00000   0.00081   0.02463
   D181      -0.00020  -0.00002  -0.00042   0.00000  -0.00042  -0.00061
   D182      -3.14065   0.00002   0.00038   0.00000   0.00038  -3.14027
   D183       3.13918  -0.00006  -0.00127   0.00000  -0.00127   3.13791
   D184      -0.00127  -0.00001  -0.00048   0.00000  -0.00048  -0.00175
   D185      -0.00048   0.00001   0.00042   0.00000   0.00042  -0.00006
   D186       3.13996  -0.00004  -0.00037   0.00000  -0.00037   3.13959
   D187      -3.13933   0.00002   0.00054   0.00000   0.00054  -3.13879
   D188       0.00111  -0.00003  -0.00025   0.00000  -0.00025   0.00086
   D189       3.09312   0.00000   0.00130   0.00000   0.00130   3.09442
   D190      -0.01501   0.00000   0.00068   0.00000   0.00068  -0.01432
   D191      -0.05294   0.00002   0.00162   0.00000   0.00162  -0.05132
   D192       3.12212   0.00003   0.00100   0.00000   0.00100   3.12312
   D193      -3.09739   0.00005  -0.00029   0.00000  -0.00029  -3.09768
   D194       0.01075   0.00005   0.00033   0.00000   0.00033   0.01108
   D195       0.04965  -0.00001  -0.00043   0.00000  -0.00043   0.04923
   D196      -3.12539  -0.00001   0.00019   0.00000   0.00019  -3.12520
         Item               Value     Threshold  Converged?
 Maximum Force            0.018110     0.000450     NO 
 RMS     Force            0.001768     0.000300     NO 
 Maximum Displacement     0.494811     0.001800     NO 
 RMS     Displacement     0.079739     0.001200     NO 
 Predicted change in Energy=-4.120140D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.240360   -1.717498   -0.163095
      2         15           0        0.206566   -1.368711    2.663969
      3          8           0        0.346578   -1.223584    1.051452
      4          8           0        3.818015   -0.131878   -0.839300
      5          8           0        7.093665    0.128371   -1.575704
      6          8           0       -4.130973   -2.676493   -0.689085
      7          8           0       -2.987936   -1.820290    1.229673
      8          8           0       -0.653575   -2.674517    2.881950
      9          8           0        1.684674   -1.799880    3.033944
     10          8           0        3.150652    0.307177    1.283102
     11          8           0       -0.290506   -0.121884    3.227971
     12          7           0       -1.811147   -1.787183   -0.957755
     13          7           0        1.755354    0.816242   -0.555917
     14          7           0       -5.333546    3.649154   -1.309633
     15          6           0       -0.356735   -0.198793    0.398197
     16          6           0        0.551873    1.058735    0.203927
     17          6           0       -0.848247   -0.722560   -0.975108
     18          6           0       -1.443562   -2.981393   -1.683526
     19          6           0       -0.287444    2.204493   -0.398523
     20          6           0       -0.395679   -3.879851   -1.003577
     21          6           0        0.280149    3.539276   -0.065529
     22          6           0        5.119803   -0.455534   -0.323005
     23          6           0       -3.801595   -0.186065   -0.490765
     24          6           0       -1.030766   -4.718746    0.082829
     25          6           0        0.245512   -4.768146   -2.048760
     26          6           0        5.603488   -1.698518   -1.078631
     27          6           0        2.881566    0.322233    0.068578
     28          6           0        6.104884    0.663614   -0.695253
     29          6           0        6.804175   -1.237135   -1.895706
     30          6           0        0.279353    3.991373    1.260452
     31          6           0        0.796274    4.362547   -1.071926
     32          6           0       -4.392912    0.111052   -1.729204
     33          6           0       -3.777379    0.828736    0.481132
     34          6           0        0.790009    5.249948    1.572111
     35          6           0        1.305757    5.621743   -0.756647
     36          6           0       -4.916480    1.358390   -2.009609
     37          6           0       -4.287923    2.087990    0.233218
     38          6           0        1.303612    6.067328    0.564633
     39          6           0       -4.868983    2.389968   -1.030588
     40          1           0       -1.225132    0.118931    1.050113
     41          1           0        0.878238    1.391487    1.240174
     42          1           0        0.060323   -1.062931   -1.550567
     43          1           0       -1.306859    0.154925   -1.519624
     44          1           0       -2.377486   -3.593480   -1.858922
     45          1           0       -1.048347   -2.675767   -2.696220
     46          1           0       -0.375352    2.093226   -1.511754
     47          1           0       -1.327023    2.134409    0.027872
     48          1           0        0.402210   -3.232143   -0.538490
     49          1           0        1.648562    0.603066   -1.523375
     50          1           0        5.072249   -0.621451    0.785153
     51          1           0       -1.472852   -4.066094    0.876119
     52          1           0       -0.263170   -5.374432    0.560605
     53          1           0       -1.837279   -5.367284   -0.336697
     54          1           0        0.779703   -4.155253   -2.814213
     55          1           0        0.984138   -5.452968   -1.566152
     56          1           0       -0.525746   -5.388947   -2.565679
     57          1           0        4.794999   -2.099174   -1.739543
     58          1           0        5.891809   -2.498140   -0.353934
     59          1           0        6.647867    1.049044    0.205008
     60          1           0        5.592729    1.503842   -1.231194
     61          1           0        7.730324   -1.821672   -1.658908
     62          1           0        6.602339   -1.279769   -2.996981
     63          1           0       -0.121105    3.346436    2.059132
     64          1           0        0.804347    4.015545   -2.115717
     65          1           0       -4.456347   -0.684382   -2.494106
     66          1           0       -3.355327    0.604872    1.480267
     67          1           0        0.789741    5.596518    2.616162
     68          1           0        1.712209    6.262262   -1.553001
     69          1           0       -5.373960    1.550385   -2.991377
     70          1           0       -4.247820    2.856349    1.020186
     71          1           0        1.707298    7.059655    0.812568
     72          1           0       -1.574269   -2.634150    2.599668
     73          1           0        2.358524   -1.126113    2.911669
     74          1           0       -5.422786    4.302886   -0.571947
     75          1           0       -5.871359    3.793161   -2.127525
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0951226      0.0672017      0.0494155
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2735.7890028438 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.689933487332     A.U. after   14 cycles
             Convg  =    0.5474D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000240670    0.000026402    0.000148753
      2       15          -0.001272006   -0.002504345   -0.001147293
      3        8          -0.001145094    0.000633027    0.000440102
      4        8           0.000145457    0.000341859   -0.000306927
      5        8           0.000347187    0.000356127    0.000116891
      6        8           0.000147377    0.000124729   -0.000001302
      7        8           0.001088740    0.000794421    0.000873531
      8        8           0.000838379    0.000126270   -0.001520007
      9        8          -0.000425377    0.000098563    0.001383208
     10        8           0.001074306    0.001629739    0.002225957
     11        8           0.000241910    0.000241867   -0.000026504
     12        7           0.000003003    0.000635000   -0.000353151
     13        7           0.001139444    0.000561609   -0.002151702
     14        7           0.000156443   -0.000538150    0.000025233
     15        6           0.001474764    0.000255511    0.000028878
     16        6           0.000053448   -0.002070691    0.000017451
     17        6          -0.001164351    0.000199850    0.000535379
     18        6           0.000182658   -0.000136575   -0.000367438
     19        6          -0.000105674    0.000542205    0.000356831
     20        6          -0.000097233   -0.000563485    0.000042046
     21        6           0.000141467    0.000103279   -0.000023489
     22        6          -0.000804158    0.000542635   -0.000672769
     23        6           0.000471755   -0.000412658    0.000352264
     24        6          -0.000132400    0.000341935    0.000505556
     25        6          -0.000085694    0.000090231   -0.000293040
     26        6          -0.000420502   -0.000525855   -0.000234059
     27        6          -0.001450080   -0.002088497   -0.000574536
     28        6           0.000458012    0.000300671   -0.000040661
     29        6           0.000105151   -0.000155825    0.000442142
     30        6          -0.000124398   -0.000076212    0.000177830
     31        6          -0.000090927   -0.000036861    0.000043944
     32        6          -0.000002234   -0.000256516   -0.000097033
     33        6           0.000059786    0.000014476   -0.000196323
     34        6           0.000100447    0.000077008   -0.000133885
     35        6          -0.000049813   -0.000031447    0.000109163
     36        6          -0.000030104    0.000303653   -0.000033696
     37        6           0.000172053   -0.000075206   -0.000151947
     38        6           0.000166416    0.000086182   -0.000108679
     39        6          -0.000267681    0.000563013    0.000163194
     40        1           0.000470158    0.000329837   -0.000175475
     41        1          -0.000100864    0.000025030    0.000456569
     42        1           0.000073657   -0.000247117    0.000405418
     43        1          -0.000474476   -0.000516906    0.000121401
     44        1           0.000247473   -0.000020054   -0.000198076
     45        1          -0.000083205    0.000211833   -0.000039858
     46        1          -0.000042592    0.000355503   -0.000244822
     47        1          -0.000122683    0.000379073    0.000079140
     48        1           0.000051566   -0.000088946   -0.000053515
     49        1          -0.000359300   -0.000227406    0.000668224
     50        1          -0.000379546    0.000165920   -0.000240138
     51        1           0.000109280    0.000008732   -0.000098458
     52        1          -0.000042686   -0.000007938    0.000082480
     53        1           0.000182892    0.000096506    0.000039133
     54        1           0.000039747    0.000007772    0.000046738
     55        1           0.000053224   -0.000077243    0.000001180
     56        1          -0.000050418   -0.000039672    0.000030621
     57        1          -0.000247659    0.000018146    0.000106356
     58        1           0.000040195    0.000054997   -0.000054395
     59        1           0.000054531   -0.000078818    0.000052352
     60        1          -0.000099013    0.000251105    0.000042837
     61        1           0.000130309   -0.000181281    0.000045260
     62        1           0.000066784    0.000079777   -0.000036306
     63        1          -0.000061390   -0.000106674   -0.000067603
     64        1          -0.000002181   -0.000041137   -0.000008319
     65        1          -0.000066202   -0.000065612    0.000020045
     66        1          -0.000314569    0.000094328    0.000027196
     67        1          -0.000028698    0.000017579   -0.000002507
     68        1          -0.000000089    0.000012110    0.000024810
     69        1          -0.000003711   -0.000019141    0.000034615
     70        1           0.000038277    0.000027631   -0.000072181
     71        1          -0.000031574    0.000007341   -0.000014355
     72        1          -0.000276695    0.000145224    0.000895611
     73        1           0.000613894    0.000055896   -0.001392097
     74        1          -0.000042455   -0.000067482    0.000013666
     75        1          -0.000001785   -0.000076851   -0.000049461
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002504345 RMS     0.000525293

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002654966 RMS     0.000523264
 Search for a local minimum.
 Step number  30 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   26   27   29   28   30
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00110   0.00131   0.00244   0.00365   0.00378
     Eigenvalues ---    0.00398   0.00510   0.00594   0.00643   0.00775
     Eigenvalues ---    0.00863   0.00869   0.00994   0.01292   0.01398
     Eigenvalues ---    0.01431   0.01554   0.01559   0.01609   0.01711
     Eigenvalues ---    0.01881   0.01975   0.02036   0.02126   0.02147
     Eigenvalues ---    0.02154   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02158   0.02160   0.02169   0.02184   0.02245
     Eigenvalues ---    0.02680   0.02968   0.03200   0.03482   0.03649
     Eigenvalues ---    0.03846   0.04097   0.04140   0.04335   0.04554
     Eigenvalues ---    0.04696   0.04821   0.04881   0.05064   0.05169
     Eigenvalues ---    0.05329   0.05383   0.05415   0.05566   0.05585
     Eigenvalues ---    0.05592   0.05675   0.05683   0.05756   0.05827
     Eigenvalues ---    0.05917   0.06168   0.06502   0.06628   0.06925
     Eigenvalues ---    0.07257   0.07301   0.08522   0.08652   0.09277
     Eigenvalues ---    0.09795   0.09981   0.10309   0.10684   0.10951
     Eigenvalues ---    0.11095   0.11555   0.11654   0.11875   0.12770
     Eigenvalues ---    0.13370   0.13528   0.13836   0.14200   0.15015
     Eigenvalues ---    0.15265   0.15765   0.15894   0.15955   0.15990
     Eigenvalues ---    0.15995   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16016   0.16032   0.16039   0.16097   0.16168
     Eigenvalues ---    0.16212   0.16613   0.16913   0.17713   0.18089
     Eigenvalues ---    0.19307   0.20254   0.20620   0.21045   0.21588
     Eigenvalues ---    0.21993   0.21999   0.22000   0.22055   0.22293
     Eigenvalues ---    0.22714   0.22920   0.23423   0.23532   0.23926
     Eigenvalues ---    0.24677   0.24789   0.24960   0.24985   0.25073
     Eigenvalues ---    0.25258   0.26531   0.27770   0.28838   0.29147
     Eigenvalues ---    0.29236   0.29490   0.29612   0.30216   0.30556
     Eigenvalues ---    0.30924   0.31561   0.31876   0.33017   0.33706
     Eigenvalues ---    0.33818   0.33905   0.34048   0.34075   0.34101
     Eigenvalues ---    0.34128   0.34156   0.34186   0.34204   0.34214
     Eigenvalues ---    0.34225   0.34231   0.34243   0.34259   0.34374
     Eigenvalues ---    0.34381   0.34395   0.34453   0.34537   0.34720
     Eigenvalues ---    0.34813   0.35079   0.35161   0.35177   0.35195
     Eigenvalues ---    0.35217   0.35252   0.35259   0.35273   0.35278
     Eigenvalues ---    0.35768   0.36172   0.37794   0.38590   0.39229
     Eigenvalues ---    0.40564   0.42078   0.42130   0.42363   0.43701
     Eigenvalues ---    0.44234   0.45085   0.45487   0.45752   0.46014
     Eigenvalues ---    0.46395   0.46450   0.46459   0.46472   0.46478
     Eigenvalues ---    0.46516   0.46648   0.47166   0.47717   0.48666
     Eigenvalues ---    0.49428   0.50755   0.51015   0.51302   0.54863
     Eigenvalues ---    0.60110   0.66695   0.70660   0.75483   0.84056
     Eigenvalues ---    0.90906   0.93996   0.97795   1.375781000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-8.86618030D-04 EMin= 1.10024870D-03
 Quartic linear search produced a step of  0.00322.
 Iteration  1 RMS(Cart)=  0.09619392 RMS(Int)=  0.00186958
 Iteration  2 RMS(Cart)=  0.00368812 RMS(Int)=  0.00002994
 Iteration  3 RMS(Cart)=  0.00001833 RMS(Int)=  0.00002673
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002673
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66547   0.00018   0.00000   0.00077   0.00077   2.66624
    R2        2.68187   0.00064   0.00000  -0.00144  -0.00144   2.68043
    R3        3.09303   0.00149   0.00000   0.00211   0.00211   3.09514
    R4        3.14379   0.00053   0.00000  -0.00113  -0.00113   3.14266
    R5        3.07095  -0.00218   0.00000   0.00361   0.00361   3.07456
    R6        2.98343   0.00049   0.00000  -0.00329  -0.00329   2.98013
    R7        2.99245  -0.00008   0.00000  -0.00106  -0.00105   2.99140
    R8        2.75133  -0.00021   0.00000  -0.00020  -0.00021   2.75112
    R9        2.65343  -0.00086   0.00001  -0.00084  -0.00083   2.65259
   R10        2.71619   0.00100   0.00000   0.00116   0.00116   2.71735
   R11        2.60987   0.00131   0.00000   0.00048   0.00048   2.61035
   R12        2.69865  -0.00023   0.00000  -0.00092  -0.00092   2.69773
   R13        2.70621  -0.00046   0.00000  -0.00166  -0.00165   2.70456
   R14        1.82140  -0.00036   0.00000  -0.00015  -0.00015   1.82124
   R15        1.81550  -0.00027   0.00000   0.00132   0.00132   1.81682
   R16        2.35094   0.00195   0.00000   0.00211   0.00210   2.35305
   R17        2.71286   0.00180   0.00000  -0.00010  -0.00010   2.71276
   R18        2.73064   0.00009   0.00000   0.00038   0.00038   2.73102
   R19        2.72837   0.00083  -0.00001   0.00238   0.00237   2.73074
   R20        2.60645   0.00136   0.00000  -0.00091  -0.00090   2.60554
   R21        1.88293  -0.00075   0.00000  -0.00118  -0.00119   1.88175
   R22        2.59054   0.00069   0.00000  -0.00050  -0.00050   2.59004
   R23        1.87027   0.00006   0.00000  -0.00027  -0.00027   1.87000
   R24        1.86971   0.00006   0.00000  -0.00030  -0.00030   1.86941
   R25        2.95468   0.00017  -0.00001  -0.00200  -0.00201   2.95267
   R26        2.92870  -0.00119  -0.00001  -0.00447  -0.00448   2.92422
   R27        2.13803   0.00001   0.00000   0.00048   0.00049   2.13851
   R28        2.91543  -0.00129   0.00000  -0.00226  -0.00226   2.91317
   R29        2.14719   0.00044   0.00000   0.00030   0.00030   2.14748
   R30        2.13171  -0.00043   0.00000   0.00157   0.00157   2.13328
   R31        2.13531   0.00031   0.00000  -0.00154  -0.00154   2.13377
   R32        2.90773  -0.00014   0.00000  -0.00365  -0.00365   2.90408
   R33        2.13600   0.00023   0.00000   0.00051   0.00051   2.13651
   R34        2.13393  -0.00002   0.00000  -0.00049  -0.00048   2.13344
   R35        2.81226  -0.00002   0.00000   0.00039   0.00039   2.81265
   R36        2.12070   0.00018   0.00000  -0.00329  -0.00329   2.11741
   R37        2.12747  -0.00008   0.00000  -0.00204  -0.00204   2.12543
   R38        2.85802   0.00068   0.00000   0.00083   0.00083   2.85886
   R39        2.86130   0.00018   0.00000   0.00092   0.00092   2.86221
   R40        2.13167  -0.00003   0.00000  -0.00060  -0.00060   2.13107
   R41        2.64738   0.00007   0.00000   0.00010   0.00010   2.64749
   R42        2.64359   0.00007   0.00000  -0.00060  -0.00060   2.64299
   R43        2.89685  -0.00035   0.00000  -0.00266  -0.00267   2.89418
   R44        2.90394  -0.00073   0.00000  -0.00205  -0.00206   2.90189
   R45        2.11936  -0.00013   0.00001   0.00281   0.00282   2.12218
   R46        2.65348   0.00008   0.00000   0.00098   0.00099   2.65446
   R47        2.65571  -0.00013   0.00000  -0.00078  -0.00078   2.65494
   R48        2.11337  -0.00008   0.00000  -0.00011  -0.00011   2.11326
   R49        2.11058   0.00003   0.00000   0.00114   0.00114   2.11172
   R50        2.11030   0.00019   0.00000   0.00085   0.00085   2.11115
   R51        2.11017  -0.00006   0.00000   0.00035   0.00035   2.11052
   R52        2.11063  -0.00009   0.00000   0.00069   0.00070   2.11133
   R53        2.11061  -0.00007   0.00000   0.00036   0.00036   2.11097
   R54        2.87967  -0.00065   0.00000  -0.00083  -0.00083   2.87884
   R55        2.11361  -0.00027   0.00000   0.00174   0.00175   2.11536
   R56        2.11084   0.00001   0.00000  -0.00132  -0.00132   2.10952
   R57        2.11603   0.00000   0.00000  -0.00050  -0.00050   2.11553
   R58        2.11744  -0.00027   0.00000   0.00083   0.00083   2.11827
   R59        2.11743  -0.00022   0.00000   0.00056   0.00056   2.11799
   R60        2.11730   0.00004   0.00000  -0.00084  -0.00084   2.11646
   R61        2.63338  -0.00019   0.00000   0.00018   0.00018   2.63356
   R62        2.08230  -0.00013   0.00000   0.00010   0.00010   2.08240
   R63        2.63517  -0.00006   0.00000  -0.00006  -0.00006   2.63510
   R64        2.07868   0.00000   0.00000  -0.00002  -0.00002   2.07865
   R65        2.61070  -0.00019   0.00000  -0.00081  -0.00081   2.60989
   R66        2.08882  -0.00008   0.00000   0.00023   0.00023   2.08905
   R67        2.61017   0.00008   0.00000   0.00007   0.00007   2.61024
   R68        2.09284   0.00021   0.00000   0.00028   0.00028   2.09311
   R69        2.63677  -0.00009   0.00000  -0.00044  -0.00044   2.63633
   R70        2.07883   0.00000   0.00000   0.00000   0.00000   2.07883
   R71        2.63502  -0.00022   0.00000  -0.00017  -0.00017   2.63485
   R72        2.07840  -0.00002   0.00000   0.00021   0.00021   2.07861
   R73        2.68905   0.00004   0.00000   0.00012   0.00012   2.68917
   R74        2.07871  -0.00002   0.00000  -0.00017  -0.00017   2.07854
   R75        2.68981  -0.00019   0.00000  -0.00016  -0.00016   2.68965
   R76        2.07982  -0.00008   0.00000  -0.00001  -0.00001   2.07981
   R77        2.07796   0.00001   0.00000   0.00020   0.00020   2.07817
    A1        2.01421  -0.00075   0.00001   0.00138   0.00139   2.01560
    A2        1.91915  -0.00027   0.00000  -0.00125  -0.00125   1.91790
    A3        1.91709   0.00021  -0.00001  -0.00051  -0.00053   1.91656
    A4        1.89449   0.00117   0.00000   0.00273   0.00273   1.89722
    A5        1.89650   0.00007   0.00000   0.00043   0.00043   1.89693
    A6        1.81125  -0.00040   0.00000  -0.00322  -0.00323   1.80803
    A7        1.83155  -0.00005   0.00000   0.00234   0.00231   1.83386
    A8        1.74744  -0.00095   0.00001  -0.00601  -0.00601   1.74143
    A9        1.91487   0.00030   0.00004   0.00080   0.00083   1.91569
   A10        1.82459   0.00020  -0.00001  -0.00917  -0.00918   1.81541
   A11        2.05875  -0.00003  -0.00001   0.00460   0.00458   2.06334
   A12        2.05031   0.00034  -0.00002   0.00563   0.00562   2.05593
   A13        2.07563  -0.00167   0.00000  -0.00441  -0.00442   2.07122
   A14        2.03982   0.00230  -0.00001   0.00302   0.00301   2.04283
   A15        1.93391   0.00003   0.00000  -0.00038  -0.00039   1.93352
   A16        2.03237   0.00041   0.00001   0.00628   0.00629   2.03866
   A17        2.01974  -0.00070   0.00001   0.00812   0.00813   2.02786
   A18        2.16516   0.00186   0.00001   0.01396   0.01390   2.17906
   A19        2.09575  -0.00094  -0.00001  -0.01263  -0.01270   2.08305
   A20        2.02216  -0.00093   0.00000  -0.00165  -0.00172   2.02044
   A21        2.09727  -0.00260  -0.00002  -0.00348  -0.00370   2.09357
   A22        2.04608   0.00150   0.00002   0.01154   0.01135   2.05743
   A23        2.03812   0.00079   0.00002   0.00822   0.00801   2.04613
   A24        2.07780   0.00003   0.00000   0.00095   0.00094   2.07874
   A25        2.07850   0.00005   0.00000   0.00108   0.00107   2.07957
   A26        2.06122  -0.00005   0.00000   0.00071   0.00070   2.06192
   A27        1.93234  -0.00265  -0.00002  -0.00780  -0.00783   1.92451
   A28        1.90123   0.00120   0.00000   0.00617   0.00618   1.90742
   A29        1.89794   0.00062   0.00002   0.00377   0.00379   1.90173
   A30        1.92411   0.00097   0.00001   0.00323   0.00324   1.92736
   A31        1.86687   0.00047   0.00000   0.00064   0.00064   1.86751
   A32        1.94128  -0.00069  -0.00001  -0.00630  -0.00631   1.93498
   A33        1.99841  -0.00084  -0.00001  -0.00110  -0.00111   1.99730
   A34        1.95271   0.00091   0.00001   0.00372   0.00373   1.95645
   A35        1.86474  -0.00018  -0.00001  -0.00067  -0.00068   1.86406
   A36        1.90676   0.00032   0.00000  -0.00041  -0.00040   1.90636
   A37        1.86412  -0.00027   0.00000  -0.00140  -0.00141   1.86271
   A38        1.87015   0.00006   0.00000  -0.00037  -0.00037   1.86978
   A39        2.04052   0.00248  -0.00001   0.00171   0.00170   2.04222
   A40        1.89931  -0.00064   0.00000  -0.00017  -0.00017   1.89913
   A41        1.88545  -0.00022   0.00001   0.00177   0.00178   1.88724
   A42        1.87399  -0.00079   0.00000  -0.00147  -0.00147   1.87253
   A43        1.86846  -0.00122   0.00000  -0.00461  -0.00462   1.86384
   A44        1.89166   0.00030   0.00001   0.00293   0.00293   1.89459
   A45        2.01957  -0.00104   0.00001  -0.00182  -0.00181   2.01775
   A46        1.89156   0.00031   0.00000   0.00011   0.00011   1.89167
   A47        1.89208   0.00047  -0.00001  -0.00164  -0.00164   1.89044
   A48        1.89132   0.00042   0.00000   0.00114   0.00113   1.89245
   A49        1.89229   0.00006   0.00000   0.00064   0.00064   1.89293
   A50        1.87190  -0.00018   0.00000   0.00185   0.00185   1.87375
   A51        1.95114   0.00030   0.00000   0.00171   0.00171   1.95285
   A52        1.93515  -0.00035  -0.00001  -0.00483  -0.00483   1.93032
   A53        1.88413  -0.00038   0.00000  -0.00119  -0.00119   1.88294
   A54        1.91853   0.00009   0.00000   0.00274   0.00275   1.92128
   A55        1.89998   0.00015   0.00000  -0.00052  -0.00052   1.89946
   A56        1.87256   0.00018   0.00000   0.00210   0.00210   1.87465
   A57        1.93407   0.00021   0.00000   0.00087   0.00087   1.93494
   A58        1.90278  -0.00012   0.00000  -0.00023  -0.00024   1.90254
   A59        1.90564  -0.00011   0.00000  -0.00224  -0.00224   1.90340
   A60        1.92652   0.00004   0.00000  -0.00002  -0.00003   1.92649
   A61        1.89583  -0.00006   0.00001   0.00115   0.00115   1.89699
   A62        1.89857   0.00005   0.00000   0.00045   0.00045   1.89901
   A63        2.09557   0.00012   0.00000  -0.00059  -0.00059   2.09498
   A64        2.10317  -0.00003   0.00000  -0.00048  -0.00048   2.10269
   A65        2.08428  -0.00010   0.00000   0.00099   0.00099   2.08527
   A66        1.86637   0.00004   0.00000  -0.00040  -0.00040   1.86598
   A67        1.90665  -0.00017   0.00000  -0.00126  -0.00125   1.90540
   A68        1.92819   0.00024   0.00000   0.00314   0.00313   1.93132
   A69        1.84300   0.00003   0.00000   0.00030   0.00027   1.84327
   A70        1.96111  -0.00008   0.00000  -0.00094  -0.00093   1.96017
   A71        1.95441  -0.00008   0.00000  -0.00098  -0.00097   1.95344
   A72        2.10664   0.00014   0.00000  -0.00254  -0.00255   2.10409
   A73        2.12081  -0.00007   0.00000   0.00213   0.00213   2.12294
   A74        2.05377  -0.00006   0.00000   0.00064   0.00064   2.05441
   A75        1.93033  -0.00004   0.00000   0.00083   0.00084   1.93117
   A76        1.92232   0.00004   0.00000   0.00069   0.00069   1.92301
   A77        1.93429   0.00013   0.00000  -0.00084  -0.00084   1.93345
   A78        1.88688   0.00000   0.00000  -0.00086  -0.00086   1.88602
   A79        1.89643  -0.00009   0.00000  -0.00094  -0.00094   1.89549
   A80        1.89243  -0.00004   0.00000   0.00109   0.00109   1.89353
   A81        1.93239  -0.00003   0.00000  -0.00011  -0.00011   1.93227
   A82        1.91930  -0.00001   0.00000   0.00013   0.00013   1.91943
   A83        1.93172  -0.00002   0.00000   0.00036   0.00036   1.93208
   A84        1.89269   0.00003   0.00000   0.00006   0.00006   1.89275
   A85        1.89459   0.00001   0.00000  -0.00042  -0.00042   1.89417
   A86        1.89214   0.00002   0.00000  -0.00003  -0.00003   1.89212
   A87        1.84150   0.00004   0.00000   0.00028   0.00025   1.84175
   A88        1.93227   0.00002   0.00000   0.00081   0.00082   1.93309
   A89        1.91994   0.00001   0.00000   0.00242   0.00243   1.92237
   A90        1.94032  -0.00005   0.00000  -0.00230  -0.00229   1.93803
   A91        1.94039   0.00000   0.00000  -0.00021  -0.00020   1.94019
   A92        1.88969  -0.00002   0.00000  -0.00091  -0.00091   1.88878
   A93        2.08417   0.00094   0.00000   0.00430   0.00422   2.08839
   A94        1.95388   0.00012   0.00001   0.00400   0.00393   1.95781
   A95        2.24332  -0.00096  -0.00001  -0.00696  -0.00705   2.23627
   A96        1.89677  -0.00006   0.00000   0.00004   0.00002   1.89679
   A97        1.86392   0.00006   0.00000  -0.00117  -0.00117   1.86275
   A98        1.87826   0.00001   0.00000  -0.00028  -0.00027   1.87799
   A99        1.94633   0.00000   0.00000   0.00230   0.00231   1.94864
   A100       1.94870   0.00002   0.00000   0.00040   0.00041   1.94911
   A101       1.92632  -0.00003   0.00000  -0.00144  -0.00144   1.92487
   A102       1.90516  -0.00004   0.00000   0.00004   0.00003   1.90518
   A103       1.85784  -0.00001   0.00000   0.00014   0.00014   1.85798
   A104       1.86746   0.00009   0.00000  -0.00013  -0.00012   1.86734
   A105       1.96059   0.00001   0.00000  -0.00042  -0.00042   1.96017
   A106       1.95364  -0.00005   0.00000   0.00154   0.00155   1.95519
   A107       1.91428   0.00001   0.00000  -0.00122  -0.00122   1.91306
   A108       2.09779  -0.00001   0.00000  -0.00089  -0.00089   2.09689
   A109       2.09135   0.00004   0.00000   0.00122   0.00122   2.09257
   A110       2.09403  -0.00004   0.00000  -0.00031  -0.00031   2.09372
   A111       2.09851   0.00003   0.00000  -0.00047  -0.00047   2.09804
   A112       2.09406   0.00002   0.00000  -0.00045  -0.00045   2.09361
   A113       2.09061  -0.00005   0.00000   0.00091   0.00091   2.09152
   A114       2.12899   0.00003   0.00000  -0.00041  -0.00041   2.12858
   A115       2.07399   0.00000   0.00000   0.00002   0.00002   2.07401
   A116       2.08004  -0.00004   0.00000   0.00038   0.00038   2.08042
   A117       2.12684  -0.00002   0.00000  -0.00057  -0.00057   2.12627
   A118       2.07661  -0.00003   0.00000   0.00062   0.00061   2.07722
   A119       2.07953   0.00005   0.00000   0.00004   0.00004   2.07957
   A120       2.09726   0.00005   0.00000   0.00011   0.00011   2.09737
   A121       2.09059  -0.00002   0.00000  -0.00102  -0.00102   2.08957
   A122       2.09533  -0.00003   0.00000   0.00091   0.00091   2.09624
   A123       2.09697  -0.00002   0.00000  -0.00011  -0.00011   2.09686
   A124       2.09116   0.00002   0.00000   0.00121   0.00121   2.09237
   A125       2.09505   0.00000   0.00000  -0.00110  -0.00110   2.09395
   A126       2.09698   0.00005   0.00000  -0.00009  -0.00009   2.09688
   A127       2.09019   0.00001   0.00000  -0.00020  -0.00020   2.08998
   A128       2.09602  -0.00006   0.00000   0.00030   0.00030   2.09631
   A129       2.09864   0.00009   0.00000   0.00013   0.00012   2.09876
   A130       2.08825  -0.00002   0.00000  -0.00055  -0.00055   2.08770
   A131       2.09629  -0.00007   0.00000   0.00043   0.00043   2.09672
   A132       2.09157   0.00005   0.00000   0.00036   0.00036   2.09193
   A133       2.09552  -0.00001   0.00000   0.00084   0.00084   2.09637
   A134       2.09609  -0.00004   0.00000  -0.00120  -0.00120   2.09488
   A135       2.11125   0.00002   0.00000  -0.00019  -0.00019   2.11106
   A136       2.11058   0.00007   0.00000  -0.00010  -0.00010   2.11048
   A137       2.06088  -0.00009   0.00000   0.00024   0.00024   2.06112
    D1        2.79359  -0.00041   0.00013  -0.07270  -0.07256   2.72104
    D2       -0.36549  -0.00021   0.00012  -0.09517  -0.09507  -0.46056
    D3       -1.27118  -0.00071   0.00014  -0.06988  -0.06973  -1.34090
    D4        1.85292  -0.00051   0.00013  -0.09236  -0.09224   1.76068
    D5        0.74385  -0.00032   0.00014  -0.06979  -0.06964   0.67421
    D6       -2.41523  -0.00012   0.00012  -0.09227  -0.09216  -2.50739
    D7       -0.68914  -0.00008   0.00009  -0.00607  -0.00599  -0.69512
    D8        2.38352   0.00006   0.00009  -0.00207  -0.00198   2.38154
    D9       -2.90754   0.00067   0.00008  -0.00776  -0.00768  -2.91522
   D10        0.16512   0.00081   0.00008  -0.00376  -0.00368   0.16144
   D11        1.36204  -0.00050   0.00008  -0.00948  -0.00940   1.35264
   D12       -1.84849  -0.00037   0.00009  -0.00548  -0.00539  -1.85388
   D13        1.89614  -0.00009  -0.00014   0.03422   0.03408   1.93022
   D14       -2.49937  -0.00021  -0.00015   0.02300   0.02285  -2.47652
   D15       -0.33203  -0.00020  -0.00015   0.02655   0.02640  -0.30563
   D16       -1.18333  -0.00090  -0.00022   0.01405   0.01382  -1.16951
   D17       -3.01416   0.00008  -0.00022   0.02297   0.02274  -2.99142
   D18        0.95419  -0.00057  -0.00018   0.01997   0.01979   0.97398
   D19        1.19486  -0.00073   0.00011  -0.18195  -0.18187   1.01299
   D20        3.08806  -0.00104   0.00011  -0.18398  -0.18385   2.90422
   D21       -0.87549  -0.00060   0.00007  -0.18153  -0.18146  -1.05695
   D22        1.66143  -0.00162   0.00008  -0.00230  -0.00222   1.65921
   D23       -2.50317  -0.00131   0.00008   0.00080   0.00085  -2.50231
   D24       -0.38481  -0.00104   0.00008  -0.00084  -0.00075  -0.38556
   D25        2.47929   0.00011   0.00002  -0.00348  -0.00344   2.47585
   D26       -1.81725   0.00008   0.00002  -0.00395  -0.00394  -1.82119
   D27        0.34013   0.00004   0.00002  -0.00395  -0.00393   0.33620
   D28       -0.12161  -0.00072   0.00001  -0.00404  -0.00410  -0.12570
   D29        2.96066   0.00096   0.00001   0.01756   0.01763   2.97830
   D30        0.06618  -0.00001   0.00002   0.00751   0.00752   0.07370
   D31        2.16802  -0.00001   0.00002   0.00960   0.00961   2.17763
   D32       -2.04678   0.00000   0.00002   0.00716   0.00718  -2.03960
   D33       -0.09298  -0.00001   0.00000   0.00084   0.00084  -0.09214
   D34       -2.21296   0.00001   0.00000   0.00124   0.00124  -2.21172
   D35        2.02434  -0.00004   0.00000   0.00264   0.00264   2.02699
   D36        0.96422  -0.00005  -0.00003  -0.03226  -0.03237   0.93185
   D37        3.08983   0.00016  -0.00004  -0.03313  -0.03325   3.05658
   D38       -1.14304   0.00004  -0.00003  -0.02876  -0.02887  -1.17191
   D39       -2.16055  -0.00024  -0.00001  -0.01054  -0.01047  -2.17102
   D40       -0.03494  -0.00003  -0.00002  -0.01140  -0.01135  -0.04629
   D41        2.01537  -0.00015  -0.00001  -0.00704  -0.00697   2.00840
   D42       -1.81372  -0.00020   0.00003   0.04751   0.04744  -1.76627
   D43        0.31387  -0.00013   0.00003   0.04783   0.04776   0.36163
   D44        2.34020   0.00008   0.00003   0.04920   0.04913   2.38933
   D45        1.31177   0.00001   0.00002   0.02698   0.02710   1.33887
   D46       -2.84383   0.00008   0.00002   0.02730   0.02741  -2.81641
   D47       -0.81749   0.00029   0.00002   0.02867   0.02878  -0.78871
   D48       -1.47123   0.00139   0.00001   0.01554   0.01552  -1.45570
   D49        2.63043   0.00088   0.00000   0.01387   0.01384   2.64427
   D50        0.58880   0.00044  -0.00001   0.01270   0.01266   0.60146
   D51        1.18631   0.00094   0.00005   0.05409   0.05417   1.24048
   D52       -0.99522   0.00044   0.00004   0.05242   0.05249  -0.94273
   D53       -3.03685  -0.00001   0.00003   0.05125   0.05131  -2.98554
   D54        2.89966  -0.00052   0.00003   0.01520   0.01526   2.91492
   D55       -0.30800   0.00144   0.00003   0.03980   0.03980  -0.26820
   D56        0.23999  -0.00027  -0.00001  -0.02409  -0.02406   0.21593
   D57       -2.96767   0.00169  -0.00001   0.00051   0.00047  -2.96719
   D58        2.97171   0.00006  -0.00001   0.00589   0.00589   2.97760
   D59       -0.20367   0.00003  -0.00001   0.00430   0.00430  -0.19938
   D60        0.21840  -0.00003   0.00001  -0.00201  -0.00200   0.21639
   D61       -2.95698  -0.00006   0.00000  -0.00360  -0.00360  -2.96058
   D62        1.02483  -0.00059  -0.00004   0.03544   0.03540   1.06023
   D63       -3.05280   0.00024  -0.00002   0.03925   0.03922  -3.01358
   D64       -1.03555   0.00032  -0.00002   0.03786   0.03784  -0.99771
   D65       -1.08020  -0.00100  -0.00003   0.03067   0.03065  -1.04955
   D66        1.12535  -0.00017  -0.00002   0.03448   0.03447   1.15982
   D67       -3.14058  -0.00009  -0.00001   0.03309   0.03309  -3.10749
   D68        3.09006  -0.00102  -0.00003   0.03605   0.03603   3.12609
   D69       -0.98757  -0.00019  -0.00001   0.03986   0.03985  -0.94772
   D70        1.02968  -0.00011  -0.00001   0.03848   0.03847   1.06815
   D71        1.13275   0.00097   0.00000   0.00269   0.00268   1.13543
   D72       -1.00601   0.00072   0.00001   0.00290   0.00291  -1.00310
   D73       -3.03422   0.00138   0.00000   0.00254   0.00254  -3.03168
   D74       -3.02683  -0.00093  -0.00003  -0.00095  -0.00097  -3.02781
   D75        1.11759  -0.00118  -0.00001  -0.00074  -0.00075   1.11684
   D76       -0.91062  -0.00052  -0.00002  -0.00110  -0.00111  -0.91174
   D77       -0.95896  -0.00015  -0.00002  -0.00206  -0.00208  -0.96104
   D78       -3.09772  -0.00040  -0.00001  -0.00185  -0.00185  -3.09958
   D79        1.15725   0.00026  -0.00001  -0.00221  -0.00222   1.15503
   D80       -1.35099  -0.00012   0.00006   0.00767   0.00773  -1.34326
   D81        0.79651  -0.00004   0.00006   0.00893   0.00899   0.80550
   D82        2.84298  -0.00024   0.00006   0.00805   0.00811   2.85109
   D83        2.70077   0.00005   0.00005   0.00663   0.00668   2.70745
   D84       -1.43492   0.00014   0.00005   0.00789   0.00794  -1.42698
   D85        0.61155  -0.00006   0.00006   0.00701   0.00707   0.61861
   D86        0.68738   0.00018   0.00005   0.00868   0.00873   0.69611
   D87        2.83488   0.00027   0.00005   0.00994   0.01000   2.84487
   D88       -1.40184   0.00007   0.00005   0.00906   0.00912  -1.39272
   D89        1.37558  -0.00003   0.00002  -0.02732  -0.02730   1.34827
   D90       -2.78392   0.00008   0.00001  -0.02695  -0.02694  -2.81086
   D91       -0.71190   0.00000   0.00001  -0.02785  -0.02784  -0.73974
   D92       -0.75214  -0.00004   0.00002  -0.02709  -0.02708  -0.77922
   D93        1.37155   0.00006   0.00001  -0.02672  -0.02671   1.34484
   D94       -2.83962  -0.00001   0.00001  -0.02762  -0.02761  -2.86723
   D95       -2.77846  -0.00008   0.00001  -0.03023  -0.03021  -2.80867
   D96       -0.65477   0.00002   0.00001  -0.02985  -0.02985  -0.68461
   D97        1.41725  -0.00006   0.00001  -0.03076  -0.03075   1.38650
   D98       -1.16716   0.00003   0.00001   0.03415   0.03416  -1.13299
   D99        1.99438   0.00001   0.00001   0.03842   0.03843   2.03281
   D100       2.95913   0.00020   0.00001   0.03718   0.03720   2.99632
   D101      -0.16253   0.00018   0.00002   0.04145   0.04147  -0.12106
   D102       0.91271  -0.00016   0.00001   0.03339   0.03340   0.94611
   D103      -2.20894  -0.00018   0.00001   0.03766   0.03767  -2.17127
   D104      -1.06813   0.00008   0.00004   0.01112   0.01116  -1.05697
   D105       3.13038   0.00009   0.00003   0.01122   0.01125  -3.14156
   D106       1.03626   0.00003   0.00003   0.00994   0.00998   1.04624
   D107       3.10536   0.00007   0.00004   0.01086   0.01090   3.11626
   D108       1.02069   0.00008   0.00004   0.01096   0.01099   1.03168
   D109      -1.07343   0.00002   0.00004   0.00968   0.00972  -1.06371
   D110       1.02522   0.00003   0.00004   0.00962   0.00966   1.03488
   D111      -1.05946   0.00003   0.00004   0.00972   0.00975  -1.04971
   D112       3.12961  -0.00003   0.00004   0.00844   0.00848   3.13809
   D113       1.08496  -0.00014   0.00000  -0.00027  -0.00027   1.08469
   D114      -3.10695  -0.00013   0.00000  -0.00019  -0.00019  -3.10714
   D115      -1.01679  -0.00012   0.00000   0.00009   0.00009  -1.01669
   D116      -3.06997   0.00007   0.00000   0.00064   0.00064  -3.06933
   D117      -0.97869   0.00008   0.00000   0.00072   0.00072  -0.97797
   D118       1.11148   0.00008   0.00000   0.00100   0.00100   1.11248
   D119      -0.99148   0.00004   0.00000   0.00230   0.00231  -0.98917
   D120       1.09979   0.00005   0.00000   0.00239   0.00239   1.10218
   D121      -3.09322   0.00006   0.00000   0.00266   0.00267  -3.09055
   D122      -3.12304  -0.00002   0.00000   0.00187   0.00188  -3.12116
   D123       0.02486  -0.00001   0.00000  -0.00134  -0.00134   0.02352
   D124      -0.00117   0.00000   0.00000  -0.00237  -0.00237  -0.00353
   D125      -3.13645   0.00001  -0.00001  -0.00558  -0.00559   3.14115
   D126       3.12227   0.00002   0.00000  -0.00252  -0.00253   3.11974
   D127      -0.02316   0.00003   0.00000  -0.00240  -0.00241  -0.02557
   D128       0.00049  -0.00001   0.00000   0.00173   0.00174   0.00222
   D129       3.13824   0.00000   0.00000   0.00185   0.00186   3.14010
   D130       1.98970  -0.00018   0.00003   0.01110   0.01113   2.00082
   D131      -0.11123  -0.00016   0.00003   0.01324   0.01328  -0.09795
   D132      -2.19910  -0.00015   0.00003   0.01230   0.01233  -2.18677
   D133      -0.03969  -0.00003   0.00003   0.01259   0.01261  -0.02707
   D134      -2.14061   0.00000   0.00003   0.01473   0.01476  -2.12585
   D135       2.05470   0.00001   0.00003   0.01379   0.01382   2.06851
   D136      -2.17502   0.00010   0.00003   0.01415   0.01418  -2.16084
   D137       2.00724   0.00012   0.00003   0.01630   0.01633   2.02357
   D138      -0.08063   0.00013   0.00003   0.01535   0.01538  -0.06525
   D139      -2.01515   0.00004  -0.00003  -0.01168  -0.01171  -2.02687
   D140       2.21797   0.00000  -0.00003  -0.01162  -0.01165   2.20633
   D141       0.05392   0.00003  -0.00003  -0.01176  -0.01178   0.04213
   D142      -0.01338   0.00002  -0.00003  -0.01259  -0.01262  -0.02600
   D143      -2.06343  -0.00002  -0.00003  -0.01253  -0.01255  -2.07599
   D144       2.05570   0.00001  -0.00003  -0.01266  -0.01269   2.04300
   D145       2.12624  -0.00010  -0.00003  -0.01413  -0.01416   2.11208
   D146       0.07619  -0.00014  -0.00002  -0.01407  -0.01409   0.06209
   D147      -2.08787  -0.00011  -0.00002  -0.01420  -0.01423  -2.10210
   D148       3.09503   0.00007   0.00000   0.00431   0.00431   3.09933
   D149      -0.02686   0.00005   0.00001   0.00478   0.00478  -0.02208
   D150       0.01979  -0.00006   0.00000   0.00039   0.00039   0.02018
   D151      -3.10210  -0.00008   0.00000   0.00086   0.00086  -3.10123
   D152      -3.09779  -0.00007  -0.00001  -0.00736  -0.00737  -3.10516
   D153       0.02180   0.00004   0.00000  -0.00239  -0.00239   0.01940
   D154      -0.02313   0.00007   0.00000  -0.00359  -0.00360  -0.02672
   D155       3.09646   0.00018   0.00000   0.00137   0.00138   3.09784
   D156       0.08045   0.00002  -0.00002  -0.00866  -0.00868   0.07177
   D157       2.13685  -0.00002  -0.00002  -0.00873  -0.00875   2.12811
   D158      -1.98364  -0.00003  -0.00002  -0.00948  -0.00950  -1.99314
   D159       2.17608   0.00004  -0.00002  -0.00877  -0.00879   2.16729
   D160      -2.05070   0.00000  -0.00002  -0.00883  -0.00885  -2.05955
   D161       0.11199  -0.00001  -0.00002  -0.00958  -0.00960   0.10239
   D162      -2.00042  -0.00002  -0.00002  -0.01162  -0.01164  -2.01206
   D163       0.05598  -0.00006  -0.00002  -0.01168  -0.01171   0.04428
   D164       2.21868  -0.00007  -0.00002  -0.01243  -0.01245   2.20622
   D165       0.00123   0.00001   0.00000   0.00145   0.00145   0.00268
   D166      -3.13730   0.00002   0.00000   0.00034   0.00034  -3.13696
   D167       3.13651   0.00000   0.00001   0.00467   0.00467   3.14118
   D168      -0.00202   0.00001   0.00000   0.00356   0.00356   0.00154
   D169       0.00012   0.00001   0.00000  -0.00018  -0.00018  -0.00005
   D170       3.13886   0.00000   0.00000  -0.00037  -0.00037   3.13849
   D171      -3.13764   0.00000   0.00000  -0.00029  -0.00029  -3.13793
   D172       0.00109  -0.00001   0.00000  -0.00049  -0.00049   0.00060
   D173      -0.00126   0.00003   0.00000   0.00243   0.00243   0.00117
   D174      -3.13871   0.00001   0.00000   0.00182   0.00182  -3.13689
   D175       3.12056   0.00005   0.00000   0.00195   0.00195   3.12251
   D176      -0.01690   0.00003   0.00000   0.00134   0.00134  -0.01556
   D177       0.00788  -0.00004   0.00000   0.00391   0.00391   0.01179
   D178      -3.13900   0.00002   0.00000   0.00532   0.00532  -3.13368
   D179      -3.11167  -0.00015   0.00000  -0.00107  -0.00108  -3.11275
   D180       0.02463  -0.00009   0.00000   0.00033   0.00033   0.02496
   D181      -0.00061  -0.00001   0.00000   0.00013   0.00013  -0.00049
   D182      -3.14027   0.00002   0.00000   0.00000   0.00000  -3.14027
   D183       3.13791  -0.00002   0.00000   0.00123   0.00123   3.13914
   D184      -0.00175   0.00000   0.00000   0.00110   0.00110  -0.00064
   D185      -0.00006   0.00000   0.00000  -0.00076  -0.00076  -0.00082
   D186       3.13959  -0.00002   0.00000  -0.00063  -0.00063   3.13896
   D187      -3.13879   0.00001   0.00000  -0.00057  -0.00057  -3.13936
   D188       0.00086  -0.00002   0.00000  -0.00044  -0.00044   0.00042
   D189       3.09442  -0.00003   0.00000  -0.00366  -0.00366   3.09076
   D190      -0.01432   0.00000   0.00000  -0.00211  -0.00211  -0.01643
   D191      -0.05132   0.00000   0.00000  -0.00305  -0.00305  -0.05437
   D192       3.12312   0.00002   0.00000  -0.00149  -0.00149   3.12163
   D193      -3.09768   0.00003   0.00000   0.00056   0.00056  -3.09712
   D194       0.01108   0.00000   0.00000  -0.00100  -0.00100   0.01008
   D195       0.04923  -0.00002   0.00000  -0.00085  -0.00085   0.04838
   D196      -3.12520  -0.00005   0.00000  -0.00241  -0.00241  -3.12761
         Item               Value     Threshold  Converged?
 Maximum Force            0.002655     0.000450     NO 
 RMS     Force            0.000523     0.000300     NO 
 Maximum Displacement     0.434743     0.001800     NO 
 RMS     Displacement     0.096564     0.001200     NO 
 Predicted change in Energy=-5.339696D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.230395   -1.756612   -0.256346
      2         15           0        0.085537   -1.267683    2.674007
      3          8           0        0.297087   -1.181930    1.063114
      4          8           0        3.817641   -0.153801   -0.811975
      5          8           0        7.128528    0.048679   -1.416131
      6          8           0       -4.127774   -2.659426   -0.864883
      7          8           0       -3.020412   -1.948211    1.133302
      8          8           0       -0.734040   -2.594189    2.909941
      9          8           0        1.557775   -1.642399    3.118895
     10          8           0        3.069995    0.245061    1.295770
     11          8           0       -0.474073   -0.016314    3.164267
     12          7           0       -1.781902   -1.811667   -1.018891
     13          7           0        1.751881    0.808213   -0.579611
     14          7           0       -5.141993    3.722320   -1.154073
     15          6           0       -0.382301   -0.184093    0.346801
     16          6           0        0.535655    1.065976    0.156942
     17          6           0       -0.818058   -0.747855   -1.026816
     18          6           0       -1.388951   -3.020452   -1.706647
     19          6           0       -0.287916    2.210658   -0.465882
     20          6           0       -0.394020   -3.918761   -0.955099
     21          6           0        0.285308    3.545848   -0.143414
     22          6           0        5.094021   -0.516544   -0.257894
     23          6           0       -3.745005   -0.195225   -0.507140
     24          6           0       -1.093212   -4.706139    0.131112
     25          6           0        0.267838   -4.856456   -1.943401
     26          6           0        5.577503   -1.751509   -1.023864
     27          6           0        2.855039    0.296708    0.070372
     28          6           0        6.112480    0.589142   -0.571426
     29          6           0        6.824433   -1.302915   -1.775347
     30          6           0        0.311471    3.995909    1.183059
     31          6           0        0.774525    4.372125   -1.160293
     32          6           0       -4.284613    0.188532   -1.745964
     33          6           0       -3.729522    0.760186    0.522804
     34          6           0        0.825373    5.255730    1.484614
     35          6           0        1.286494    5.632667   -0.854720
     36          6           0       -4.765853    1.463484   -1.970291
     37          6           0       -4.195425    2.046217    0.330463
     38          6           0        1.313194    6.075919    0.466979
     39          6           0       -4.723863    2.436047   -0.932301
     40          1           0       -1.280249    0.152947    0.947410
     41          1           0        0.846496    1.404353    1.196308
     42          1           0        0.114139   -1.105144   -1.553822
     43          1           0       -1.252372    0.115449   -1.610800
     44          1           0       -2.319330   -3.623826   -1.927037
     45          1           0       -0.931889   -2.732043   -2.697852
     46          1           0       -0.363912    2.082637   -1.576432
     47          1           0       -1.330660    2.152788   -0.048322
     48          1           0        0.398861   -3.272864   -0.479817
     49          1           0        1.676024    0.631464   -1.556637
     50          1           0        5.007405   -0.706193    0.845593
     51          1           0       -1.561339   -4.017867    0.877911
     52          1           0       -0.359905   -5.354820    0.669832
     53          1           0       -1.890777   -5.357350   -0.302348
     54          1           0        0.848093   -4.281869   -2.705295
     55          1           0        0.969077   -5.542094   -1.408193
     56          1           0       -0.496384   -5.476119   -2.472407
     57          1           0        4.789534   -2.112678   -1.732184
     58          1           0        5.811904   -2.578356   -0.311453
     59          1           0        6.624111    0.954158    0.354996
     60          1           0        5.638514    1.446036   -1.116949
     61          1           0        7.725459   -1.913113   -1.507041
     62          1           0        6.675163   -1.320915   -2.885193
     63          1           0       -0.072596    3.350731    1.989627
     64          1           0        0.759065    4.026110   -2.204316
     65          1           0       -4.341531   -0.559950   -2.557517
     66          1           0       -3.347598    0.468300    1.520691
     67          1           0        0.846595    5.600429    2.529066
     68          1           0        1.672555    6.276932   -1.658318
     69          1           0       -5.184880    1.723515   -2.953456
     70          1           0       -4.159251    2.767694    1.160797
     71          1           0        1.719653    7.069384    0.706148
     72          1           0       -1.638207   -2.611531    2.576755
     73          1           0        2.248900   -1.025947    2.860710
     74          1           0       -5.234270    4.337822   -0.384743
     75          1           0       -5.644425    3.929951   -1.980553
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0950595      0.0684232      0.0498304
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2742.8105899387 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.690297214467     A.U. after   14 cycles
             Convg  =    0.7424D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000171859   -0.000738545   -0.000647941
      2       15          -0.003520753   -0.000595356   -0.001469210
      3        8           0.000108965    0.000908560    0.001775743
      4        8           0.000330155   -0.000422567    0.000916191
      5        8          -0.000259856   -0.000064992   -0.000081638
      6        8          -0.000420956    0.000213946    0.000402110
      7        8           0.001186523    0.000266499    0.001093562
      8        8           0.001617680    0.000543914   -0.001195203
      9        8          -0.000192938    0.000071330    0.001036747
     10        8          -0.001155749    0.000183190   -0.000559551
     11        8           0.001482023   -0.000363021   -0.000260363
     12        7           0.000157769    0.000723761    0.000183122
     13        7           0.000075348    0.000136288   -0.000865372
     14        7           0.000226613   -0.000508503    0.000063068
     15        6           0.000715922    0.000368281    0.000544815
     16        6          -0.000836353   -0.002677364   -0.001387387
     17        6          -0.001141559    0.000796957   -0.000041320
     18        6           0.000551022   -0.000890448   -0.000679871
     19        6          -0.001177126    0.000728117    0.000219740
     20        6          -0.000561833    0.000867031   -0.000035756
     21        6           0.000709470    0.000493915    0.000234376
     22        6          -0.000031723    0.000198833    0.001198076
     23        6           0.000804741   -0.000305397   -0.000429284
     24        6          -0.000293896    0.000736320    0.000154042
     25        6          -0.000211311    0.000133062   -0.000123014
     26        6           0.000385334    0.000100219   -0.001277811
     27        6           0.000140170   -0.000018142   -0.000181785
     28        6          -0.000056753   -0.000774737    0.000003887
     29        6          -0.000263771    0.000566362    0.000001934
     30        6          -0.000228562   -0.000439392    0.000057418
     31        6          -0.000318689   -0.000104290   -0.000117628
     32        6           0.000053763    0.000062099    0.000235687
     33        6           0.000116941   -0.000390511   -0.000026816
     34        6           0.000237624    0.000261487    0.000083749
     35        6          -0.000125648   -0.000099918   -0.000069237
     36        6           0.000057375    0.000170230   -0.000183002
     37        6           0.000137828   -0.000112158   -0.000087306
     38        6          -0.000057155   -0.000131960   -0.000135304
     39        6          -0.000354299    0.000340560    0.000182198
     40        1          -0.000293548    0.000690478    0.000175078
     41        1          -0.000123711    0.000320778    0.000246921
     42        1           0.000537359   -0.000474305    0.000461149
     43        1          -0.000231297   -0.000878893   -0.000329070
     44        1           0.000121932   -0.000134054   -0.000337955
     45        1           0.000186929    0.000482402   -0.000313970
     46        1           0.000474440   -0.000213333   -0.001244757
     47        1           0.000563318    0.000089576    0.000469843
     48        1          -0.000183082    0.000043746    0.000126698
     49        1          -0.000129073   -0.000201030    0.001065784
     50        1           0.000265121   -0.000495647   -0.000955270
     51        1           0.000057777   -0.000033389    0.000057831
     52        1           0.000237523   -0.000320033   -0.000169929
     53        1          -0.000141567    0.000124521    0.000076584
     54        1           0.000098615    0.000063867    0.000166236
     55        1           0.000205294   -0.000310858   -0.000028474
     56        1          -0.000160593   -0.000092217    0.000144719
     57        1          -0.000519259   -0.000026647    0.000469211
     58        1          -0.000004446    0.000389448    0.000264727
     59        1           0.000000484   -0.000026379    0.000328715
     60        1          -0.000036832    0.000390273    0.000123122
     61        1           0.000166365   -0.000218643    0.000069031
     62        1           0.000309226    0.000045486   -0.000311020
     63        1          -0.000036700   -0.000074160   -0.000063309
     64        1          -0.000045434   -0.000136927   -0.000031630
     65        1          -0.000116062   -0.000066196    0.000092924
     66        1          -0.000138955    0.000019007    0.000417649
     67        1          -0.000091386   -0.000067882   -0.000006135
     68        1           0.000106932    0.000109817   -0.000012106
     69        1           0.000013268   -0.000099861   -0.000000893
     70        1           0.000084637    0.000010411    0.000013410
     71        1           0.000011674    0.000061209    0.000083025
     72        1          -0.000264537    0.000383533    0.001011815
     73        1           0.001062799    0.000594276   -0.000596408
     74        1          -0.000077335   -0.000088861    0.000108148
     75        1           0.000031926   -0.000093170   -0.000103361
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003520753 RMS     0.000571771

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002882978 RMS     0.000538378
 Search for a local minimum.
 Step number  31 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   28   30   31
 DE= -3.64D-04 DEPred=-5.34D-04 R= 6.81D-01
 SS=  1.41D+00  RLast= 4.52D-01 DXNew= 1.9756D+00 1.3546D+00
 Trust test= 6.81D-01 RLast= 4.52D-01 DXMaxT set to 1.35D+00
     Eigenvalues ---    0.00126   0.00173   0.00243   0.00361   0.00378
     Eigenvalues ---    0.00413   0.00518   0.00580   0.00656   0.00713
     Eigenvalues ---    0.00792   0.00869   0.00886   0.01260   0.01397
     Eigenvalues ---    0.01442   0.01554   0.01563   0.01576   0.01637
     Eigenvalues ---    0.01814   0.01965   0.01982   0.02110   0.02144
     Eigenvalues ---    0.02153   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02160   0.02166   0.02179   0.02193
     Eigenvalues ---    0.02679   0.02965   0.03278   0.03484   0.03619
     Eigenvalues ---    0.03878   0.04114   0.04134   0.04352   0.04560
     Eigenvalues ---    0.04690   0.04860   0.04897   0.05101   0.05173
     Eigenvalues ---    0.05347   0.05384   0.05423   0.05576   0.05585
     Eigenvalues ---    0.05606   0.05673   0.05679   0.05755   0.05821
     Eigenvalues ---    0.05909   0.06173   0.06508   0.06621   0.06770
     Eigenvalues ---    0.07274   0.07391   0.08526   0.08653   0.09271
     Eigenvalues ---    0.09796   0.10010   0.10204   0.10875   0.11047
     Eigenvalues ---    0.11120   0.11575   0.11672   0.11877   0.12776
     Eigenvalues ---    0.13426   0.13671   0.13855   0.14217   0.15095
     Eigenvalues ---    0.15152   0.15799   0.15900   0.15973   0.15990
     Eigenvalues ---    0.15995   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16011
     Eigenvalues ---    0.16016   0.16029   0.16037   0.16097   0.16169
     Eigenvalues ---    0.16276   0.16603   0.16902   0.17700   0.18088
     Eigenvalues ---    0.19526   0.20203   0.20631   0.21059   0.21582
     Eigenvalues ---    0.21938   0.21999   0.22000   0.22007   0.22277
     Eigenvalues ---    0.22721   0.22915   0.23440   0.23533   0.23925
     Eigenvalues ---    0.24698   0.24818   0.24963   0.24984   0.25088
     Eigenvalues ---    0.25202   0.26642   0.28042   0.28967   0.29180
     Eigenvalues ---    0.29315   0.29508   0.29582   0.30004   0.30544
     Eigenvalues ---    0.30980   0.31473   0.32263   0.32449   0.33802
     Eigenvalues ---    0.33895   0.34034   0.34045   0.34076   0.34116
     Eigenvalues ---    0.34140   0.34163   0.34182   0.34209   0.34217
     Eigenvalues ---    0.34228   0.34232   0.34241   0.34325   0.34374
     Eigenvalues ---    0.34390   0.34410   0.34494   0.34614   0.34740
     Eigenvalues ---    0.34759   0.35088   0.35160   0.35177   0.35192
     Eigenvalues ---    0.35223   0.35257   0.35263   0.35272   0.35278
     Eigenvalues ---    0.35685   0.36299   0.37907   0.39227   0.39818
     Eigenvalues ---    0.40960   0.42080   0.42132   0.42356   0.44040
     Eigenvalues ---    0.44571   0.45058   0.45530   0.45752   0.46210
     Eigenvalues ---    0.46395   0.46448   0.46465   0.46472   0.46488
     Eigenvalues ---    0.46512   0.46677   0.47136   0.47723   0.48556
     Eigenvalues ---    0.49144   0.50237   0.50966   0.51360   0.55832
     Eigenvalues ---    0.60562   0.68123   0.75061   0.77110   0.84336
     Eigenvalues ---    0.90980   0.94294   0.96897   1.401221000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30
 RFO step:  Lambda=-1.81759251D-04.
 DIIS coeffs:      0.79806      0.20194
 Iteration  1 RMS(Cart)=  0.05411445 RMS(Int)=  0.00042319
 Iteration  2 RMS(Cart)=  0.00083851 RMS(Int)=  0.00001394
 Iteration  3 RMS(Cart)=  0.00000051 RMS(Int)=  0.00001393
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66624  -0.00041  -0.00016   0.00021   0.00005   2.66629
    R2        2.68043   0.00070   0.00029  -0.00011   0.00018   2.68062
    R3        3.09514   0.00223  -0.00043   0.00543   0.00501   3.10015
    R4        3.14266   0.00115   0.00023   0.00437   0.00460   3.14725
    R5        3.07456  -0.00131  -0.00073  -0.00377  -0.00449   3.07006
    R6        2.98013   0.00155   0.00066   0.00269   0.00335   2.98349
    R7        2.99140  -0.00044   0.00021  -0.00053  -0.00032   2.99108
    R8        2.75112   0.00029   0.00004  -0.00007  -0.00003   2.75109
    R9        2.65259   0.00133   0.00017   0.00275   0.00292   2.65551
   R10        2.71735   0.00006  -0.00023   0.00020  -0.00003   2.71732
   R11        2.61035  -0.00086  -0.00010  -0.00079  -0.00088   2.60947
   R12        2.69773   0.00045   0.00019   0.00104   0.00123   2.69896
   R13        2.70456   0.00048   0.00033   0.00078   0.00112   2.70568
   R14        1.82124  -0.00046   0.00003  -0.00145  -0.00142   1.81982
   R15        1.81682  -0.00094  -0.00027  -0.00144  -0.00170   1.81512
   R16        2.35305  -0.00005  -0.00043   0.00070   0.00028   2.35333
   R17        2.71276   0.00157   0.00002   0.00184   0.00186   2.71462
   R18        2.73102   0.00113  -0.00008   0.00296   0.00288   2.73390
   R19        2.73074   0.00030  -0.00048  -0.00083  -0.00130   2.72944
   R20        2.60554   0.00045   0.00018   0.00025   0.00043   2.60597
   R21        1.88175  -0.00104   0.00024  -0.00294  -0.00270   1.87905
   R22        2.59004   0.00071   0.00010   0.00138   0.00148   2.59152
   R23        1.87000   0.00015   0.00005   0.00016   0.00021   1.87021
   R24        1.86941   0.00013   0.00006   0.00015   0.00021   1.86962
   R25        2.95267   0.00288   0.00041   0.00548   0.00588   2.95855
   R26        2.92422   0.00011   0.00090  -0.00606  -0.00516   2.91906
   R27        2.13851  -0.00028  -0.00010   0.00001  -0.00008   2.13843
   R28        2.91317  -0.00034   0.00046  -0.00213  -0.00167   2.91150
   R29        2.14748   0.00026  -0.00006   0.00103   0.00097   2.14845
   R30        2.13328  -0.00083  -0.00032  -0.00070  -0.00101   2.13227
   R31        2.13377   0.00084   0.00031   0.00123   0.00154   2.13531
   R32        2.90408   0.00158   0.00074   0.00202   0.00276   2.90684
   R33        2.13651   0.00010  -0.00010   0.00078   0.00068   2.13719
   R34        2.13344   0.00007   0.00010   0.00024   0.00034   2.13378
   R35        2.81265   0.00000  -0.00008  -0.00024  -0.00032   2.81233
   R36        2.11741   0.00134   0.00066   0.00141   0.00207   2.11948
   R37        2.12543   0.00072   0.00041   0.00039   0.00080   2.12624
   R38        2.85886   0.00030  -0.00017   0.00176   0.00159   2.86044
   R39        2.86221  -0.00024  -0.00019  -0.00027  -0.00045   2.86176
   R40        2.13107   0.00019   0.00012   0.00014   0.00026   2.13133
   R41        2.64749   0.00015  -0.00002   0.00023   0.00021   2.64770
   R42        2.64299   0.00045   0.00012   0.00050   0.00062   2.64361
   R43        2.89418   0.00069   0.00054   0.00090   0.00144   2.89562
   R44        2.90189   0.00018   0.00042  -0.00022   0.00019   2.90208
   R45        2.12218  -0.00108  -0.00057  -0.00098  -0.00155   2.12063
   R46        2.65446  -0.00007  -0.00020   0.00067   0.00047   2.65494
   R47        2.65494   0.00067   0.00016   0.00069   0.00085   2.65579
   R48        2.11326   0.00007   0.00002   0.00032   0.00034   2.11360
   R49        2.11172  -0.00043  -0.00023  -0.00042  -0.00065   2.11107
   R50        2.11115  -0.00011  -0.00017   0.00020   0.00003   2.11118
   R51        2.11052  -0.00020  -0.00007  -0.00025  -0.00032   2.11020
   R52        2.11133  -0.00037  -0.00014  -0.00047  -0.00061   2.11072
   R53        2.11097  -0.00022  -0.00007  -0.00031  -0.00038   2.11059
   R54        2.87884  -0.00006   0.00017  -0.00007   0.00010   2.87894
   R55        2.11536  -0.00068  -0.00035  -0.00046  -0.00082   2.11454
   R56        2.10952   0.00046   0.00027   0.00048   0.00074   2.11027
   R57        2.11553   0.00024   0.00010   0.00044   0.00054   2.11607
   R58        2.11827  -0.00040  -0.00017  -0.00025  -0.00042   2.11785
   R59        2.11799  -0.00028  -0.00011  -0.00010  -0.00022   2.11778
   R60        2.11646   0.00038   0.00017   0.00063   0.00080   2.11726
   R61        2.63356  -0.00013  -0.00004  -0.00010  -0.00014   2.63343
   R62        2.08240  -0.00010  -0.00002  -0.00018  -0.00020   2.08220
   R63        2.63510  -0.00004   0.00001  -0.00012  -0.00011   2.63499
   R64        2.07865   0.00000   0.00000   0.00001   0.00002   2.07867
   R65        2.60989   0.00018   0.00016   0.00005   0.00021   2.61010
   R66        2.08905  -0.00015  -0.00005  -0.00001  -0.00006   2.08899
   R67        2.61024   0.00022  -0.00001   0.00060   0.00058   2.61083
   R68        2.09311   0.00038  -0.00006   0.00080   0.00075   2.09386
   R69        2.63633   0.00008   0.00009  -0.00009   0.00000   2.63633
   R70        2.07883   0.00003   0.00000   0.00011   0.00011   2.07894
   R71        2.63485  -0.00004   0.00004  -0.00005  -0.00002   2.63483
   R72        2.07861  -0.00010  -0.00004  -0.00008  -0.00012   2.07848
   R73        2.68917   0.00019  -0.00002   0.00024   0.00021   2.68938
   R74        2.07854   0.00005   0.00004   0.00009   0.00012   2.07866
   R75        2.68965  -0.00014   0.00003  -0.00047  -0.00044   2.68921
   R76        2.07981  -0.00002   0.00000  -0.00008  -0.00008   2.07973
   R77        2.07817  -0.00003  -0.00004   0.00008   0.00004   2.07821
    A1        2.01560  -0.00059  -0.00028  -0.00665  -0.00692   2.00867
    A2        1.91790  -0.00102   0.00025  -0.00629  -0.00603   1.91187
    A3        1.91656  -0.00041   0.00011  -0.00372  -0.00359   1.91297
    A4        1.89722   0.00134  -0.00055   0.00528   0.00467   1.90189
    A5        1.89693  -0.00048  -0.00009   0.00530   0.00516   1.90209
    A6        1.80803   0.00138   0.00065   0.00784   0.00846   1.81649
    A7        1.83386  -0.00003  -0.00047  -0.00528  -0.00574   1.82811
    A8        1.74143   0.00076   0.00121   0.00357   0.00476   1.74619
    A9        1.91569  -0.00077  -0.00017   0.00719   0.00699   1.92268
   A10        1.81541  -0.00075   0.00185  -0.00349  -0.00163   1.81378
   A11        2.06334  -0.00055  -0.00093  -0.00660  -0.00752   2.05581
   A12        2.05593   0.00144  -0.00114   0.00507   0.00390   2.05983
   A13        2.07122   0.00067   0.00089  -0.01028  -0.00938   2.06183
   A14        2.04283  -0.00031  -0.00061  -0.00153  -0.00213   2.04070
   A15        1.93352   0.00014   0.00008   0.00056   0.00063   1.93415
   A16        2.03866   0.00094  -0.00127   0.00978   0.00851   2.04716
   A17        2.02786  -0.00049  -0.00164   0.00008  -0.00156   2.02630
   A18        2.17906   0.00182  -0.00281   0.01089   0.00803   2.18709
   A19        2.08305  -0.00019   0.00256  -0.00490  -0.00240   2.08065
   A20        2.02044  -0.00162   0.00035  -0.00539  -0.00510   2.01534
   A21        2.09357   0.00231   0.00075  -0.00278  -0.00202   2.09155
   A22        2.05743  -0.00140  -0.00229   0.00576   0.00348   2.06091
   A23        2.04613  -0.00064  -0.00162   0.00566   0.00405   2.05019
   A24        2.07874   0.00001  -0.00019   0.00013  -0.00006   2.07868
   A25        2.07957   0.00004  -0.00022   0.00027   0.00005   2.07962
   A26        2.06192  -0.00002  -0.00014  -0.00014  -0.00028   2.06164
   A27        1.92451   0.00217   0.00158  -0.00226  -0.00068   1.92384
   A28        1.90742  -0.00040  -0.00125   0.00052  -0.00074   1.90668
   A29        1.90173  -0.00063  -0.00077   0.00257   0.00180   1.90353
   A30        1.92736  -0.00205  -0.00066  -0.00043  -0.00109   1.92627
   A31        1.86751   0.00019  -0.00013   0.00476   0.00463   1.87214
   A32        1.93498   0.00078   0.00127  -0.00511  -0.00383   1.93114
   A33        1.99730   0.00135   0.00022  -0.00274  -0.00252   1.99479
   A34        1.95645  -0.00074  -0.00075   0.00221   0.00145   1.95790
   A35        1.86406  -0.00018   0.00014  -0.00238  -0.00226   1.86181
   A36        1.90636  -0.00105   0.00008   0.00016   0.00024   1.90660
   A37        1.86271   0.00000   0.00028  -0.00221  -0.00193   1.86078
   A38        1.86978   0.00066   0.00007   0.00525   0.00532   1.87510
   A39        2.04222   0.00223  -0.00034   0.00287   0.00253   2.04475
   A40        1.89913  -0.00027   0.00004   0.00003   0.00007   1.89920
   A41        1.88724  -0.00074  -0.00036   0.00469   0.00433   1.89156
   A42        1.87253  -0.00125   0.00030  -0.00354  -0.00325   1.86928
   A43        1.86384  -0.00018   0.00093  -0.00398  -0.00306   1.86078
   A44        1.89459   0.00012  -0.00059  -0.00033  -0.00093   1.89366
   A45        2.01775  -0.00006   0.00037  -0.00062  -0.00026   2.01749
   A46        1.89167   0.00003  -0.00002   0.00267   0.00264   1.89431
   A47        1.89044   0.00034   0.00033   0.00067   0.00100   1.89144
   A48        1.89245   0.00033  -0.00023   0.00336   0.00313   1.89558
   A49        1.89293  -0.00044  -0.00013  -0.00450  -0.00463   1.88830
   A50        1.87375  -0.00022  -0.00037  -0.00170  -0.00207   1.87168
   A51        1.95285   0.00040  -0.00035   0.00178   0.00144   1.95429
   A52        1.93032  -0.00008   0.00098  -0.00266  -0.00169   1.92863
   A53        1.88294  -0.00018   0.00024  -0.00126  -0.00102   1.88192
   A54        1.92128  -0.00020  -0.00055   0.00045  -0.00011   1.92117
   A55        1.89946   0.00000   0.00011   0.00030   0.00041   1.89987
   A56        1.87465   0.00005  -0.00042   0.00139   0.00097   1.87562
   A57        1.93494   0.00063  -0.00018   0.00482   0.00465   1.93958
   A58        1.90254  -0.00027   0.00005  -0.00176  -0.00172   1.90082
   A59        1.90340  -0.00011   0.00045  -0.00177  -0.00133   1.90207
   A60        1.92649  -0.00023   0.00001  -0.00069  -0.00069   1.92580
   A61        1.89699  -0.00015  -0.00023   0.00054   0.00030   1.89729
   A62        1.89901   0.00012  -0.00009  -0.00124  -0.00134   1.89768
   A63        2.09498   0.00047   0.00012   0.00098   0.00110   2.09608
   A64        2.10269  -0.00012   0.00010  -0.00049  -0.00039   2.10230
   A65        2.08527  -0.00035  -0.00020  -0.00048  -0.00068   2.08459
   A66        1.86598   0.00014   0.00008   0.00074   0.00082   1.86680
   A67        1.90540   0.00001   0.00025   0.00056   0.00082   1.90621
   A68        1.93132  -0.00016  -0.00063  -0.00193  -0.00257   1.92875
   A69        1.84327   0.00000  -0.00006   0.00055   0.00049   1.84376
   A70        1.96017   0.00004   0.00019   0.00084   0.00103   1.96120
   A71        1.95344  -0.00002   0.00020  -0.00058  -0.00038   1.95306
   A72        2.10409  -0.00008   0.00052  -0.00166  -0.00115   2.10294
   A73        2.12294   0.00047  -0.00043   0.00294   0.00251   2.12545
   A74        2.05441  -0.00040  -0.00013  -0.00142  -0.00155   2.05286
   A75        1.93117   0.00005  -0.00017   0.00147   0.00130   1.93247
   A76        1.92301  -0.00013  -0.00014  -0.00067  -0.00081   1.92219
   A77        1.93345   0.00016   0.00017   0.00011   0.00028   1.93372
   A78        1.88602   0.00005   0.00017   0.00001   0.00019   1.88621
   A79        1.89549  -0.00005   0.00019  -0.00062  -0.00043   1.89506
   A80        1.89353  -0.00008  -0.00022  -0.00033  -0.00055   1.89297
   A81        1.93227  -0.00003   0.00002  -0.00012  -0.00010   1.93218
   A82        1.91943  -0.00005  -0.00003  -0.00042  -0.00045   1.91899
   A83        1.93208  -0.00009  -0.00007  -0.00029  -0.00036   1.93172
   A84        1.89275   0.00006  -0.00001   0.00049   0.00048   1.89323
   A85        1.89417   0.00007   0.00008   0.00017   0.00025   1.89442
   A86        1.89212   0.00006   0.00001   0.00020   0.00021   1.89232
   A87        1.84175   0.00009  -0.00005   0.00021   0.00015   1.84191
   A88        1.93309  -0.00008  -0.00017  -0.00044  -0.00060   1.93249
   A89        1.92237  -0.00008  -0.00049   0.00090   0.00041   1.92279
   A90        1.93803   0.00005   0.00046  -0.00003   0.00044   1.93847
   A91        1.94019   0.00004   0.00004   0.00047   0.00051   1.94070
   A92        1.88878  -0.00001   0.00018  -0.00107  -0.00088   1.88789
   A93        2.08839  -0.00107  -0.00085  -0.00052  -0.00136   2.08702
   A94        1.95781  -0.00061  -0.00079   0.00099   0.00021   1.95801
   A95        2.23627   0.00166   0.00142  -0.00010   0.00134   2.23761
   A96        1.89679  -0.00013   0.00000  -0.00091  -0.00093   1.89587
   A97        1.86275   0.00019   0.00024   0.00114   0.00138   1.86413
   A98        1.87799   0.00009   0.00005   0.00056   0.00062   1.87861
   A99        1.94864  -0.00012  -0.00047   0.00067   0.00021   1.94885
   A100       1.94911  -0.00006  -0.00008  -0.00066  -0.00074   1.94837
   A101       1.92487   0.00004   0.00029  -0.00072  -0.00043   1.92444
   A102       1.90518  -0.00010  -0.00001  -0.00034  -0.00035   1.90483
   A103       1.85798   0.00001  -0.00003  -0.00024  -0.00027   1.85772
   A104       1.86734   0.00019   0.00002   0.00164   0.00166   1.86900
   A105       1.96017   0.00002   0.00009  -0.00032  -0.00023   1.95994
   A106       1.95519  -0.00017  -0.00031  -0.00031  -0.00062   1.95457
   A107       1.91306   0.00006   0.00025  -0.00032  -0.00008   1.91298
   A108       2.09689   0.00016   0.00018   0.00008   0.00026   2.09716
   A109       2.09257  -0.00007  -0.00025   0.00032   0.00008   2.09265
   A110       2.09372  -0.00009   0.00006  -0.00040  -0.00034   2.09338
   A111       2.09804   0.00016   0.00009   0.00035   0.00044   2.09848
   A112       2.09361   0.00007   0.00009   0.00013   0.00022   2.09384
   A113       2.09152  -0.00023  -0.00018  -0.00048  -0.00066   2.09086
   A114       2.12858   0.00025   0.00008   0.00081   0.00089   2.12947
   A115       2.07401  -0.00014   0.00000  -0.00084  -0.00085   2.07316
   A116       2.08042  -0.00011  -0.00008   0.00006  -0.00002   2.08040
   A117       2.12627   0.00009   0.00011   0.00050   0.00062   2.12689
   A118       2.07722   0.00018  -0.00012   0.00078   0.00066   2.07787
   A119       2.07957  -0.00026  -0.00001  -0.00130  -0.00131   2.07826
   A120       2.09737   0.00007  -0.00002   0.00018   0.00016   2.09753
   A121       2.08957   0.00008   0.00021  -0.00011   0.00010   2.08967
   A122       2.09624  -0.00014  -0.00018  -0.00008  -0.00026   2.09598
   A123       2.09686  -0.00001   0.00002  -0.00014  -0.00012   2.09675
   A124       2.09237  -0.00012  -0.00024   0.00007  -0.00017   2.09220
   A125       2.09395   0.00013   0.00022   0.00006   0.00029   2.09423
   A126       2.09688   0.00009   0.00002   0.00022   0.00024   2.09712
   A127       2.08998   0.00004   0.00004   0.00025   0.00030   2.09028
   A128       2.09631  -0.00013  -0.00006  -0.00048  -0.00054   2.09577
   A129       2.09876   0.00015  -0.00003   0.00044   0.00041   2.09917
   A130       2.08770  -0.00006   0.00011  -0.00022  -0.00011   2.08759
   A131       2.09672  -0.00009  -0.00009  -0.00021  -0.00030   2.09641
   A132       2.09193  -0.00003  -0.00007   0.00000  -0.00007   2.09186
   A133       2.09637  -0.00009  -0.00017   0.00005  -0.00012   2.09625
   A134       2.09488   0.00012   0.00024  -0.00005   0.00019   2.09507
   A135       2.11106   0.00007   0.00004   0.00024   0.00028   2.11134
   A136       2.11048   0.00011   0.00002   0.00038   0.00040   2.11088
   A137       2.06112  -0.00018  -0.00005  -0.00058  -0.00063   2.06049
    D1        2.72104   0.00017   0.01465  -0.00113   0.01349   2.73452
    D2       -0.46056   0.00057   0.01920   0.01767   0.03690  -0.42366
    D3       -1.34090  -0.00033   0.01408  -0.01025   0.00378  -1.33712
    D4        1.76068   0.00006   0.01863   0.00855   0.02720   1.78788
    D5        0.67421   0.00037   0.01406   0.00190   0.01595   0.69016
    D6       -2.50739   0.00077   0.01861   0.02069   0.03936  -2.46803
    D7       -0.69512  -0.00031   0.00121   0.01151   0.01272  -0.68241
    D8        2.38154  -0.00044   0.00040   0.00875   0.00915   2.39069
    D9       -2.91522   0.00106   0.00155   0.01880   0.02038  -2.89484
   D10        0.16144   0.00093   0.00074   0.01605   0.01681   0.17825
   D11        1.35264  -0.00094   0.00190   0.00668   0.00856   1.36120
   D12       -1.85388  -0.00107   0.00109   0.00392   0.00499  -1.84889
   D13        1.93022  -0.00016  -0.00688  -0.03349  -0.04038   1.88984
   D14       -2.47652  -0.00072  -0.00461  -0.03743  -0.04207  -2.51859
   D15       -0.30563   0.00102  -0.00533  -0.02632  -0.03162  -0.33725
   D16       -1.16951   0.00018  -0.00279  -0.06998  -0.07278  -1.24229
   D17       -2.99142  -0.00038  -0.00459  -0.07094  -0.07552  -3.06694
   D18        0.97398  -0.00122  -0.00400  -0.06921  -0.07320   0.90078
   D19        1.01299  -0.00042   0.03673  -0.02741   0.00934   1.02232
   D20        2.90422  -0.00041   0.03713  -0.03281   0.00431   2.90853
   D21       -1.05695  -0.00070   0.03664  -0.04118  -0.00456  -1.06151
   D22        1.65921   0.00143   0.00045   0.03371   0.03416   1.69337
   D23       -2.50231   0.00000  -0.00017   0.03207   0.03190  -2.47042
   D24       -0.38556   0.00032   0.00015   0.02772   0.02787  -0.35769
   D25        2.47585   0.00002   0.00070   0.00819   0.00889   2.48474
   D26       -1.82119   0.00010   0.00080   0.00948   0.01027  -1.81091
   D27        0.33620  -0.00002   0.00079   0.00785   0.00864   0.34485
   D28       -0.12570   0.00022   0.00083   0.00108   0.00193  -0.12378
   D29        2.97830  -0.00017  -0.00356   0.01057   0.00699   2.98529
   D30        0.07370  -0.00003  -0.00152   0.00779   0.00627   0.07998
   D31        2.17763  -0.00014  -0.00194   0.00874   0.00680   2.18444
   D32       -2.03960   0.00006  -0.00145   0.00878   0.00733  -2.03226
   D33       -0.09214   0.00000  -0.00017   0.00069   0.00052  -0.09163
   D34       -2.21172   0.00003  -0.00025   0.00140   0.00115  -2.21057
   D35        2.02699  -0.00014  -0.00053   0.00109   0.00056   2.02754
   D36        0.93185   0.00128   0.00654   0.00598   0.01256   0.94441
   D37        3.05658   0.00101   0.00671   0.00335   0.01009   3.06668
   D38       -1.17191   0.00059   0.00583   0.00558   0.01144  -1.16047
   D39       -2.17102   0.00087   0.00211  -0.01220  -0.01012  -2.18114
   D40       -0.04629   0.00059   0.00229  -0.01484  -0.01258  -0.05888
   D41        2.00840   0.00017   0.00141  -0.01261  -0.01124   1.99716
   D42       -1.76627  -0.00058  -0.00958  -0.02047  -0.02998  -1.79625
   D43        0.36163  -0.00017  -0.00964  -0.01445  -0.02402   0.33761
   D44        2.38933  -0.00024  -0.00992  -0.01469  -0.02453   2.36480
   D45        1.33887  -0.00015  -0.00547  -0.00297  -0.00852   1.33035
   D46       -2.81641   0.00027  -0.00554   0.00305  -0.00257  -2.81898
   D47       -0.78871   0.00020  -0.00581   0.00281  -0.00307  -0.79178
   D48       -1.45570  -0.00105  -0.00313   0.01300   0.00987  -1.44584
   D49        2.64427  -0.00010  -0.00279   0.01315   0.01036   2.65463
   D50        0.60146  -0.00039  -0.00256   0.00706   0.00451   0.60597
   D51        1.24048  -0.00057  -0.01094   0.03555   0.02461   1.26509
   D52       -0.94273   0.00039  -0.01060   0.03571   0.02510  -0.91763
   D53       -2.98554   0.00010  -0.01036   0.02961   0.01924  -2.96629
   D54        2.91492   0.00022  -0.00308   0.01692   0.01383   2.92875
   D55       -0.26820  -0.00029  -0.00804   0.02739   0.01936  -0.24884
   D56        0.21593  -0.00007   0.00486  -0.00554  -0.00069   0.21524
   D57       -2.96719  -0.00058  -0.00010   0.00494   0.00484  -2.96235
   D58        2.97760   0.00002  -0.00119  -0.00038  -0.00157   2.97603
   D59       -0.19938   0.00007  -0.00087   0.00090   0.00003  -0.19934
   D60        0.21639  -0.00007   0.00040  -0.00108  -0.00068   0.21572
   D61       -2.96058  -0.00002   0.00073   0.00020   0.00092  -2.95965
   D62        1.06023   0.00012  -0.00715  -0.01578  -0.02293   1.03730
   D63       -3.01358  -0.00069  -0.00792  -0.01480  -0.02271  -3.03630
   D64       -0.99771  -0.00044  -0.00764  -0.00974  -0.01738  -1.01510
   D65       -1.04955   0.00055  -0.00619  -0.01466  -0.02085  -1.07041
   D66        1.15982  -0.00027  -0.00696  -0.01368  -0.02064   1.13918
   D67       -3.10749  -0.00002  -0.00668  -0.00863  -0.01531  -3.12280
   D68        3.12609   0.00067  -0.00728  -0.01115  -0.01842   3.10767
   D69       -0.94772  -0.00015  -0.00805  -0.01016  -0.01821  -0.96593
   D70        1.06815   0.00010  -0.00777  -0.00511  -0.01288   1.05528
   D71        1.13543  -0.00024  -0.00054   0.01098   0.01044   1.14587
   D72       -1.00310  -0.00044  -0.00059   0.01179   0.01121  -0.99189
   D73       -3.03168   0.00012  -0.00051   0.01588   0.01536  -3.01632
   D74       -3.02781   0.00088   0.00020   0.00823   0.00842  -3.01938
   D75        1.11684   0.00068   0.00015   0.00904   0.00920   1.12604
   D76       -0.91174   0.00124   0.00023   0.01313   0.01335  -0.89839
   D77       -0.96104   0.00030   0.00042   0.01065   0.01107  -0.94997
   D78       -3.09958   0.00010   0.00037   0.01146   0.01184  -3.08773
   D79        1.15503   0.00067   0.00045   0.01555   0.01599   1.17102
   D80       -1.34326   0.00029  -0.00156   0.02053   0.01896  -1.32430
   D81        0.80550   0.00026  -0.00182   0.02044   0.01862   0.82412
   D82        2.85109   0.00017  -0.00164   0.01989   0.01825   2.86934
   D83        2.70745  -0.00011  -0.00135   0.02234   0.02099   2.72844
   D84       -1.42698  -0.00014  -0.00160   0.02225   0.02065  -1.40633
   D85        0.61861  -0.00023  -0.00143   0.02171   0.02028   0.63889
   D86        0.69611   0.00007  -0.00176   0.02206   0.02030   0.71641
   D87        2.84487   0.00004  -0.00202   0.02198   0.01996   2.86483
   D88       -1.39272  -0.00005  -0.00184   0.02143   0.01959  -1.37313
   D89        1.34827   0.00022   0.00551   0.01306   0.01857   1.36685
   D90       -2.81086   0.00015   0.00544   0.01412   0.01956  -2.79130
   D91       -0.73974   0.00008   0.00562   0.01056   0.01618  -0.72356
   D92       -0.77922  -0.00004   0.00547   0.00741   0.01288  -0.76634
   D93        1.34484  -0.00010   0.00539   0.00847   0.01386   1.35870
   D94       -2.86723  -0.00018   0.00558   0.00491   0.01049  -2.85674
   D95       -2.80867   0.00028   0.00610   0.01004   0.01614  -2.79253
   D96       -0.68461   0.00022   0.00603   0.01110   0.01713  -0.66749
   D97        1.38650   0.00014   0.00621   0.00754   0.01375   1.40025
   D98       -1.13299  -0.00007  -0.00690   0.00430  -0.00260  -1.13559
   D99        2.03281  -0.00011  -0.00776   0.00363  -0.00413   2.02867
   D100       2.99632  -0.00010  -0.00751   0.00615  -0.00136   2.99496
   D101      -0.12106  -0.00015  -0.00837   0.00548  -0.00290  -0.12396
   D102       0.94611  -0.00005  -0.00674   0.00403  -0.00271   0.94340
   D103      -2.17127  -0.00009  -0.00761   0.00336  -0.00425  -2.17552
   D104      -1.05697  -0.00008  -0.00225   0.01661   0.01436  -1.04261
   D105      -3.14156  -0.00008  -0.00227   0.01610   0.01382  -3.12773
   D106       1.04624   0.00000  -0.00201   0.01688   0.01487   1.06111
   D107       3.11626   0.00000  -0.00220   0.01610   0.01390   3.13017
   D108       1.03168   0.00000  -0.00222   0.01559   0.01337   1.04505
   D109      -1.06371   0.00008  -0.00196   0.01638   0.01441  -1.04930
   D110       1.03488   0.00008  -0.00195   0.01771   0.01576   1.05064
   D111      -1.04971   0.00008  -0.00197   0.01719   0.01522  -1.03448
   D112       3.13809   0.00016  -0.00171   0.01798   0.01627  -3.12883
   D113       1.08469  -0.00023   0.00005  -0.00147  -0.00142   1.08327
   D114      -3.10714  -0.00022   0.00004  -0.00121  -0.00117  -3.10831
   D115      -1.01669  -0.00023  -0.00002  -0.00141  -0.00143  -1.01812
   D116      -3.06933   0.00023  -0.00013   0.00293   0.00280  -3.06652
   D117      -0.97797   0.00024  -0.00015   0.00319   0.00305  -0.97492
   D118       1.11248   0.00023  -0.00020   0.00299   0.00279   1.11527
   D119      -0.98917  -0.00002  -0.00047   0.00241   0.00194  -0.98723
   D120       1.10218   0.00000  -0.00048   0.00267   0.00219   1.10437
   D121      -3.09055  -0.00002  -0.00054   0.00247   0.00193  -3.08862
   D122      -3.12116  -0.00004  -0.00038  -0.00140  -0.00178  -3.12294
   D123       0.02352  -0.00003   0.00027  -0.00248  -0.00221   0.02131
   D124      -0.00353   0.00000   0.00048  -0.00074  -0.00026  -0.00379
   D125       3.14115   0.00001   0.00113  -0.00181  -0.00068   3.14046
   D126       3.11974   0.00005   0.00051   0.00110   0.00161   3.12135
   D127      -0.02557   0.00006   0.00049   0.00140   0.00188  -0.02368
   D128       0.00222   0.00000  -0.00035   0.00041   0.00006   0.00229
   D129       3.14010   0.00001  -0.00037   0.00071   0.00033   3.14043
   D130       2.00082   0.00003  -0.00225   0.01409   0.01184   2.01267
   D131      -0.09795  -0.00003  -0.00268   0.01423   0.01155  -0.08640
   D132      -2.18677   0.00008  -0.00249   0.01526   0.01277  -2.17401
   D133      -0.02707  -0.00005  -0.00255   0.01284   0.01030  -0.01678
   D134      -2.12585  -0.00011  -0.00298   0.01298   0.01000  -2.11584
   D135       2.06851   0.00001  -0.00279   0.01401   0.01122   2.07973
   D136      -2.16084  -0.00005  -0.00286   0.01270   0.00984  -2.15100
   D137       2.02357  -0.00011  -0.00330   0.01284   0.00954   2.03311
   D138      -0.06525   0.00001  -0.00311   0.01386   0.01076  -0.05449
   D139      -2.02687  -0.00012   0.00237  -0.01432  -0.01195  -2.03882
   D140       2.20633  -0.00020   0.00235  -0.01554  -0.01319   2.19314
   D141       0.04213  -0.00012   0.00238  -0.01460  -0.01223   0.02991
   D142      -0.02600   0.00005   0.00255  -0.01292  -0.01037  -0.03636
   D143      -2.07599  -0.00004   0.00254  -0.01414  -0.01160  -2.08759
   D144       2.04300   0.00004   0.00256  -0.01320  -0.01064   2.03236
   D145       2.11208   0.00009   0.00286  -0.01187  -0.00901   2.10307
   D146       0.06209   0.00001   0.00285  -0.01309  -0.01024   0.05185
   D147      -2.10210   0.00008   0.00287  -0.01215  -0.00928  -2.11138
   D148       3.09933  -0.00006  -0.00087  -0.00077  -0.00164   3.09770
   D149      -0.02208  -0.00010  -0.00097  -0.00185  -0.00281  -0.02489
   D150       0.02018   0.00003  -0.00008   0.00172   0.00164   0.02182
   D151      -3.10123  -0.00001  -0.00017   0.00064   0.00046  -3.10077
   D152      -3.10516   0.00013   0.00149   0.00163   0.00312  -3.10204
   D153       0.01940   0.00003   0.00048   0.00047   0.00096   0.02036
   D154      -0.02672   0.00002   0.00073  -0.00106  -0.00034  -0.02706
   D155       3.09784  -0.00008  -0.00028  -0.00222  -0.00250   3.09534
   D156       0.07177   0.00002   0.00175  -0.00880  -0.00704   0.06473
   D157       2.12811  -0.00002   0.00177  -0.00951  -0.00774   2.12037
   D158      -1.99314  -0.00005   0.00192  -0.01042  -0.00850  -2.00163
   D159       2.16729   0.00000   0.00178  -0.00921  -0.00743   2.15986
   D160      -2.05955  -0.00004   0.00179  -0.00992  -0.00813  -2.06768
   D161       0.10239  -0.00007   0.00194  -0.01083  -0.00889   0.09350
   D162      -2.01206   0.00004   0.00235  -0.01026  -0.00791  -2.01996
   D163       0.04428   0.00000   0.00236  -0.01097  -0.00860   0.03567
   D164       2.20622  -0.00003   0.00251  -0.01188  -0.00936   2.19686
   D165       0.00268   0.00000  -0.00029   0.00052   0.00023   0.00291
   D166      -3.13696   0.00002  -0.00007   0.00101   0.00094  -3.13602
   D167       3.14118  -0.00001  -0.00094   0.00160   0.00066  -3.14135
   D168       0.00154   0.00001  -0.00072   0.00208   0.00136   0.00290
   D169      -0.00005   0.00000   0.00004   0.00013   0.00016   0.00011
   D170       3.13849   0.00001   0.00008   0.00015   0.00022   3.13871
   D171      -3.13793  -0.00001   0.00006  -0.00017  -0.00011  -3.13804
   D172       0.00060   0.00000   0.00010  -0.00015  -0.00005   0.00055
   D173       0.00117  -0.00005  -0.00049  -0.00097  -0.00146  -0.00029
   D174      -3.13689  -0.00002  -0.00037   0.00027  -0.00010  -3.13699
   D175       3.12251  -0.00001  -0.00039   0.00010  -0.00029   3.12222
   D176      -0.01556   0.00002  -0.00027   0.00135   0.00108  -0.01448
   D177       0.01179  -0.00005  -0.00079  -0.00031  -0.00110   0.01069
   D178      -3.13368  -0.00008  -0.00107  -0.00085  -0.00193  -3.13561
   D179      -3.11275   0.00005   0.00022   0.00083   0.00105  -3.11170
   D180       0.02496   0.00001  -0.00007   0.00029   0.00022   0.02518
   D181      -0.00049   0.00000  -0.00003   0.00002   0.00000  -0.00049
   D182      -3.14027   0.00001   0.00000   0.00053   0.00053  -3.13974
   D183       3.13914  -0.00002  -0.00025  -0.00046  -0.00071   3.13843
   D184      -0.00064  -0.00001  -0.00022   0.00005  -0.00018  -0.00082
   D185      -0.00082   0.00000   0.00015  -0.00035  -0.00019  -0.00102
   D186       3.13896  -0.00001   0.00013  -0.00086  -0.00073   3.13823
   D187      -3.13936  -0.00001   0.00012  -0.00037  -0.00025  -3.13961
   D188       0.00042  -0.00002   0.00009  -0.00087  -0.00079  -0.00036
   D189       3.09076   0.00007   0.00074   0.00080   0.00153   3.09229
   D190      -0.01643   0.00002   0.00043  -0.00046  -0.00004  -0.01647
   D191      -0.05437   0.00004   0.00062  -0.00045   0.00017  -0.05421
   D192       3.12163  -0.00002   0.00030  -0.00171  -0.00141   3.12022
   D193      -3.09712  -0.00002  -0.00011  -0.00016  -0.00027  -3.09739
   D194       0.01008   0.00003   0.00020   0.00109   0.00130   0.01138
   D195       0.04838   0.00001   0.00017   0.00038   0.00055   0.04893
   D196      -3.12761   0.00007   0.00049   0.00164   0.00212  -3.12549
         Item               Value     Threshold  Converged?
 Maximum Force            0.002883     0.000450     NO 
 RMS     Force            0.000538     0.000300     NO 
 Maximum Displacement     0.224898     0.001800     NO 
 RMS     Displacement     0.054110     0.001200     NO 
 Predicted change in Energy=-2.466020D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.249267   -1.728577   -0.229537
      2         15           0        0.112367   -1.329889    2.652814
      3          8           0        0.332783   -1.197775    1.048659
      4          8           0        3.833025   -0.147053   -0.813830
      5          8           0        7.159253    0.065610   -1.362954
      6          8           0       -4.140194   -2.636881   -0.839447
      7          8           0       -3.040165   -1.931548    1.158728
      8          8           0       -0.743329   -2.644263    2.833896
      9          8           0        1.569385   -1.759769    3.097328
     10          8           0        3.078082    0.200584    1.299105
     11          8           0       -0.428015   -0.088943    3.188939
     12          7           0       -1.801704   -1.778785   -0.999839
     13          7           0        1.767087    0.811085   -0.567819
     14          7           0       -5.243984    3.728700   -1.109656
     15          6           0       -0.362201   -0.185383    0.365472
     16          6           0        0.556020    1.068439    0.175987
     17          6           0       -0.827266   -0.723319   -1.005818
     18          6           0       -1.430230   -2.972625   -1.727670
     19          6           0       -0.270527    2.215047   -0.437086
     20          6           0       -0.414177   -3.889692   -1.025682
     21          6           0        0.318438    3.548376   -0.136816
     22          6           0        5.103326   -0.530369   -0.259677
     23          6           0       -3.784745   -0.170715   -0.474634
     24          6           0       -1.081855   -4.724107    0.046321
     25          6           0        0.236152   -4.784230   -2.060194
     26          6           0        5.594123   -1.740198   -1.061780
     27          6           0        2.868006    0.284691    0.074509
     28          6           0        6.126742    0.583892   -0.523230
     29          6           0        6.858862   -1.273411   -1.771361
     30          6           0        0.373193    4.010808    1.184640
     31          6           0        0.796524    4.361279   -1.170090
     32          6           0       -4.346795    0.204373   -1.706398
     33          6           0       -3.769107    0.787625    0.553198
     34          6           0        0.904107    5.268421    1.464852
     35          6           0        1.325381    5.619782   -0.885890
     36          6           0       -4.847210    1.472719   -1.926881
     37          6           0       -4.255358    2.067034    0.364884
     38          6           0        1.380564    6.074784    0.430915
     39          6           0       -4.804690    2.448060   -0.891369
     40          1           0       -1.249365    0.139092    0.988523
     41          1           0        0.875773    1.397401    1.216231
     42          1           0        0.093320   -1.081004   -1.551488
     43          1           0       -1.258474    0.156490   -1.568665
     44          1           0       -2.366892   -3.569103   -1.941980
     45          1           0       -0.996198   -2.662171   -2.722765
     46          1           0       -0.369393    2.078732   -1.545955
     47          1           0       -1.305109    2.167178    0.002601
     48          1           0        0.383118   -3.253372   -0.544577
     49          1           0        1.691228    0.658533   -1.547466
     50          1           0        5.002762   -0.756018    0.834981
     51          1           0       -1.554322   -4.069481    0.820409
     52          1           0       -0.327349   -5.372543    0.554485
     53          1           0       -1.871317   -5.379561   -0.395541
     54          1           0        0.796291   -4.176757   -2.811305
     55          1           0        0.953109   -5.482198   -1.563833
     56          1           0       -0.533066   -5.390944   -2.596493
     57          1           0        4.817902   -2.068615   -1.797791
     58          1           0        5.808024   -2.595466   -0.376366
     59          1           0        6.619396    0.924822    0.422793
     60          1           0        5.662068    1.454488   -1.054406
     61          1           0        7.751596   -1.894985   -1.501929
     62          1           0        6.733806   -1.257785   -2.884657
     63          1           0       -0.002220    3.377271    2.004256
     64          1           0        0.758759    4.006483   -2.210602
     65          1           0       -4.404649   -0.546399   -2.515723
     66          1           0       -3.371978    0.503487    1.547819
     67          1           0        0.948490    5.622331    2.505554
     68          1           0        1.702102    6.252904   -1.702583
     69          1           0       -5.283238    1.725374   -2.904635
     70          1           0       -4.219714    2.789825    1.194044
     71          1           0        1.800899    7.066328    0.653598
     72          1           0       -1.664048   -2.613937    2.553282
     73          1           0        2.277080   -1.151092    2.870887
     74          1           0       -5.335536    4.343918   -0.339866
     75          1           0       -5.760135    3.927958   -1.929850
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0953348      0.0676143      0.0493692
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2737.5414954668 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.690438078511     A.U. after   13 cycles
             Convg  =    0.5130D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000478921   -0.000055839   -0.001608507
      2       15          -0.000686208    0.002142214    0.000674792
      3        8           0.000566955   -0.001405453    0.000896063
      4        8           0.000058742   -0.000254363    0.000160603
      5        8           0.000110427   -0.000003228    0.000130602
      6        8           0.000438001   -0.000050302    0.000173035
      7        8           0.000333104   -0.001532746    0.000081280
      8        8          -0.000451468    0.000426632   -0.000852841
      9        8          -0.000448867    0.000081309    0.000966831
     10        8          -0.001044895   -0.000174719   -0.000487329
     11        8           0.001202871   -0.000565700   -0.000454795
     12        7           0.000333980   -0.000072279    0.000597318
     13        7          -0.000846845    0.000166289    0.000189479
     14        7           0.000038562    0.000226784   -0.000006201
     15        6          -0.000021524    0.000109518    0.000982250
     16        6           0.000182980   -0.000613879   -0.000065017
     17        6           0.000352911    0.000569362   -0.000799953
     18        6           0.000168255   -0.000456523    0.000181378
     19        6          -0.000775360    0.000609248    0.000224519
     20        6           0.000126008    0.000300615    0.000478217
     21        6           0.000350416    0.000273749    0.000196027
     22        6          -0.000213814    0.000341074    0.000425323
     23        6          -0.000596192    0.000455118   -0.000044638
     24        6          -0.000095787   -0.000313407   -0.000283847
     25        6          -0.000135192    0.000245753   -0.000144625
     26        6           0.000182925   -0.000184015   -0.000663677
     27        6           0.000829030    0.000186743    0.000064470
     28        6          -0.000132737   -0.000133404   -0.000426409
     29        6          -0.000121185    0.000073807    0.000352686
     30        6          -0.000030458   -0.000282935   -0.000135419
     31        6          -0.000170325    0.000075562    0.000002248
     32        6          -0.000332724    0.000270758    0.000204333
     33        6          -0.000153370    0.000275410   -0.000199949
     34        6           0.000138114    0.000210485    0.000117542
     35        6          -0.000074964   -0.000053081    0.000002702
     36        6           0.000040800    0.000094706    0.000043191
     37        6           0.000082466    0.000211314   -0.000065117
     38        6          -0.000099235   -0.000105627   -0.000110424
     39        6          -0.000058280   -0.000202416    0.000061976
     40        1          -0.000583314    0.000194654    0.000409955
     41        1           0.000267951   -0.000283838   -0.000039316
     42        1           0.000358289   -0.000346904   -0.000075833
     43        1           0.000490844   -0.000041431   -0.000506007
     44        1          -0.000398158    0.000014607   -0.000001399
     45        1           0.000312676    0.000065044   -0.000215887
     46        1           0.000251346   -0.000410566   -0.000615878
     47        1           0.000208462    0.000140088    0.000166071
     48        1          -0.000067302    0.000129001    0.000283651
     49        1           0.000075731   -0.000074082    0.000237237
     50        1          -0.000070220   -0.000009161   -0.000553325
     51        1          -0.000176262   -0.000207495   -0.000056407
     52        1           0.000084963   -0.000201785   -0.000124420
     53        1          -0.000159556   -0.000041412    0.000002173
     54        1           0.000010278    0.000063906    0.000035176
     55        1           0.000080542   -0.000113139   -0.000039720
     56        1          -0.000052300   -0.000020858    0.000039173
     57        1          -0.000285576   -0.000051946    0.000315550
     58        1          -0.000037695    0.000109563    0.000183001
     59        1           0.000039703    0.000104869   -0.000036856
     60        1          -0.000054937    0.000278486    0.000030356
     61        1           0.000110547   -0.000210036    0.000049006
     62        1           0.000080453   -0.000084391    0.000029853
     63        1          -0.000041500   -0.000041336   -0.000119089
     64        1          -0.000014628   -0.000088333   -0.000019524
     65        1          -0.000032234   -0.000067468    0.000048557
     66        1          -0.000144447    0.000009041   -0.000176871
     67        1          -0.000043317   -0.000075943   -0.000027394
     68        1           0.000074949    0.000068731   -0.000027157
     69        1          -0.000031389   -0.000029879   -0.000009787
     70        1           0.000050128    0.000015859    0.000017392
     71        1           0.000035259    0.000047468    0.000072632
     72        1          -0.000408340    0.000124645    0.000987169
     73        1           0.000586099    0.000076209   -0.001098206
     74        1          -0.000030212    0.000035458    0.000011972
     75        1          -0.000012870    0.000035839   -0.000033962
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002142214 RMS     0.000396612

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.005570249 RMS     0.000590049
 Search for a local minimum.
 Step number  32 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   29   28   30   31   32
 DE= -1.41D-04 DEPred=-2.47D-04 R= 5.71D-01
 SS=  1.41D+00  RLast= 2.26D-01 DXNew= 2.2782D+00 6.7865D-01
 Trust test= 5.71D-01 RLast= 2.26D-01 DXMaxT set to 1.35D+00
     Eigenvalues ---    0.00113   0.00144   0.00239   0.00360   0.00377
     Eigenvalues ---    0.00411   0.00481   0.00550   0.00628   0.00700
     Eigenvalues ---    0.00796   0.00870   0.00950   0.01284   0.01398
     Eigenvalues ---    0.01450   0.01554   0.01562   0.01587   0.01676
     Eigenvalues ---    0.01858   0.01954   0.01980   0.02127   0.02142
     Eigenvalues ---    0.02149   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02160   0.02163   0.02177   0.02237
     Eigenvalues ---    0.02680   0.02966   0.03246   0.03482   0.03616
     Eigenvalues ---    0.03874   0.04106   0.04135   0.04354   0.04573
     Eigenvalues ---    0.04681   0.04877   0.04903   0.05101   0.05175
     Eigenvalues ---    0.05358   0.05383   0.05426   0.05568   0.05582
     Eigenvalues ---    0.05588   0.05677   0.05681   0.05756   0.05820
     Eigenvalues ---    0.05910   0.06173   0.06528   0.06625   0.06804
     Eigenvalues ---    0.07275   0.07422   0.08526   0.08695   0.09283
     Eigenvalues ---    0.09787   0.09996   0.10384   0.10802   0.11058
     Eigenvalues ---    0.11506   0.11559   0.11718   0.11887   0.12795
     Eigenvalues ---    0.13461   0.13652   0.13846   0.14351   0.14957
     Eigenvalues ---    0.15214   0.15813   0.15914   0.15955   0.15989
     Eigenvalues ---    0.15991   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16007
     Eigenvalues ---    0.16018   0.16020   0.16038   0.16088   0.16134
     Eigenvalues ---    0.16274   0.16702   0.17002   0.17733   0.17948
     Eigenvalues ---    0.19560   0.20172   0.20640   0.21129   0.21573
     Eigenvalues ---    0.21961   0.21998   0.22001   0.22007   0.22335
     Eigenvalues ---    0.22740   0.22944   0.23428   0.23533   0.23859
     Eigenvalues ---    0.24716   0.24815   0.24959   0.24985   0.25049
     Eigenvalues ---    0.25539   0.26816   0.28106   0.28926   0.29228
     Eigenvalues ---    0.29423   0.29529   0.29745   0.30558   0.30971
     Eigenvalues ---    0.31064   0.31624   0.32418   0.33316   0.33870
     Eigenvalues ---    0.33949   0.33991   0.34059   0.34067   0.34124
     Eigenvalues ---    0.34133   0.34177   0.34204   0.34209   0.34220
     Eigenvalues ---    0.34232   0.34235   0.34252   0.34332   0.34374
     Eigenvalues ---    0.34389   0.34411   0.34482   0.34548   0.34793
     Eigenvalues ---    0.35066   0.35160   0.35167   0.35185   0.35197
     Eigenvalues ---    0.35234   0.35255   0.35269   0.35277   0.35322
     Eigenvalues ---    0.36075   0.37666   0.38104   0.39229   0.40463
     Eigenvalues ---    0.41956   0.42127   0.42255   0.42423   0.44002
     Eigenvalues ---    0.44588   0.45225   0.45549   0.45752   0.46100
     Eigenvalues ---    0.46407   0.46449   0.46463   0.46473   0.46488
     Eigenvalues ---    0.46496   0.46733   0.47169   0.47674   0.48660
     Eigenvalues ---    0.49457   0.50505   0.50966   0.51310   0.57546
     Eigenvalues ---    0.61539   0.68689   0.75220   0.75827   0.89090
     Eigenvalues ---    0.91563   0.94424   1.01584   1.629471000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30
 RFO step:  Lambda=-1.83636020D-04.
 DIIS coeffs:      0.79300      0.45441     -0.24741
 Iteration  1 RMS(Cart)=  0.14442922 RMS(Int)=  0.00311490
 Iteration  2 RMS(Cart)=  0.00573307 RMS(Int)=  0.00006785
 Iteration  3 RMS(Cart)=  0.00003857 RMS(Int)=  0.00005731
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00005731
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66629   0.00029   0.00018  -0.00035  -0.00017   2.66612
    R2        2.68062  -0.00056  -0.00039  -0.00067  -0.00107   2.67955
    R3        3.10015  -0.00091  -0.00052   0.00486   0.00434   3.10449
    R4        3.14725  -0.00145  -0.00123  -0.00109  -0.00232   3.14494
    R5        3.07006   0.00076   0.00182  -0.00108   0.00075   3.07081
    R6        2.98349  -0.00019  -0.00151   0.00218   0.00067   2.98416
    R7        2.99108  -0.00004  -0.00019  -0.00159  -0.00179   2.98929
    R8        2.75109   0.00030  -0.00004   0.00059   0.00055   2.75164
    R9        2.65551   0.00092  -0.00081  -0.00061  -0.00142   2.65409
   R10        2.71732   0.00043   0.00029   0.00161   0.00190   2.71922
   R11        2.60947   0.00015   0.00030  -0.00172  -0.00142   2.60805
   R12        2.69896  -0.00036  -0.00048   0.00020  -0.00027   2.69869
   R13        2.70568  -0.00022  -0.00064   0.00042  -0.00020   2.70548
   R14        1.81982  -0.00048   0.00026  -0.00103  -0.00077   1.81905
   R15        1.81512  -0.00016   0.00068  -0.00083  -0.00015   1.81496
   R16        2.35333  -0.00013   0.00046   0.00169   0.00215   2.35548
   R17        2.71462  -0.00048  -0.00041   0.00114   0.00073   2.71535
   R18        2.73390  -0.00052  -0.00050   0.00213   0.00163   2.73553
   R19        2.72944   0.00088   0.00086   0.00001   0.00087   2.73031
   R20        2.60597   0.00032  -0.00031  -0.00186  -0.00217   2.60380
   R21        1.87905  -0.00020   0.00026  -0.00324  -0.00298   1.87607
   R22        2.59152  -0.00030  -0.00043  -0.00015  -0.00058   2.59095
   R23        1.87021   0.00000  -0.00011   0.00015   0.00004   1.87025
   R24        1.86962   0.00000  -0.00012   0.00004  -0.00008   1.86954
   R25        2.95855   0.00113  -0.00171   0.00499   0.00327   2.96182
   R26        2.91906   0.00241  -0.00004  -0.00026  -0.00031   2.91875
   R27        2.13843  -0.00009   0.00014  -0.00048  -0.00034   2.13809
   R28        2.91150  -0.00037  -0.00021  -0.00260  -0.00281   2.90869
   R29        2.14845  -0.00016  -0.00013   0.00009  -0.00004   2.14842
   R30        2.13227  -0.00030   0.00060  -0.00285  -0.00225   2.13002
   R31        2.13531   0.00032  -0.00070   0.00202   0.00132   2.13662
   R32        2.90684   0.00013  -0.00148   0.00408   0.00261   2.90945
   R33        2.13719  -0.00037  -0.00001  -0.00019  -0.00021   2.13698
   R34        2.13378   0.00009  -0.00019  -0.00020  -0.00039   2.13340
   R35        2.81233  -0.00011   0.00016  -0.00055  -0.00039   2.81195
   R36        2.11948   0.00070  -0.00124   0.00409   0.00285   2.12233
   R37        2.12624   0.00025  -0.00067   0.00234   0.00167   2.12791
   R38        2.86044  -0.00091  -0.00012  -0.00100  -0.00113   2.85932
   R39        2.86176   0.00020   0.00032  -0.00020   0.00012   2.86188
   R40        2.13133   0.00011  -0.00020  -0.00011  -0.00032   2.13101
   R41        2.64770  -0.00012  -0.00002   0.00008   0.00007   2.64777
   R42        2.64361   0.00012  -0.00028   0.00106   0.00079   2.64440
   R43        2.89562  -0.00018  -0.00096   0.00123   0.00026   2.89588
   R44        2.90208   0.00003  -0.00055   0.00010  -0.00045   2.90162
   R45        2.12063  -0.00052   0.00102  -0.00371  -0.00269   2.11794
   R46        2.65494  -0.00053   0.00015   0.00000   0.00015   2.65508
   R47        2.65579  -0.00052  -0.00037   0.00100   0.00064   2.65642
   R48        2.11360   0.00004  -0.00010  -0.00012  -0.00022   2.11338
   R49        2.11107  -0.00023   0.00042  -0.00132  -0.00090   2.11017
   R50        2.11118  -0.00016   0.00020  -0.00033  -0.00013   2.11105
   R51        2.11020  -0.00006   0.00015  -0.00075  -0.00060   2.10960
   R52        2.11072  -0.00014   0.00030  -0.00123  -0.00093   2.10978
   R53        2.11059  -0.00007   0.00017  -0.00078  -0.00061   2.10998
   R54        2.87894  -0.00021  -0.00023  -0.00095  -0.00118   2.87776
   R55        2.11454  -0.00041   0.00060  -0.00289  -0.00229   2.11225
   R56        2.11027   0.00018  -0.00048   0.00138   0.00090   2.11116
   R57        2.11607  -0.00006  -0.00024   0.00040   0.00016   2.11623
   R58        2.11785  -0.00028   0.00029  -0.00192  -0.00163   2.11622
   R59        2.11778  -0.00023   0.00018  -0.00156  -0.00137   2.11641
   R60        2.11726   0.00001  -0.00037   0.00074   0.00037   2.11763
   R61        2.63343  -0.00008   0.00007  -0.00036  -0.00029   2.63314
   R62        2.08220  -0.00012   0.00007  -0.00056  -0.00050   2.08170
   R63        2.63499   0.00000   0.00001  -0.00017  -0.00016   2.63483
   R64        2.07867   0.00000  -0.00001  -0.00002  -0.00003   2.07865
   R65        2.61010  -0.00011  -0.00024  -0.00058  -0.00083   2.60927
   R66        2.08899  -0.00008   0.00007  -0.00057  -0.00050   2.08849
   R67        2.61083  -0.00026  -0.00010  -0.00013  -0.00023   2.61059
   R68        2.09386  -0.00006  -0.00009   0.00164   0.00155   2.09541
   R69        2.63633   0.00005  -0.00011   0.00004  -0.00007   2.63625
   R70        2.07894   0.00000  -0.00002   0.00002   0.00000   2.07894
   R71        2.63483  -0.00002  -0.00004  -0.00016  -0.00020   2.63463
   R72        2.07848  -0.00005   0.00008  -0.00032  -0.00024   2.07825
   R73        2.68938  -0.00003  -0.00002   0.00043   0.00041   2.68979
   R74        2.07866   0.00001  -0.00007   0.00000  -0.00006   2.07860
   R75        2.68921  -0.00008   0.00005  -0.00055  -0.00050   2.68871
   R76        2.07973  -0.00001   0.00001  -0.00010  -0.00009   2.07964
   R77        2.07821  -0.00004   0.00004  -0.00015  -0.00011   2.07810
    A1        2.00867  -0.00001   0.00178  -0.00519  -0.00341   2.00526
    A2        1.91187   0.00111   0.00094  -0.00370  -0.00276   1.90911
    A3        1.91297   0.00079   0.00061   0.00127   0.00187   1.91484
    A4        1.90189   0.00133  -0.00029   0.00601   0.00574   1.90763
    A5        1.90209  -0.00103  -0.00096   0.00006  -0.00089   1.90119
    A6        1.81649  -0.00245  -0.00255   0.00235  -0.00020   1.81629
    A7        1.82811   0.00207   0.00176  -0.00070   0.00103   1.82914
    A8        1.74619  -0.00116  -0.00247  -0.00151  -0.00397   1.74222
    A9        1.92268  -0.00111  -0.00124  -0.01237  -0.01359   1.90909
   A10        1.81378  -0.00089  -0.00193  -0.00568  -0.00764   1.80614
   A11        2.05581  -0.00010   0.00269  -0.00345  -0.00081   2.05500
   A12        2.05983   0.00120   0.00058   0.02213   0.02272   2.08255
   A13        2.06183   0.00557   0.00085   0.00053   0.00138   2.06321
   A14        2.04070   0.00103   0.00119   0.00267   0.00386   2.04455
   A15        1.93415  -0.00012  -0.00023   0.00016  -0.00010   1.93405
   A16        2.04716   0.00030  -0.00020   0.00955   0.00935   2.05651
   A17        2.02630  -0.00084   0.00233   0.00125   0.00359   2.02989
   A18        2.18709  -0.00180   0.00178   0.00634   0.00812   2.19521
   A19        2.08065   0.00112  -0.00265  -0.00319  -0.00583   2.07482
   A20        2.01534   0.00069   0.00063  -0.00321  -0.00257   2.01277
   A21        2.09155   0.00308  -0.00050   0.01169   0.01060   2.10215
   A22        2.06091  -0.00167   0.00209   0.00224   0.00371   2.06462
   A23        2.05019  -0.00114   0.00114   0.00552   0.00605   2.05624
   A24        2.07868  -0.00003   0.00024   0.00372   0.00375   2.08243
   A25        2.07962  -0.00003   0.00025   0.00410   0.00414   2.08376
   A26        2.06164   0.00006   0.00023   0.00415   0.00416   2.06579
   A27        1.92384   0.00004  -0.00180   0.00823   0.00643   1.93027
   A28        1.90668   0.00021   0.00168  -0.00227  -0.00058   1.90610
   A29        1.90353   0.00017   0.00056  -0.00576  -0.00519   1.89834
   A30        1.92627  -0.00110   0.00103  -0.00574  -0.00471   1.92156
   A31        1.87214  -0.00019  -0.00080   0.00353   0.00273   1.87488
   A32        1.93114   0.00089  -0.00077   0.00218   0.00141   1.93256
   A33        1.99479   0.00103   0.00025  -0.00262  -0.00239   1.99240
   A34        1.95790  -0.00067   0.00062  -0.00268  -0.00207   1.95583
   A35        1.86181   0.00008   0.00030   0.00349   0.00379   1.86560
   A36        1.90660  -0.00062  -0.00015  -0.00345  -0.00361   1.90299
   A37        1.86078   0.00006   0.00005   0.00023   0.00029   1.86107
   A38        1.87510   0.00014  -0.00119   0.00603   0.00484   1.87994
   A39        2.04475   0.00132  -0.00010   0.00012   0.00002   2.04476
   A40        1.89920   0.00046  -0.00006   0.00228   0.00222   1.90142
   A41        1.89156  -0.00173  -0.00045   0.00139   0.00094   1.89250
   A42        1.86928  -0.00111   0.00031  -0.00139  -0.00108   1.86820
   A43        1.86078   0.00105  -0.00051   0.00042  -0.00009   1.86069
   A44        1.89366  -0.00004   0.00092  -0.00324  -0.00232   1.89133
   A45        2.01749  -0.00120  -0.00039  -0.00012  -0.00052   2.01697
   A46        1.89431   0.00032  -0.00052   0.00249   0.00197   1.89628
   A47        1.89144   0.00056  -0.00061   0.00242   0.00180   1.89324
   A48        1.89558   0.00027  -0.00037   0.00486   0.00449   1.90007
   A49        1.88830   0.00036   0.00112  -0.00524  -0.00412   1.88418
   A50        1.87168  -0.00025   0.00089  -0.00491  -0.00402   1.86766
   A51        1.95429   0.00004   0.00013   0.00285   0.00297   1.95726
   A52        1.92863   0.00027  -0.00085  -0.00103  -0.00188   1.92675
   A53        1.88192  -0.00015  -0.00008  -0.00069  -0.00078   1.88114
   A54        1.92117  -0.00025   0.00070  -0.00262  -0.00192   1.91925
   A55        1.89987   0.00011  -0.00021   0.00161   0.00140   1.90127
   A56        1.87562  -0.00002   0.00032  -0.00013   0.00019   1.87581
   A57        1.93958  -0.00040  -0.00075   0.00363   0.00289   1.94247
   A58        1.90082   0.00020   0.00030  -0.00029   0.00001   1.90083
   A59        1.90207   0.00015  -0.00028  -0.00166  -0.00193   1.90014
   A60        1.92580   0.00024   0.00014  -0.00080  -0.00066   1.92514
   A61        1.89729  -0.00012   0.00022  -0.00049  -0.00026   1.89703
   A62        1.89768  -0.00006   0.00039  -0.00050  -0.00012   1.89756
   A63        2.09608   0.00022  -0.00038   0.00293   0.00256   2.09864
   A64        2.10230  -0.00004  -0.00004  -0.00123  -0.00127   2.10103
   A65        2.08459  -0.00017   0.00039  -0.00166  -0.00127   2.08332
   A66        1.86680  -0.00003  -0.00027   0.00024  -0.00002   1.86678
   A67        1.90621   0.00003  -0.00048  -0.00132  -0.00179   1.90443
   A68        1.92875   0.00009   0.00131   0.00020   0.00149   1.93024
   A69        1.84376  -0.00008  -0.00003  -0.00039  -0.00048   1.84328
   A70        1.96120  -0.00004  -0.00044   0.00088   0.00045   1.96165
   A71        1.95306   0.00003  -0.00016   0.00032   0.00018   1.95324
   A72        2.10294   0.00035  -0.00039   0.00026  -0.00013   2.10281
   A73        2.12545  -0.00069   0.00001   0.00075   0.00076   2.12621
   A74        2.05286   0.00034   0.00048  -0.00136  -0.00088   2.05198
   A75        1.93247  -0.00036  -0.00006  -0.00128  -0.00134   1.93113
   A76        1.92219  -0.00009   0.00034  -0.00062  -0.00028   1.92191
   A77        1.93372   0.00005  -0.00027   0.00111   0.00084   1.93457
   A78        1.88621   0.00017  -0.00025   0.00086   0.00061   1.88682
   A79        1.89506   0.00019  -0.00014   0.00043   0.00028   1.89535
   A80        1.89297   0.00005   0.00039  -0.00048  -0.00009   1.89288
   A81        1.93218   0.00004  -0.00001   0.00004   0.00003   1.93221
   A82        1.91899   0.00001   0.00012  -0.00009   0.00003   1.91902
   A83        1.93172  -0.00003   0.00016  -0.00079  -0.00062   1.93110
   A84        1.89323  -0.00003  -0.00009   0.00030   0.00021   1.89344
   A85        1.89442   0.00000  -0.00015   0.00035   0.00019   1.89462
   A86        1.89232   0.00000  -0.00005   0.00022   0.00017   1.89250
   A87        1.84191  -0.00007   0.00003   0.00012   0.00010   1.84201
   A88        1.93249  -0.00005   0.00033  -0.00034   0.00000   1.93248
   A89        1.92279  -0.00004   0.00052  -0.00243  -0.00189   1.92089
   A90        1.93847   0.00010  -0.00066   0.00211   0.00147   1.93994
   A91        1.94070   0.00005  -0.00016  -0.00020  -0.00034   1.94036
   A92        1.88789   0.00001  -0.00004   0.00066   0.00061   1.88850
   A93        2.08702  -0.00050   0.00133  -0.00257  -0.00128   2.08574
   A94        1.95801  -0.00102   0.00093  -0.00142  -0.00053   1.95749
   A95        2.23761   0.00150  -0.00202   0.00398   0.00192   2.23953
   A96        1.89587   0.00010   0.00020   0.00019   0.00034   1.89621
   A97        1.86413  -0.00004  -0.00057   0.00177   0.00121   1.86534
   A98        1.87861  -0.00003  -0.00019  -0.00044  -0.00062   1.87799
   A99        1.94885  -0.00007   0.00053  -0.00215  -0.00161   1.94724
   A100       1.94837  -0.00003   0.00025  -0.00007   0.00019   1.94856
   A101       1.92444   0.00007  -0.00027   0.00083   0.00056   1.92500
   A102       1.90483   0.00017   0.00008  -0.00028  -0.00023   1.90460
   A103       1.85772  -0.00009   0.00009  -0.00100  -0.00090   1.85681
   A104       1.86900  -0.00006  -0.00038   0.00134   0.00098   1.86998
   A105       1.95994   0.00000  -0.00006   0.00050   0.00045   1.96039
   A106       1.95457  -0.00010   0.00051  -0.00197  -0.00145   1.95312
   A107       1.91298   0.00007  -0.00029   0.00149   0.00121   1.91418
   A108       2.09716   0.00015  -0.00028   0.00082   0.00055   2.09770
   A109       2.09265  -0.00011   0.00028  -0.00011   0.00017   2.09282
   A110       2.09338  -0.00004  -0.00001  -0.00071  -0.00071   2.09266
   A111       2.09848   0.00009  -0.00021   0.00107   0.00087   2.09935
   A112       2.09384   0.00004  -0.00016   0.00037   0.00021   2.09405
   A113       2.09086  -0.00013   0.00036  -0.00144  -0.00107   2.08979
   A114       2.12947  -0.00014  -0.00029   0.00116   0.00088   2.13035
   A115       2.07316   0.00010   0.00018  -0.00069  -0.00051   2.07266
   A116       2.08040   0.00004   0.00010  -0.00046  -0.00036   2.08004
   A117       2.12689  -0.00007  -0.00027   0.00005  -0.00022   2.12667
   A118       2.07787  -0.00005   0.00002   0.00121   0.00122   2.07909
   A119       2.07826   0.00012   0.00028  -0.00127  -0.00099   2.07727
   A120       2.09753   0.00000  -0.00001   0.00032   0.00031   2.09784
   A121       2.08967   0.00009  -0.00027   0.00051   0.00024   2.08991
   A122       2.09598  -0.00010   0.00028  -0.00083  -0.00055   2.09543
   A123       2.09675  -0.00001   0.00000  -0.00019  -0.00019   2.09656
   A124       2.09220  -0.00009   0.00034  -0.00063  -0.00029   2.09191
   A125       2.09423   0.00010  -0.00033   0.00081   0.00048   2.09471
   A126       2.09712  -0.00007  -0.00007   0.00007   0.00000   2.09712
   A127       2.09028   0.00006  -0.00011   0.00085   0.00074   2.09102
   A128       2.09577   0.00001   0.00019  -0.00093  -0.00075   2.09503
   A129       2.09917  -0.00006  -0.00005   0.00096   0.00091   2.10008
   A130       2.08759   0.00002  -0.00011  -0.00047  -0.00058   2.08701
   A131       2.09641   0.00003   0.00017  -0.00050  -0.00033   2.09609
   A132       2.09186  -0.00006   0.00010  -0.00037  -0.00027   2.09160
   A133       2.09625  -0.00005   0.00023  -0.00038  -0.00014   2.09610
   A134       2.09507   0.00012  -0.00034   0.00075   0.00041   2.09548
   A135       2.11134  -0.00003  -0.00010   0.00027   0.00016   2.11150
   A136       2.11088   0.00004  -0.00011   0.00075   0.00064   2.11151
   A137       2.06049  -0.00001   0.00019  -0.00090  -0.00071   2.05978
    D1        2.73452  -0.00064  -0.02074  -0.05963  -0.08034   2.65418
    D2       -0.42366  -0.00031  -0.03116  -0.06397  -0.09515  -0.51880
    D3       -1.33712   0.00105  -0.01803  -0.06457  -0.08258  -1.41970
    D4        1.78788   0.00138  -0.02845  -0.06891  -0.09739   1.69050
    D5        0.69016  -0.00078  -0.02053  -0.06062  -0.08113   0.60903
    D6       -2.46803  -0.00045  -0.03095  -0.06496  -0.09593  -2.56396
    D7       -0.68241  -0.00014  -0.00411  -0.03950  -0.04361  -0.72602
    D8        2.39069  -0.00006  -0.00238  -0.04552  -0.04790   2.34279
    D9       -2.89484   0.00005  -0.00612  -0.03383  -0.03996  -2.93480
   D10        0.17825   0.00013  -0.00439  -0.03985  -0.04425   0.13401
   D11        1.36120   0.00022  -0.00410  -0.04195  -0.04605   1.31515
   D12       -1.84889   0.00030  -0.00237  -0.04797  -0.05034  -1.89923
   D13        1.88984   0.00196   0.01679   0.06030   0.07711   1.96694
   D14       -2.51859   0.00118   0.01436   0.05354   0.06791  -2.45068
   D15       -0.33725   0.00139   0.01308   0.07262   0.08567  -0.25159
   D16       -1.24229  -0.00086   0.01849   0.01438   0.03288  -1.20942
   D17       -3.06694   0.00004   0.02126   0.01816   0.03940  -3.02754
   D18        0.90078  -0.00072   0.02005  -0.00457   0.01548   0.91626
   D19        1.02232  -0.00168  -0.04693  -0.16829  -0.21526   0.80706
   D20        2.90853  -0.00010  -0.04638  -0.17104  -0.21743   2.69110
   D21       -1.06151  -0.00009  -0.04395  -0.16302  -0.20693  -1.26844
   D22        1.69337   0.00042  -0.00762   0.01792   0.01029   1.70366
   D23       -2.47042  -0.00078  -0.00639   0.01455   0.00815  -2.46227
   D24       -0.35769   0.00054  -0.00595   0.01228   0.00634  -0.35135
   D25        2.48474   0.00008  -0.00269  -0.00154  -0.00421   2.48053
   D26       -1.81091  -0.00003  -0.00310  -0.00252  -0.00565  -1.81656
   D27        0.34485   0.00009  -0.00276  -0.00289  -0.00565   0.33920
   D28       -0.12378   0.00031  -0.00141   0.00928   0.00785  -0.11592
   D29        2.98529  -0.00028   0.00291   0.00879   0.01172   2.99701
   D30        0.07998   0.00000   0.00056  -0.00688  -0.00632   0.07365
   D31        2.18444  -0.00005   0.00097  -0.00832  -0.00736   2.17708
   D32       -2.03226   0.00000   0.00026  -0.00665  -0.00639  -2.03865
   D33       -0.09163   0.00000   0.00010  -0.00439  -0.00429  -0.09592
   D34       -2.21057  -0.00004   0.00007  -0.00425  -0.00417  -2.21475
   D35        2.02754  -0.00005   0.00054  -0.00613  -0.00560   2.02195
   D36        0.94441   0.00155  -0.01061  -0.01361  -0.02425   0.92016
   D37        3.06668   0.00139  -0.01031  -0.01353  -0.02387   3.04280
   D38       -1.16047   0.00063  -0.00951  -0.01535  -0.02489  -1.18536
   D39       -2.18114   0.00123  -0.00050  -0.00941  -0.00988  -2.19102
   D40       -0.05888   0.00107  -0.00020  -0.00933  -0.00950  -0.06838
   D41        1.99716   0.00031   0.00060  -0.01115  -0.01051   1.98665
   D42       -1.79625  -0.00016   0.01794   0.00164   0.01952  -1.77673
   D43        0.33761  -0.00041   0.01679   0.00986   0.02659   0.36420
   D44        2.36480  -0.00024   0.01723   0.00669   0.02386   2.38866
   D45        1.33035   0.00011   0.00847  -0.00219   0.00634   1.33668
   D46       -2.81898  -0.00013   0.00731   0.00603   0.01341  -2.80557
   D47       -0.79178   0.00003   0.00776   0.00286   0.01068  -0.78111
   D48       -1.44584  -0.00088   0.00180  -0.01867  -0.01690  -1.46274
   D49        2.65463  -0.00031   0.00128  -0.00958  -0.00833   2.64630
   D50        0.60597  -0.00015   0.00220  -0.01756  -0.01539   0.59058
   D51        1.26509  -0.00049   0.00831   0.03190   0.04024   1.30532
   D52       -0.91763   0.00008   0.00779   0.04098   0.04880  -0.86883
   D53       -2.96629   0.00023   0.00871   0.03301   0.04175  -2.92454
   D54        2.92875   0.00025   0.00091   0.03287   0.03385   2.96260
   D55       -0.24884  -0.00046   0.00584   0.03217   0.03806  -0.21078
   D56        0.21524   0.00000  -0.00581  -0.01658  -0.02245   0.19280
   D57       -2.96235  -0.00071  -0.00089  -0.01729  -0.01824  -2.98059
   D58        2.97603   0.00001   0.00178   0.01717   0.01898   2.99501
   D59       -0.19934   0.00000   0.00106   0.02118   0.02227  -0.17707
   D60        0.21572  -0.00001  -0.00036  -0.01829  -0.01868   0.19704
   D61       -2.95965  -0.00002  -0.00108  -0.01428  -0.01539  -2.97504
   D62        1.03730   0.00029   0.01350  -0.03802  -0.02453   1.01277
   D63       -3.03630  -0.00033   0.01441  -0.04646  -0.03206  -3.06835
   D64       -1.01510  -0.00044   0.01296  -0.04100  -0.02805  -1.04314
   D65       -1.07041   0.00072   0.01190  -0.03681  -0.02491  -1.09532
   D66        1.13918   0.00010   0.01280  -0.04525  -0.03244   1.10674
   D67       -3.12280  -0.00001   0.01136  -0.03979  -0.02843   3.13195
   D68        3.10767   0.00040   0.01273  -0.03829  -0.02557   3.08211
   D69       -0.96593  -0.00022   0.01363  -0.04673  -0.03309  -0.99902
   D70        1.05528  -0.00033   0.01218  -0.04127  -0.02908   1.02619
   D71        1.14587   0.00156  -0.00150  -0.00679  -0.00829   1.13758
   D72       -0.99189   0.00093  -0.00160  -0.00876  -0.01037  -1.00226
   D73       -3.01632   0.00100  -0.00255  -0.00457  -0.00713  -3.02345
   D74       -3.01938   0.00104  -0.00198  -0.00170  -0.00368  -3.02306
   D75        1.12604   0.00042  -0.00209  -0.00367  -0.00575   1.12028
   D76       -0.89839   0.00049  -0.00304   0.00052  -0.00252  -0.90091
   D77       -0.94997   0.00067  -0.00281   0.00042  -0.00238  -0.95235
   D78       -3.08773   0.00004  -0.00291  -0.00155  -0.00446  -3.09219
   D79        1.17102   0.00011  -0.00386   0.00264  -0.00122   1.16980
   D80       -1.32430   0.00022  -0.00201  -0.01038  -0.01239  -1.33668
   D81        0.82412   0.00013  -0.00163  -0.01249  -0.01412   0.81000
   D82        2.86934   0.00016  -0.00177  -0.01363  -0.01540   2.85395
   D83        2.72844  -0.00014  -0.00269  -0.00218  -0.00488   2.72356
   D84       -1.40633  -0.00024  -0.00231  -0.00430  -0.00662  -1.41294
   D85        0.63889  -0.00020  -0.00245  -0.00543  -0.00789   0.63100
   D86        0.71641   0.00003  -0.00204  -0.00391  -0.00595   0.71046
   D87        2.86483  -0.00007  -0.00166  -0.00603  -0.00768   2.85715
   D88       -1.37313  -0.00003  -0.00180  -0.00716  -0.00895  -1.38209
   D89        1.36685  -0.00036  -0.01060   0.02324   0.01264   1.37948
   D90       -2.79130  -0.00019  -0.01071   0.02439   0.01367  -2.77763
   D91       -0.72356  -0.00006  -0.01024   0.02266   0.01242  -0.71114
   D92       -0.76634  -0.00015  -0.00936   0.01627   0.00690  -0.75943
   D93        1.35870   0.00003  -0.00948   0.01742   0.00794   1.36664
   D94       -2.85674   0.00016  -0.00900   0.01569   0.00669  -2.85006
   D95       -2.79253  -0.00018  -0.01082   0.02230   0.01148  -2.78104
   D96       -0.66749  -0.00001  -0.01093   0.02344   0.01252  -0.65497
   D97        1.40025   0.00012  -0.01045   0.02172   0.01127   1.41152
   D98       -1.13559   0.00003   0.00899  -0.00684   0.00215  -1.13344
   D99        2.02867   0.00001   0.01036  -0.00909   0.00128   2.02995
   D100       2.99496  -0.00017   0.00948  -0.00561   0.00387   2.99883
   D101      -0.12396  -0.00019   0.01086  -0.00786   0.00300  -0.12096
   D102       0.94340  -0.00006   0.00882  -0.00490   0.00393   0.94733
   D103      -2.17552  -0.00008   0.01020  -0.00714   0.00306  -2.17246
   D104      -1.04261   0.00004  -0.00021   0.01272   0.01251  -1.03010
   D105      -3.12773   0.00012  -0.00008   0.01286   0.01278  -3.11495
   D106       1.06111   0.00008  -0.00061   0.01315   0.01254   1.07364
   D107       3.13017  -0.00010  -0.00018   0.01121   0.01103   3.14119
   D108       1.04505  -0.00003  -0.00005   0.01135   0.01130   1.05634
   D109      -1.04930  -0.00007  -0.00058   0.01163   0.01105  -1.03825
   D110       1.05064  -0.00009  -0.00087   0.01259   0.01172   1.06236
   D111      -1.03448  -0.00002  -0.00074   0.01273   0.01199  -1.02249
   D112      -3.12883  -0.00006  -0.00127   0.01302   0.01175  -3.11708
   D113       1.08327   0.00017   0.00023  -0.00336  -0.00313   1.08014
   D114      -3.10831   0.00017   0.00020  -0.00302  -0.00283  -3.11114
   D115      -1.01812   0.00015   0.00032  -0.00330  -0.00299  -1.02111
   D116      -3.06652  -0.00005  -0.00042   0.00046   0.00004  -3.06649
   D117      -0.97492  -0.00005  -0.00045   0.00080   0.00035  -0.97458
   D118       1.11527  -0.00006  -0.00033   0.00052   0.00019   1.11545
   D119      -0.98723  -0.00010   0.00017  -0.00092  -0.00075  -0.98797
   D120       1.10437  -0.00009   0.00014  -0.00058  -0.00044   1.10393
   D121      -3.08862  -0.00011   0.00026  -0.00086  -0.00060  -3.08922
   D122      -3.12294  -0.00002   0.00083  -0.00266  -0.00183  -3.12477
   D123       0.02131  -0.00001   0.00012  -0.00315  -0.00303   0.01828
   D124      -0.00379   0.00000  -0.00053  -0.00044  -0.00097  -0.00476
   D125       3.14046   0.00002  -0.00124  -0.00093  -0.00217   3.13830
   D126       3.12135   0.00003  -0.00096   0.00246   0.00150   3.12286
   D127      -0.02368   0.00004  -0.00099   0.00344   0.00245  -0.02123
   D128       0.00229   0.00000   0.00042   0.00018   0.00059   0.00288
   D129       3.14043   0.00001   0.00039   0.00115   0.00154  -3.14121
   D130       2.01267  -0.00002   0.00030  -0.01863  -0.01833   1.99434
   D131      -0.08640  -0.00007   0.00089  -0.02105  -0.02015  -0.10655
   D132      -2.17401  -0.00002   0.00041  -0.02009  -0.01969  -2.19369
   D133      -0.01678   0.00001   0.00099  -0.01704  -0.01605  -0.03283
   D134      -2.11584  -0.00004   0.00158  -0.01946  -0.01787  -2.13371
   D135       2.07973   0.00001   0.00110  -0.01850  -0.01741   2.06233
   D136      -2.15100   0.00004   0.00147  -0.01769  -0.01622  -2.16722
   D137       2.03311  -0.00001   0.00207  -0.02011  -0.01803   2.01508
   D138      -0.05449   0.00004   0.00158  -0.01915  -0.01757  -0.07206
   D139      -2.03882   0.00006  -0.00042   0.01565   0.01523  -2.02359
   D140       2.19314   0.00009  -0.00015   0.01462   0.01448   2.20762
   D141       0.02991   0.00007  -0.00038   0.01519   0.01480   0.04471
   D142      -0.03636  -0.00001  -0.00098   0.01510   0.01412  -0.02224
   D143      -2.08759   0.00002  -0.00070   0.01407   0.01337  -2.07422
   D144       2.03236   0.00000  -0.00094   0.01464   0.01370   2.04606
   D145       2.10307  -0.00009  -0.00164   0.01611   0.01447   2.11754
   D146       0.05185  -0.00006  -0.00137   0.01508   0.01372   0.06556
   D147      -2.11138  -0.00008  -0.00160   0.01565   0.01404  -2.09734
   D148       3.09770  -0.00005   0.00140  -0.00453  -0.00313   3.09457
   D149      -0.02489  -0.00001   0.00177  -0.00546  -0.00370  -0.02859
   D150       0.02182  -0.00009  -0.00024   0.00117   0.00092   0.02274
   D151      -3.10077  -0.00005   0.00012   0.00023   0.00035  -3.10042
   D152      -3.10204   0.00004  -0.00247   0.00559   0.00311  -3.09892
   D153       0.02036   0.00006  -0.00079   0.00472   0.00393   0.02429
   D154      -0.02706   0.00012  -0.00082  -0.00021  -0.00103  -0.02809
   D155       3.09534   0.00014   0.00086  -0.00108  -0.00021   3.09513
   D156       0.06473  -0.00001  -0.00069   0.01366   0.01297   0.07770
   D157       2.12037  -0.00001  -0.00056   0.01254   0.01198   2.13234
   D158      -2.00163   0.00002  -0.00059   0.01339   0.01280  -1.98883
   D159       2.15986  -0.00005  -0.00064   0.01447   0.01383   2.17369
   D160      -2.06768  -0.00006  -0.00051   0.01335   0.01283  -2.05485
   D161       0.09350  -0.00003  -0.00054   0.01420   0.01366   0.10716
   D162      -2.01996   0.00006  -0.00124   0.01660   0.01537  -2.00460
   D163       0.03567   0.00005  -0.00111   0.01548   0.01437   0.05004
   D164       2.19686   0.00008  -0.00114   0.01633   0.01520   2.21206
   D165       0.00291   0.00000   0.00031   0.00027   0.00058   0.00350
   D166      -3.13602   0.00000  -0.00011   0.00123   0.00112  -3.13490
   D167      -3.14135  -0.00002   0.00102   0.00077   0.00179  -3.13956
   D168       0.00290  -0.00002   0.00060   0.00173   0.00233   0.00523
   D169       0.00011   0.00000  -0.00008   0.00025   0.00017   0.00028
   D170       3.13871   0.00001  -0.00014   0.00060   0.00046   3.13917
   D171      -3.13804  -0.00001  -0.00005  -0.00072  -0.00077  -3.13882
   D172       0.00055   0.00000  -0.00011  -0.00037  -0.00048   0.00007
   D173      -0.00029   0.00002   0.00090  -0.00148  -0.00058  -0.00086
   D174      -3.13699   0.00001   0.00047   0.00034   0.00081  -3.13618
   D175       3.12222  -0.00002   0.00054  -0.00055   0.00000   3.12222
   D176      -0.01448  -0.00002   0.00011   0.00128   0.00139  -0.01309
   D177       0.01069  -0.00008   0.00120  -0.00039   0.00081   0.01150
   D178      -3.13561  -0.00006   0.00171  -0.00110   0.00062  -3.13499
   D179      -3.11170  -0.00010  -0.00048   0.00045  -0.00003  -3.11173
   D180       0.02518  -0.00008   0.00004  -0.00026  -0.00022   0.02496
   D181      -0.00049   0.00000   0.00003   0.00016   0.00019  -0.00030
   D182      -3.13974  -0.00001  -0.00011   0.00067   0.00056  -3.13918
   D183       3.13843   0.00000   0.00045  -0.00080  -0.00035   3.13808
   D184      -0.00082  -0.00001   0.00031  -0.00029   0.00002  -0.00079
   D185      -0.00102   0.00000  -0.00015  -0.00042  -0.00057  -0.00158
   D186       3.13823   0.00001  -0.00001  -0.00093  -0.00094   3.13729
   D187      -3.13961  -0.00001  -0.00009  -0.00077  -0.00086  -3.14047
   D188      -0.00036   0.00000   0.00005  -0.00128  -0.00123  -0.00159
   D189       3.09229   0.00002  -0.00122   0.00474   0.00351   3.09580
   D190      -0.01647   0.00003  -0.00051   0.00081   0.00029  -0.01618
   D191      -0.05421   0.00002  -0.00079   0.00291   0.00212  -0.05208
   D192       3.12022   0.00004  -0.00008  -0.00102  -0.00110   3.11912
   D193      -3.09739   0.00001   0.00020  -0.00381  -0.00362  -3.10101
   D194       0.01138   0.00000  -0.00051   0.00011  -0.00041   0.01097
   D195       0.04893  -0.00001  -0.00032  -0.00310  -0.00343   0.04550
   D196      -3.12549  -0.00002  -0.00104   0.00082  -0.00022  -3.12570
         Item               Value     Threshold  Converged?
 Maximum Force            0.005570     0.000450     NO 
 RMS     Force            0.000590     0.000300     NO 
 Maximum Displacement     0.720142     0.001800     NO 
 RMS     Displacement     0.145049     0.001200     NO 
 Predicted change in Energy=-3.325409D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.279245   -1.717347   -0.331085
      2         15           0       -0.015959   -1.335089    2.610277
      3          8           0        0.259288   -1.210955    1.013573
      4          8           0        3.871792   -0.188805   -0.709168
      5          8           0        7.206681    0.028626   -1.142846
      6          8           0       -4.198091   -2.529094   -1.029149
      7          8           0       -3.108693   -2.049404    1.036852
      8          8           0       -0.801533   -2.694448    2.779767
      9          8           0        1.443226   -1.687676    3.109034
     10          8           0        3.026136    0.167120    1.367136
     11          8           0       -0.657456   -0.117612    3.086160
     12          7           0       -1.822040   -1.768289   -1.087942
     13          7           0        1.790217    0.750548   -0.560029
     14          7           0       -5.024654    3.876785   -0.761624
     15          6           0       -0.393106   -0.188882    0.304822
     16          6           0        0.552998    1.047599    0.124471
     17          6           0       -0.831775   -0.727192   -1.074812
     18          6           0       -1.451977   -2.965700   -1.812332
     19          6           0       -0.229043    2.182251   -0.561200
     20          6           0       -0.466898   -3.902051   -1.088955
     21          6           0        0.353282    3.520307   -0.270164
     22          6           0        5.119335   -0.569830   -0.101687
     23          6           0       -3.739229   -0.122094   -0.446149
     24          6           0       -1.172440   -4.743948   -0.048354
     25          6           0        0.208557   -4.789783   -2.113273
     26          6           0        5.642633   -1.782792   -0.878373
     27          6           0        2.866892    0.241809    0.133142
     28          6           0        6.151070    0.544046   -0.330778
     29          6           0        6.920646   -1.311049   -1.558964
     30          6           0        0.347428    4.023209    1.037598
     31          6           0        0.888016    4.299143   -1.302477
     32          6           0       -4.213357    0.396987   -1.662623
     33          6           0       -3.752514    0.728091    0.673249
     34          6           0        0.874914    5.284763    1.305545
     35          6           0        1.412922    5.561990   -1.030927
     36          6           0       -4.654732    1.699931   -1.781129
     37          6           0       -4.181329    2.038568    0.588296
     38          6           0        1.408132    6.056190    0.272718
     39          6           0       -4.640639    2.565243   -0.651066
     40          1           0       -1.289238    0.154779    0.903965
     41          1           0        0.829935    1.400532    1.169109
     42          1           0        0.096678   -1.098724   -1.594836
     43          1           0       -1.234639    0.156708   -1.653429
     44          1           0       -2.391891   -3.543994   -2.059196
     45          1           0       -0.984889   -2.660171   -2.793657
     46          1           0       -0.269372    2.014736   -1.670994
     47          1           0       -1.286752    2.152462   -0.176064
     48          1           0        0.319809   -3.277825   -0.576020
     49          1           0        1.762122    0.607643   -1.542062
     50          1           0        4.976297   -0.789797    0.987930
     51          1           0       -1.673102   -4.093838    0.711515
     52          1           0       -0.436540   -5.394733    0.482533
     53          1           0       -1.944671   -5.397231   -0.522529
     54          1           0        0.795626   -4.178312   -2.839700
     55          1           0        0.904435   -5.498496   -1.603434
     56          1           0       -0.548415   -5.384131   -2.679343
     57          1           0        4.889296   -2.126825   -1.629039
     58          1           0        5.847296   -2.627805   -0.176836
     59          1           0        6.615329    0.879445    0.631543
     60          1           0        5.703495    1.416881   -0.871064
     61          1           0        7.809315   -1.928273   -1.269830
     62          1           0        6.818893   -1.295691   -2.674829
     63          1           0       -0.074133    3.418997    1.856568
     64          1           0        0.897434    3.914428   -2.332936
     65          1           0       -4.248676   -0.266291   -2.545939
     66          1           0       -3.425999    0.331601    1.655960
     67          1           0        0.872287    5.669804    2.336086
     68          1           0        1.833497    6.167202   -1.847205
     69          1           0       -5.023245    2.066336   -2.750577
     70          1           0       -4.170136    2.673132    1.487353
     71          1           0        1.826068    7.050660    0.486394
     72          1           0       -1.701804   -2.738352    2.441858
     73          1           0        2.156300   -1.153623    2.750213
     74          1           0       -5.125811    4.422776    0.057617
     75          1           0       -5.471680    4.183700   -1.589102
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0959634      0.0684792      0.0494795
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2742.6120655182 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.690541624720     A.U. after   14 cycles
             Convg  =    0.7320D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.001030413   -0.000543876   -0.001950180
      2       15           0.000560123    0.001978466    0.000354474
      3        8          -0.001272504   -0.000637999    0.000717597
      4        8          -0.000155695    0.000102971   -0.000425422
      5        8          -0.000063895   -0.000121650    0.000068659
      6        8           0.000031879    0.000088761   -0.000098238
      7        8          -0.000784011   -0.000530493    0.000090748
      8        8          -0.000733721    0.000537631   -0.000921477
      9        8           0.000608454   -0.000061875    0.001211320
     10        8          -0.000849592   -0.001380564   -0.002072666
     11        8           0.000812564    0.000290011    0.000549019
     12        7           0.000174671    0.000572586    0.000940206
     13        7          -0.002023203    0.000508486    0.002000359
     14        7           0.000018213    0.000610089   -0.000060355
     15        6           0.000070822   -0.000237794    0.000087140
     16        6          -0.000185776    0.001974065    0.000258948
     17        6           0.001302200    0.000257500   -0.000399997
     18        6          -0.000250899   -0.000317001    0.000632862
     19        6          -0.000005150   -0.000564424    0.000249825
     20        6           0.000528519   -0.000322548    0.000001278
     21        6          -0.000103091   -0.000010369    0.000040432
     22        6           0.000355959   -0.000263118    0.000074269
     23        6          -0.000353547    0.000155942   -0.000561964
     24        6           0.000165418   -0.000592287   -0.000235485
     25        6          -0.000028423    0.000037653    0.000022008
     26        6           0.000149612    0.000027129    0.000252239
     27        6           0.001598028   -0.000239310    0.000492280
     28        6          -0.000291941    0.000056830   -0.000201563
     29        6          -0.000051267   -0.000155985    0.000045967
     30        6           0.000217481   -0.000020742   -0.000299750
     31        6          -0.000012639    0.000225376    0.000098873
     32        6          -0.000167973    0.000332761    0.000055919
     33        6          -0.000016861    0.000603787    0.000236218
     34        6           0.000005593    0.000086639    0.000179354
     35        6           0.000018681    0.000024366    0.000030225
     36        6           0.000214676   -0.000205640   -0.000124408
     37        6           0.000100233   -0.000026588    0.000049806
     38        6          -0.000154693   -0.000080339   -0.000027460
     39        6           0.000045477   -0.000940597    0.000143785
     40        1          -0.000398769   -0.001043510    0.000223660
     41        1           0.000182534   -0.000447568   -0.000762723
     42        1           0.000071914    0.000103517   -0.000621739
     43        1           0.001002214    0.000640248   -0.000396307
     44        1          -0.000484694    0.000033054    0.000613867
     45        1           0.000334250   -0.000370762   -0.000265402
     46        1           0.000129542   -0.000586807    0.000101868
     47        1          -0.000462367   -0.000075276   -0.000063215
     48        1          -0.000210642    0.000118202    0.000296471
     49        1           0.000262092    0.000065502   -0.000620695
     50        1           0.000151452    0.000115238    0.000248164
     51        1          -0.000013519   -0.000118414    0.000048694
     52        1          -0.000071767    0.000092699   -0.000050055
     53        1          -0.000126026   -0.000088134   -0.000023328
     54        1          -0.000106499   -0.000034817   -0.000122885
     55        1          -0.000096601    0.000157982    0.000012840
     56        1           0.000135678    0.000051609   -0.000092918
     57        1           0.000282403    0.000011277   -0.000135359
     58        1           0.000009534   -0.000021929    0.000043874
     59        1          -0.000052373    0.000081728   -0.000121939
     60        1           0.000078796   -0.000258908   -0.000066760
     61        1          -0.000149488    0.000183629   -0.000070889
     62        1          -0.000089000   -0.000114390    0.000073857
     63        1          -0.000003550    0.000083053   -0.000129801
     64        1           0.000009901   -0.000008298   -0.000045759
     65        1           0.000009866   -0.000040869   -0.000073875
     66        1          -0.000541544   -0.000003202   -0.000376975
     67        1          -0.000006736   -0.000071972   -0.000000360
     68        1           0.000007337   -0.000004774   -0.000079410
     69        1          -0.000040418    0.000019129   -0.000054809
     70        1          -0.000035429    0.000047982    0.000115102
     71        1           0.000023491   -0.000013226    0.000062107
     72        1          -0.000213599   -0.000939937    0.000963934
     73        1          -0.000012940    0.000714363   -0.000038401
     74        1           0.000088821    0.000237522   -0.000278695
     75        1          -0.000167997    0.000268208    0.000183021
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002072666 RMS     0.000507611

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004344268 RMS     0.000673329
 Search for a local minimum.
 Step number  33 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   31   32   33
 DE= -1.04D-04 DEPred=-3.33D-04 R= 3.11D-01
 Trust test= 3.11D-01 RLast= 5.03D-01 DXMaxT set to 1.35D+00
     Eigenvalues ---    0.00125   0.00187   0.00237   0.00332   0.00375
     Eigenvalues ---    0.00383   0.00440   0.00543   0.00625   0.00795
     Eigenvalues ---    0.00820   0.00870   0.00969   0.01316   0.01397
     Eigenvalues ---    0.01444   0.01554   0.01559   0.01579   0.01652
     Eigenvalues ---    0.01834   0.01891   0.01972   0.02110   0.02135
     Eigenvalues ---    0.02147   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02157
     Eigenvalues ---    0.02158   0.02160   0.02163   0.02189   0.02224
     Eigenvalues ---    0.02735   0.02969   0.03271   0.03484   0.03612
     Eigenvalues ---    0.03903   0.04103   0.04136   0.04385   0.04582
     Eigenvalues ---    0.04690   0.04886   0.04915   0.05096   0.05176
     Eigenvalues ---    0.05349   0.05384   0.05425   0.05571   0.05585
     Eigenvalues ---    0.05591   0.05678   0.05684   0.05760   0.05848
     Eigenvalues ---    0.05912   0.06171   0.06539   0.06623   0.06987
     Eigenvalues ---    0.07261   0.07381   0.08520   0.08676   0.09315
     Eigenvalues ---    0.09792   0.10009   0.10344   0.10977   0.11059
     Eigenvalues ---    0.11544   0.11573   0.11679   0.11886   0.12806
     Eigenvalues ---    0.13502   0.13777   0.13862   0.14359   0.14877
     Eigenvalues ---    0.15421   0.15850   0.15917   0.15977   0.15987
     Eigenvalues ---    0.15992   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16007   0.16011
     Eigenvalues ---    0.16019   0.16030   0.16041   0.16107   0.16223
     Eigenvalues ---    0.16572   0.16716   0.17068   0.17689   0.17957
     Eigenvalues ---    0.19451   0.20599   0.20897   0.21112   0.21584
     Eigenvalues ---    0.21994   0.21997   0.22001   0.22121   0.22313
     Eigenvalues ---    0.22797   0.22943   0.23436   0.23553   0.23990
     Eigenvalues ---    0.24720   0.24881   0.24975   0.24988   0.25217
     Eigenvalues ---    0.25468   0.26846   0.28179   0.28965   0.29234
     Eigenvalues ---    0.29448   0.29525   0.29716   0.30559   0.30951
     Eigenvalues ---    0.31190   0.31647   0.32332   0.33438   0.33649
     Eigenvalues ---    0.33931   0.33958   0.34057   0.34077   0.34122
     Eigenvalues ---    0.34148   0.34181   0.34199   0.34211   0.34219
     Eigenvalues ---    0.34232   0.34237   0.34250   0.34333   0.34374
     Eigenvalues ---    0.34390   0.34450   0.34485   0.34602   0.34781
     Eigenvalues ---    0.35071   0.35160   0.35172   0.35184   0.35211
     Eigenvalues ---    0.35228   0.35255   0.35269   0.35277   0.35394
     Eigenvalues ---    0.36078   0.38043   0.38942   0.39235   0.39487
     Eigenvalues ---    0.41968   0.42124   0.42284   0.42431   0.43738
     Eigenvalues ---    0.44462   0.45302   0.45502   0.45752   0.45985
     Eigenvalues ---    0.46411   0.46460   0.46464   0.46474   0.46495
     Eigenvalues ---    0.46506   0.46777   0.47228   0.47642   0.48741
     Eigenvalues ---    0.49450   0.50392   0.51003   0.51414   0.58796
     Eigenvalues ---    0.61921   0.67891   0.75446   0.77124   0.89712
     Eigenvalues ---    0.91528   0.94374   1.05667   1.612101000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30
 RFO step:  Lambda=-2.43202385D-04.
 DIIS coeffs:      0.62061      0.54270     -0.16782      0.00451
 Iteration  1 RMS(Cart)=  0.03277972 RMS(Int)=  0.00022727
 Iteration  2 RMS(Cart)=  0.00059127 RMS(Int)=  0.00001879
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00001879
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66612   0.00010   0.00007   0.00035   0.00042   2.66655
    R2        2.67955   0.00006   0.00044  -0.00042   0.00002   2.67957
    R3        3.10449  -0.00223  -0.00084  -0.00018  -0.00102   3.10347
    R4        3.14494  -0.00119   0.00163  -0.00059   0.00105   3.14598
    R5        3.07081   0.00259  -0.00103  -0.00120  -0.00224   3.06857
    R6        2.98416  -0.00091   0.00031   0.00096   0.00127   2.98542
    R7        2.98929  -0.00018   0.00063  -0.00083  -0.00020   2.98909
    R8        2.75164   0.00018  -0.00021   0.00046   0.00024   2.75188
    R9        2.65409   0.00254   0.00102   0.00234   0.00336   2.65745
   R10        2.71922  -0.00048  -0.00073   0.00044  -0.00030   2.71893
   R11        2.60805  -0.00003   0.00039  -0.00028   0.00011   2.60816
   R12        2.69869  -0.00018   0.00031   0.00011   0.00042   2.69911
   R13        2.70548  -0.00001   0.00027   0.00038   0.00065   2.70613
   R14        1.81905  -0.00013   0.00006  -0.00109  -0.00102   1.81803
   R15        1.81496  -0.00030  -0.00023  -0.00117  -0.00140   1.81356
   R16        2.35548  -0.00198  -0.00078  -0.00018  -0.00096   2.35452
   R17        2.71535  -0.00097   0.00003  -0.00044  -0.00041   2.71494
   R18        2.73553  -0.00158  -0.00015  -0.00023  -0.00038   2.73514
   R19        2.73031   0.00046  -0.00055  -0.00238  -0.00294   2.72737
   R20        2.60380  -0.00232   0.00090  -0.00238  -0.00149   2.60231
   R21        1.87607   0.00066   0.00070  -0.00155  -0.00085   1.87522
   R22        2.59095  -0.00113   0.00046  -0.00047  -0.00001   2.59094
   R23        1.87025  -0.00036   0.00002  -0.00004  -0.00002   1.87023
   R24        1.86954  -0.00035   0.00007  -0.00007  -0.00001   1.86953
   R25        2.96182   0.00158  -0.00027   0.00405   0.00378   2.96561
   R26        2.91875   0.00294  -0.00071   0.00309   0.00238   2.92114
   R27        2.13809   0.00030   0.00011   0.00033   0.00044   2.13853
   R28        2.90869   0.00074   0.00080  -0.00151  -0.00070   2.90798
   R29        2.14842  -0.00071   0.00017  -0.00128  -0.00111   2.14731
   R30        2.13002   0.00043   0.00068  -0.00117  -0.00049   2.12953
   R31        2.13662  -0.00020  -0.00024   0.00110   0.00086   2.13749
   R32        2.90945  -0.00069  -0.00052   0.00100   0.00048   2.90992
   R33        2.13698  -0.00050   0.00019  -0.00091  -0.00072   2.13626
   R34        2.13340   0.00027   0.00020   0.00040   0.00060   2.13400
   R35        2.81195  -0.00020   0.00009  -0.00113  -0.00103   2.81092
   R36        2.12233  -0.00004  -0.00073   0.00221   0.00149   2.12382
   R37        2.12791  -0.00041  -0.00049   0.00036  -0.00014   2.12777
   R38        2.85932  -0.00061   0.00068  -0.00142  -0.00074   2.85858
   R39        2.86188   0.00028  -0.00012   0.00057   0.00045   2.86233
   R40        2.13101   0.00025   0.00016   0.00037   0.00053   2.13155
   R41        2.64777  -0.00036   0.00001  -0.00037  -0.00036   2.64741
   R42        2.64440  -0.00017  -0.00019   0.00024   0.00004   2.64444
   R43        2.89588  -0.00012   0.00015   0.00080   0.00094   2.89682
   R44        2.90162   0.00040   0.00021   0.00081   0.00101   2.90264
   R45        2.11794   0.00027   0.00076  -0.00160  -0.00084   2.11710
   R46        2.65508  -0.00020   0.00002  -0.00014  -0.00012   2.65496
   R47        2.65642  -0.00036  -0.00010  -0.00016  -0.00026   2.65617
   R48        2.11338   0.00010   0.00014  -0.00012   0.00002   2.11339
   R49        2.11017   0.00010   0.00023  -0.00077  -0.00054   2.10963
   R50        2.11105  -0.00013   0.00005  -0.00025  -0.00020   2.11086
   R51        2.10960   0.00015   0.00017  -0.00027  -0.00010   2.10950
   R52        2.10978   0.00018   0.00025  -0.00053  -0.00028   2.10950
   R53        2.10998   0.00017   0.00017  -0.00026  -0.00010   2.10988
   R54        2.87776   0.00033   0.00047   0.00003   0.00050   2.87826
   R55        2.11225   0.00031   0.00073  -0.00095  -0.00022   2.11203
   R56        2.11116   0.00000  -0.00021   0.00067   0.00045   2.11162
   R57        2.11623  -0.00006   0.00003  -0.00004  -0.00001   2.11622
   R58        2.11622   0.00028   0.00055  -0.00050   0.00004   2.11626
   R59        2.11641   0.00024   0.00048  -0.00034   0.00014   2.11655
   R60        2.11763  -0.00007   0.00000   0.00025   0.00025   2.11788
   R61        2.63314   0.00007   0.00009  -0.00023  -0.00014   2.63300
   R62        2.08170  -0.00005   0.00015  -0.00047  -0.00032   2.08138
   R63        2.63483   0.00008   0.00004  -0.00003   0.00001   2.63484
   R64        2.07865   0.00004   0.00001   0.00004   0.00005   2.07870
   R65        2.60927   0.00007   0.00035  -0.00007   0.00028   2.60955
   R66        2.08849   0.00005   0.00018  -0.00019  -0.00001   2.08849
   R67        2.61059  -0.00006   0.00018   0.00002   0.00021   2.61080
   R68        2.09541  -0.00007  -0.00047   0.00059   0.00012   2.09554
   R69        2.63625   0.00009   0.00003   0.00014   0.00017   2.63642
   R70        2.07894   0.00001   0.00002   0.00005   0.00007   2.07901
   R71        2.63463   0.00014   0.00007   0.00001   0.00009   2.63471
   R72        2.07825   0.00006   0.00007  -0.00011  -0.00004   2.07820
   R73        2.68979   0.00017  -0.00012   0.00004  -0.00008   2.68971
   R74        2.07860   0.00001   0.00005  -0.00002   0.00002   2.07862
   R75        2.68871   0.00019   0.00012  -0.00064  -0.00053   2.68818
   R76        2.07964   0.00009   0.00002  -0.00003  -0.00001   2.07964
   R77        2.07810   0.00001   0.00005  -0.00005  -0.00001   2.07809
    A1        2.00526   0.00031   0.00016  -0.00269  -0.00253   2.00273
    A2        1.90911   0.00082   0.00007  -0.00003   0.00004   1.90914
    A3        1.91484   0.00053  -0.00130   0.00290   0.00161   1.91645
    A4        1.90763  -0.00047  -0.00143  -0.00002  -0.00146   1.90617
    A5        1.90119  -0.00005   0.00118   0.00074   0.00191   1.90310
    A6        1.81629  -0.00131   0.00147  -0.00071   0.00075   1.81704
    A7        1.82914  -0.00023  -0.00134  -0.00329  -0.00462   1.82452
    A8        1.74222   0.00192   0.00231   0.00342   0.00570   1.74792
    A9        1.90909   0.00016   0.00629  -0.00214   0.00409   1.91319
   A10        1.80614  -0.00119   0.00268  -0.00304  -0.00035   1.80579
   A11        2.05500  -0.00074  -0.00094  -0.00662  -0.00754   2.04746
   A12        2.08255   0.00043  -0.00801   0.01166   0.00362   2.08618
   A13        2.06321   0.00307  -0.00204   0.00012  -0.00192   2.06130
   A14        2.04455  -0.00083  -0.00182   0.00102  -0.00081   2.04374
   A15        1.93405  -0.00009   0.00014  -0.00007   0.00006   1.93411
   A16        2.05651  -0.00139  -0.00219   0.00390   0.00172   2.05823
   A17        2.02989   0.00094  -0.00165   0.00029  -0.00136   2.02852
   A18        2.19521  -0.00062  -0.00183   0.00382   0.00190   2.19711
   A19        2.07482   0.00016   0.00188  -0.00099   0.00079   2.07561
   A20        2.01277   0.00046   0.00015  -0.00235  -0.00230   2.01047
   A21        2.10215   0.00434  -0.00434   0.00380  -0.00039   2.10177
   A22        2.06462  -0.00233  -0.00089  -0.00026  -0.00099   2.06363
   A23        2.05624  -0.00165  -0.00167   0.00241   0.00090   2.05714
   A24        2.08243  -0.00007  -0.00144  -0.00028  -0.00166   2.08077
   A25        2.08376  -0.00007  -0.00157  -0.00008  -0.00160   2.08216
   A26        2.06579   0.00011  -0.00163   0.00045  -0.00112   2.06467
   A27        1.93027   0.00286  -0.00252  -0.00207  -0.00459   1.92568
   A28        1.90610  -0.00116   0.00007   0.00064   0.00071   1.90681
   A29        1.89834  -0.00067   0.00225   0.00157   0.00382   1.90216
   A30        1.92156  -0.00141   0.00159  -0.00112   0.00047   1.92203
   A31        1.87488  -0.00054  -0.00028  -0.00024  -0.00052   1.87435
   A32        1.93256   0.00098  -0.00113   0.00123   0.00009   1.93265
   A33        1.99240   0.00184   0.00050   0.00091   0.00141   1.99381
   A34        1.95583  -0.00171   0.00101  -0.00175  -0.00075   1.95508
   A35        1.86560   0.00037  -0.00180  -0.00193  -0.00374   1.86186
   A36        1.90299  -0.00049   0.00141   0.00203   0.00344   1.90643
   A37        1.86107   0.00032  -0.00042   0.00070   0.00028   1.86135
   A38        1.87994  -0.00033  -0.00096   0.00002  -0.00095   1.87899
   A39        2.04476   0.00032   0.00040   0.00285   0.00325   2.04801
   A40        1.90142  -0.00011  -0.00083  -0.00031  -0.00115   1.90027
   A41        1.89250  -0.00118   0.00034  -0.00346  -0.00312   1.88938
   A42        1.86820  -0.00020  -0.00011   0.00126   0.00114   1.86934
   A43        1.86069   0.00125  -0.00045   0.00185   0.00141   1.86210
   A44        1.89133  -0.00006   0.00072  -0.00252  -0.00181   1.88952
   A45        2.01697  -0.00035   0.00016  -0.00233  -0.00216   2.01481
   A46        1.89628  -0.00007  -0.00032   0.00007  -0.00025   1.89603
   A47        1.89324   0.00002  -0.00051   0.00337   0.00285   1.89610
   A48        1.90007  -0.00010  -0.00120   0.00058  -0.00062   1.89945
   A49        1.88418   0.00050   0.00080   0.00030   0.00110   1.88528
   A50        1.86766   0.00003   0.00118  -0.00202  -0.00084   1.86682
   A51        1.95726  -0.00065  -0.00090   0.00110   0.00020   1.95745
   A52        1.92675   0.00071   0.00046   0.00152   0.00198   1.92874
   A53        1.88114   0.00014   0.00014  -0.00064  -0.00050   1.88064
   A54        1.91925  -0.00016   0.00070  -0.00237  -0.00168   1.91758
   A55        1.90127   0.00010  -0.00046  -0.00024  -0.00071   1.90056
   A56        1.87581  -0.00012   0.00008   0.00064   0.00072   1.87652
   A57        1.94247  -0.00065  -0.00034  -0.00009  -0.00043   1.94204
   A58        1.90083   0.00030  -0.00028   0.00076   0.00048   1.90131
   A59        1.90014   0.00024   0.00053   0.00039   0.00091   1.90105
   A60        1.92514   0.00027   0.00014   0.00000   0.00014   1.92528
   A61        1.89703   0.00000   0.00014  -0.00114  -0.00099   1.89604
   A62        1.89756  -0.00015  -0.00018   0.00008  -0.00010   1.89746
   A63        2.09864  -0.00029  -0.00079   0.00150   0.00072   2.09935
   A64        2.10103   0.00020   0.00042  -0.00063  -0.00021   2.10082
   A65        2.08332   0.00009   0.00037  -0.00087  -0.00050   2.08281
   A66        1.86678  -0.00010   0.00014   0.00002   0.00017   1.86695
   A67        1.90443   0.00011   0.00082   0.00005   0.00088   1.90531
   A68        1.93024  -0.00007  -0.00100  -0.00006  -0.00106   1.92918
   A69        1.84328  -0.00003   0.00026  -0.00007   0.00015   1.84343
   A70        1.96165   0.00001   0.00000  -0.00014  -0.00013   1.96152
   A71        1.95324   0.00008  -0.00012   0.00020   0.00009   1.95332
   A72        2.10281   0.00046  -0.00013   0.00086   0.00074   2.10355
   A73        2.12621  -0.00099   0.00011  -0.00107  -0.00095   2.12525
   A74        2.05198   0.00053   0.00008   0.00015   0.00022   2.05220
   A75        1.93113  -0.00008   0.00072  -0.00038   0.00034   1.93147
   A76        1.92191  -0.00004  -0.00003  -0.00068  -0.00071   1.92120
   A77        1.93457  -0.00009  -0.00027   0.00014  -0.00013   1.93444
   A78        1.88682   0.00008  -0.00020   0.00117   0.00097   1.88779
   A79        1.89535   0.00008  -0.00017  -0.00014  -0.00031   1.89503
   A80        1.89288   0.00005  -0.00006  -0.00007  -0.00013   1.89275
   A81        1.93221   0.00006  -0.00003   0.00017   0.00014   1.93235
   A82        1.91902   0.00002  -0.00009  -0.00008  -0.00016   1.91886
   A83        1.93110   0.00003   0.00018  -0.00037  -0.00019   1.93091
   A84        1.89344  -0.00005   0.00000   0.00009   0.00009   1.89353
   A85        1.89462  -0.00003  -0.00003   0.00012   0.00009   1.89471
   A86        1.89250  -0.00002  -0.00003   0.00007   0.00004   1.89254
   A87        1.84201  -0.00010  -0.00001   0.00004  -0.00001   1.84199
   A88        1.93248   0.00000  -0.00010  -0.00062  -0.00071   1.93177
   A89        1.92089   0.00002   0.00078  -0.00023   0.00056   1.92145
   A90        1.93994   0.00009  -0.00047   0.00113   0.00067   1.94061
   A91        1.94036   0.00001   0.00021   0.00038   0.00061   1.94097
   A92        1.88850  -0.00002  -0.00037  -0.00069  -0.00106   1.88744
   A93        2.08574  -0.00048   0.00024  -0.00056  -0.00032   2.08542
   A94        1.95749  -0.00075   0.00022  -0.00164  -0.00143   1.95606
   A95        2.23953   0.00119  -0.00048   0.00234   0.00186   2.24139
   A96        1.89621   0.00010  -0.00028  -0.00014  -0.00045   1.89576
   A97        1.86534  -0.00012  -0.00023  -0.00038  -0.00060   1.86474
   A98        1.87799  -0.00002   0.00034   0.00084   0.00119   1.87918
   A99        1.94724   0.00001   0.00063  -0.00026   0.00038   1.94762
   A100       1.94856   0.00000  -0.00020  -0.00007  -0.00026   1.94830
   A101       1.92500   0.00002  -0.00028   0.00003  -0.00025   1.92475
   A102       1.90460   0.00013   0.00003   0.00038   0.00039   1.90500
   A103       1.85681  -0.00002   0.00030   0.00006   0.00037   1.85718
   A104       1.86998  -0.00016  -0.00010  -0.00012  -0.00022   1.86976
   A105       1.96039   0.00000  -0.00021   0.00041   0.00021   1.96060
   A106       1.95312   0.00005   0.00044  -0.00093  -0.00049   1.95263
   A107       1.91418  -0.00001  -0.00047   0.00023  -0.00024   1.91395
   A108       2.09770   0.00012  -0.00016   0.00069   0.00053   2.09823
   A109       2.09282  -0.00019  -0.00006  -0.00038  -0.00044   2.09238
   A110       2.09266   0.00008   0.00022  -0.00030  -0.00009   2.09258
   A111       2.09935  -0.00004  -0.00025   0.00054   0.00029   2.09964
   A112       2.09405   0.00004  -0.00004   0.00043   0.00039   2.09443
   A113       2.08979   0.00001   0.00029  -0.00097  -0.00067   2.08911
   A114       2.13035  -0.00022  -0.00019   0.00004  -0.00015   2.13019
   A115       2.07266   0.00018   0.00005   0.00011   0.00017   2.07282
   A116       2.08004   0.00004   0.00013  -0.00017  -0.00004   2.08000
   A117       2.12667  -0.00019   0.00019  -0.00023  -0.00005   2.12662
   A118       2.07909  -0.00006  -0.00036   0.00044   0.00008   2.07918
   A119       2.07727   0.00025   0.00016  -0.00016   0.00000   2.07728
   A120       2.09784  -0.00009  -0.00009   0.00001  -0.00008   2.09776
   A121       2.08991   0.00011  -0.00007   0.00059   0.00052   2.09043
   A122       2.09543  -0.00002   0.00016  -0.00060  -0.00044   2.09499
   A123       2.09656   0.00001   0.00005  -0.00003   0.00002   2.09658
   A124       2.09191  -0.00006   0.00008  -0.00060  -0.00052   2.09139
   A125       2.09471   0.00005  -0.00013   0.00064   0.00051   2.09522
   A126       2.09712  -0.00018   0.00004  -0.00012  -0.00008   2.09704
   A127       2.09102   0.00005  -0.00023   0.00049   0.00026   2.09128
   A128       2.09503   0.00013   0.00019  -0.00038  -0.00018   2.09484
   A129       2.10008  -0.00012  -0.00028   0.00028  -0.00001   2.10008
   A130       2.08701  -0.00003   0.00020  -0.00035  -0.00015   2.08686
   A131       2.09609   0.00016   0.00007   0.00008   0.00015   2.09624
   A132       2.09160  -0.00008   0.00009  -0.00034  -0.00025   2.09134
   A133       2.09610  -0.00002   0.00003  -0.00036  -0.00033   2.09578
   A134       2.09548   0.00010  -0.00012   0.00070   0.00058   2.09606
   A135       2.11150  -0.00013  -0.00002  -0.00021  -0.00022   2.11128
   A136       2.11151  -0.00006  -0.00018   0.00019   0.00001   2.11153
   A137       2.05978   0.00018   0.00017   0.00003   0.00019   2.05997
    D1        2.65418   0.00002   0.03301  -0.04042  -0.00744   2.64674
    D2       -0.51880   0.00015   0.04255  -0.02123   0.02135  -0.49746
    D3       -1.41970   0.00066   0.03226  -0.04387  -0.01164  -1.43134
    D4        1.69050   0.00079   0.04180  -0.02467   0.01715   1.70765
    D5        0.60903  -0.00029   0.03370  -0.04339  -0.00972   0.59931
    D6       -2.56396  -0.00016   0.04324  -0.02420   0.01907  -2.54489
    D7       -0.72602   0.00033   0.01865   0.01699   0.03564  -0.69038
    D8        2.34279   0.00037   0.01968   0.01605   0.03572   2.37851
    D9       -2.93480  -0.00040   0.01852   0.01787   0.03640  -2.89841
   D10        0.13401  -0.00035   0.01955   0.01692   0.03648   0.17048
   D11        1.31515   0.00083   0.01891   0.01793   0.03683   1.35198
   D12       -1.89923   0.00087   0.01994   0.01698   0.03691  -1.86231
   D13        1.96694  -0.00056  -0.03600   0.00090  -0.03511   1.93183
   D14       -2.45068  -0.00126  -0.03274  -0.00208  -0.03483  -2.48551
   D15       -0.25159   0.00039  -0.03778   0.01234  -0.02542  -0.27701
   D16       -1.20942   0.00008  -0.02442  -0.02468  -0.04912  -1.25854
   D17       -3.02754  -0.00152  -0.02739  -0.02633  -0.05371  -3.08125
   D18        0.91626  -0.00036  -0.01792  -0.03425  -0.05216   0.86411
   D19        0.80706   0.00039   0.08401  -0.09385  -0.00980   0.79726
   D20        2.69110   0.00042   0.08402  -0.09707  -0.01304   2.67806
   D21       -1.26844  -0.00145   0.07858  -0.09961  -0.02108  -1.28952
   D22        1.70366   0.00249   0.00169   0.02562   0.02730   1.73096
   D23       -2.46227   0.00180   0.00211   0.02332   0.02543  -2.43683
   D24       -0.35135   0.00189   0.00215   0.02616   0.02832  -0.32304
   D25        2.48053  -0.00001   0.00306   0.00427   0.00735   2.48788
   D26       -1.81656  -0.00004   0.00384   0.00422   0.00804  -1.80852
   D27        0.33920   0.00009   0.00357   0.00447   0.00804   0.34724
   D28       -0.11592   0.00053  -0.00265   0.00287   0.00023  -0.11570
   D29        2.99701  -0.00057  -0.00338   0.00753   0.00415   3.00115
   D30        0.07365   0.00004   0.00339   0.00664   0.01003   0.08368
   D31        2.17708   0.00004   0.00386   0.00604   0.00989   2.18697
   D32       -2.03865  -0.00001   0.00359   0.00631   0.00990  -2.02875
   D33       -0.09592   0.00000   0.00171   0.00068   0.00239  -0.09353
   D34       -2.21475  -0.00006   0.00177  -0.00006   0.00171  -2.21304
   D35        2.02195   0.00004   0.00220  -0.00030   0.00190   2.02385
   D36        0.92016   0.00084   0.01140   0.00764   0.01905   0.93921
   D37        3.04280   0.00071   0.01086   0.01111   0.02198   3.06478
   D38       -1.18536  -0.00009   0.01144   0.00597   0.01743  -1.16793
   D39       -2.19102   0.00072   0.00214  -0.01097  -0.00885  -2.19987
   D40       -0.06838   0.00059   0.00160  -0.00750  -0.00592  -0.07429
   D41        1.98665  -0.00021   0.00219  -0.01264  -0.01047   1.97618
   D42       -1.77673   0.00006  -0.01251  -0.02524  -0.03771  -1.81444
   D43        0.36420  -0.00037  -0.01423  -0.02607  -0.04025   0.32395
   D44        2.38866  -0.00037  -0.01328  -0.02661  -0.03984   2.34882
   D45        1.33668   0.00015  -0.00392  -0.00790  -0.01186   1.32482
   D46       -2.80557  -0.00028  -0.00563  -0.00873  -0.01440  -2.81997
   D47       -0.78111  -0.00027  -0.00468  -0.00927  -0.01400  -0.79510
   D48       -1.46274  -0.00192   0.00795   0.00107   0.00903  -1.45371
   D49        2.64630  -0.00133   0.00479  -0.00097   0.00383   2.65013
   D50        0.59058  -0.00021   0.00652   0.00118   0.00770   0.59828
   D51        1.30532  -0.00120  -0.01149   0.01930   0.00780   1.31312
   D52       -0.86883  -0.00061  -0.01465   0.01726   0.00261  -0.86622
   D53       -2.92454   0.00051  -0.01293   0.01940   0.00647  -2.91807
   D54        2.96260   0.00032  -0.01065   0.00859  -0.00208   2.96052
   D55       -0.21078  -0.00094  -0.01146   0.01369   0.00222  -0.20856
   D56        0.19280  -0.00025   0.00851  -0.00899  -0.00046   0.19233
   D57       -2.98059  -0.00150   0.00771  -0.00389   0.00384  -2.97675
   D58        2.99501  -0.00003  -0.00748  -0.00003  -0.00753   2.98749
   D59       -0.17707  -0.00006  -0.00846   0.00019  -0.00828  -0.18535
   D60        0.19704   0.00004   0.00699  -0.00041   0.00658   0.20362
   D61       -2.97504   0.00000   0.00601  -0.00018   0.00583  -2.96921
   D62        1.01277   0.00140   0.00540  -0.00100   0.00440   1.01718
   D63       -3.06835   0.00013   0.00828  -0.00101   0.00727  -3.06109
   D64       -1.04314  -0.00033   0.00763   0.00040   0.00803  -1.03511
   D65       -1.09532   0.00191   0.00591   0.00028   0.00618  -1.08913
   D66        1.10674   0.00063   0.00878   0.00027   0.00905   1.11579
   D67        3.13195   0.00018   0.00814   0.00168   0.00981  -3.14142
   D68        3.08211   0.00187   0.00653  -0.00041   0.00612   3.08823
   D69       -0.99902   0.00060   0.00940  -0.00042   0.00899  -0.99004
   D70        1.02619   0.00014   0.00876   0.00099   0.00975   1.03594
   D71        1.13758  -0.00083   0.00484   0.00428   0.00912   1.14670
   D72       -1.00226  -0.00075   0.00575   0.00171   0.00746  -0.99480
   D73       -3.02345  -0.00118   0.00520   0.00311   0.00832  -3.01513
   D74       -3.02306   0.00108   0.00278   0.00141   0.00419  -3.01888
   D75        1.12028   0.00116   0.00369  -0.00116   0.00253   1.12281
   D76       -0.90091   0.00073   0.00314   0.00024   0.00338  -0.89752
   D77       -0.95235   0.00013   0.00272   0.00117   0.00389  -0.94846
   D78       -3.09219   0.00021   0.00363  -0.00140   0.00223  -3.08996
   D79        1.16980  -0.00022   0.00308   0.00000   0.00309   1.17289
   D80       -1.33668   0.00051   0.00776   0.01830   0.02606  -1.31062
   D81        0.81000   0.00036   0.00836   0.01712   0.02548   0.83548
   D82        2.85395   0.00069   0.00879   0.01836   0.02714   2.88109
   D83        2.72356  -0.00025   0.00525   0.01685   0.02210   2.74565
   D84       -1.41294  -0.00040   0.00585   0.01567   0.02151  -1.39143
   D85        0.63100  -0.00007   0.00627   0.01690   0.02318   0.65418
   D86        0.71046  -0.00021   0.00553   0.01497   0.02050   0.73096
   D87        2.85715  -0.00036   0.00613   0.01379   0.01992   2.87707
   D88       -1.38209  -0.00003   0.00656   0.01502   0.02158  -1.36051
   D89        1.37948  -0.00033  -0.00164   0.01113   0.00949   1.38898
   D90       -2.77763  -0.00021  -0.00187   0.01159   0.00972  -2.76791
   D91       -0.71114  -0.00008  -0.00194   0.01234   0.01040  -0.70074
   D92       -0.75943   0.00008  -0.00039   0.01224   0.01185  -0.74759
   D93        1.36664   0.00020  -0.00063   0.01270   0.01207   1.37871
   D94       -2.85006   0.00033  -0.00070   0.01345   0.01275  -2.83730
   D95       -2.78104  -0.00017  -0.00158   0.01416   0.01257  -2.76847
   D96       -0.65497  -0.00005  -0.00182   0.01462   0.01280  -0.64217
   D97        1.41152   0.00008  -0.00189   0.01537   0.01348   1.42500
   D98       -1.13344   0.00011  -0.00139  -0.00228  -0.00367  -1.13712
   D99        2.02995   0.00009  -0.00133  -0.00279  -0.00412   2.02583
   D100       2.99883  -0.00024  -0.00186  -0.00329  -0.00515   2.99368
   D101      -0.12096  -0.00026  -0.00180  -0.00380  -0.00560  -0.12656
   D102       0.94733  -0.00005  -0.00208  -0.00255  -0.00464   0.94269
   D103      -2.17246  -0.00007  -0.00202  -0.00307  -0.00509  -2.17755
   D104      -1.03010   0.00008  -0.00245   0.01434   0.01189  -1.01821
   D105      -3.11495   0.00005  -0.00264   0.01357   0.01093  -3.10402
   D106       1.07364   0.00007  -0.00237   0.01401   0.01164   1.08528
   D107       3.14119  -0.00005  -0.00196   0.01343   0.01147  -3.13052
   D108       1.05634  -0.00008  -0.00215   0.01266   0.01051   1.06685
   D109      -1.03825  -0.00006  -0.00188   0.01310   0.01122  -1.02703
   D110       1.06236  -0.00003  -0.00192   0.01403   0.01212   1.07448
   D111      -1.02249  -0.00006  -0.00211   0.01326   0.01115  -1.01134
   D112      -3.11708  -0.00004  -0.00184   0.01370   0.01186  -3.10522
   D113       1.08014   0.00029   0.00096   0.00329   0.00425   1.08439
   D114      -3.11114   0.00028   0.00088   0.00346   0.00435  -3.10679
   D115      -1.02111   0.00028   0.00090   0.00327   0.00417  -1.01694
   D116      -3.06649  -0.00015   0.00044   0.00369   0.00413  -3.06236
   D117      -0.97458  -0.00016   0.00036   0.00386   0.00422  -0.97036
   D118       1.11545  -0.00016   0.00038   0.00367   0.00405   1.11950
   D119      -0.98797  -0.00008   0.00059   0.00235   0.00294  -0.98504
   D120       1.10393  -0.00009   0.00051   0.00252   0.00303   1.10697
   D121      -3.08922  -0.00010   0.00053   0.00233   0.00286  -3.08636
   D122      -3.12477  -0.00001   0.00039  -0.00127  -0.00087  -3.12564
   D123       0.01828   0.00001   0.00080  -0.00228  -0.00149   0.01679
   D124      -0.00476   0.00001   0.00034  -0.00076  -0.00042  -0.00518
   D125       3.13830   0.00003   0.00074  -0.00177  -0.00104   3.13726
   D126       3.12286   0.00001  -0.00030   0.00129   0.00100   3.12386
   D127      -0.02123   0.00001  -0.00061   0.00204   0.00142  -0.01981
   D128       0.00288  -0.00001  -0.00022   0.00076   0.00053   0.00341
   D129      -3.14121   0.00000  -0.00054   0.00150   0.00096  -3.14025
   D130       1.99434   0.00013   0.00884   0.01114   0.01998   2.01431
   D131      -0.10655   0.00009   0.00947   0.01010   0.01957  -0.08698
   D132      -2.19369   0.00009   0.00950   0.01149   0.02099  -2.17271
   D133      -0.03283   0.00006   0.00771   0.01111   0.01882  -0.01400
   D134      -2.13371   0.00002   0.00835   0.01007   0.01842  -2.11530
   D135       2.06233   0.00002   0.00837   0.01146   0.01983   2.08216
   D136      -2.16722  -0.00002   0.00769   0.01099   0.01869  -2.14853
   D137       2.01508  -0.00006   0.00833   0.00995   0.01828   2.03336
   D138      -0.07206  -0.00006   0.00835   0.01135   0.01970  -0.05236
   D139      -2.02359   0.00002  -0.00768  -0.01112  -0.01880  -2.04239
   D140       2.20762   0.00010  -0.00759  -0.01042  -0.01801   2.18961
   D141       0.04471   0.00005  -0.00756  -0.01021  -0.01777   0.02694
   D142      -0.02224  -0.00006  -0.00699  -0.01112  -0.01811  -0.04035
   D143      -2.07422   0.00002  -0.00691  -0.01042  -0.01732  -2.09154
   D144       2.04606  -0.00002  -0.00688  -0.01021  -0.01709   2.02897
   D145       2.11754  -0.00002  -0.00690  -0.01122  -0.01812   2.09942
   D146       0.06556   0.00005  -0.00681  -0.01052  -0.01733   0.04823
   D147      -2.09734   0.00001  -0.00678  -0.01031  -0.01709  -2.11444
   D148       3.09457  -0.00017   0.00090  -0.00514  -0.00424   3.09033
   D149      -0.02859  -0.00008   0.00092  -0.00348  -0.00256  -0.03115
   D150       0.02274  -0.00015  -0.00009  -0.00419  -0.00427   0.01847
   D151      -3.10042  -0.00006  -0.00006  -0.00253  -0.00259  -3.10301
   D152      -3.09892   0.00012  -0.00064   0.00657   0.00593  -3.09299
   D153       0.02429   0.00032  -0.00132   0.00991   0.00859   0.03287
   D154      -0.02809   0.00016   0.00035   0.00568   0.00603  -0.02205
   D155       3.09513   0.00036  -0.00033   0.00902   0.00869   3.10381
   D156       0.07770  -0.00004  -0.00603  -0.00763  -0.01366   0.06403
   D157       2.13234   0.00003  -0.00577  -0.00706  -0.01283   2.11952
   D158      -1.98883   0.00004  -0.00620  -0.00715  -0.01335  -2.00218
   D159       2.17369  -0.00005  -0.00642  -0.00774  -0.01416   2.15953
   D160      -2.05485   0.00001  -0.00616  -0.00717  -0.01333  -2.06818
   D161       0.10716   0.00003  -0.00659  -0.00726  -0.01385   0.09331
   D162      -2.00460   0.00000  -0.00707  -0.00758  -0.01465  -2.01925
   D163       0.05004   0.00006  -0.00680  -0.00701  -0.01381   0.03623
   D164       2.21206   0.00008  -0.00724  -0.00710  -0.01434   2.19772
   D165       0.00350  -0.00001  -0.00019   0.00008  -0.00011   0.00339
   D166      -3.13490  -0.00002  -0.00027   0.00006  -0.00022  -3.13512
   D167      -3.13956  -0.00003  -0.00059   0.00110   0.00051  -3.13905
   D168       0.00523  -0.00004  -0.00068   0.00108   0.00040   0.00563
   D169       0.00028   0.00000  -0.00004  -0.00008  -0.00012   0.00016
   D170       3.13917   0.00001  -0.00014   0.00039   0.00025   3.13942
   D171      -3.13882   0.00000   0.00028  -0.00083  -0.00055  -3.13937
   D172       0.00007   0.00000   0.00018  -0.00036  -0.00018  -0.00011
   D173      -0.00086   0.00004  -0.00003   0.00048   0.00045  -0.00041
   D174      -3.13618   0.00004  -0.00033   0.00162   0.00129  -3.13489
   D175       3.12222  -0.00004  -0.00006  -0.00118  -0.00124   3.12098
   D176      -0.01309  -0.00005  -0.00036  -0.00004  -0.00040  -0.01349
   D177       0.01150  -0.00007  -0.00050  -0.00345  -0.00395   0.00755
   D178      -3.13499  -0.00001  -0.00057  -0.00231  -0.00289  -3.13788
   D179      -3.11173  -0.00027   0.00019  -0.00679  -0.00660  -3.11834
   D180       0.02496  -0.00021   0.00012  -0.00566  -0.00554   0.01942
   D181      -0.00030   0.00001  -0.00007   0.00060   0.00052   0.00022
   D182      -3.13918  -0.00002  -0.00013  -0.00009  -0.00021  -3.13939
   D183       3.13808   0.00001   0.00001   0.00063   0.00064   3.13872
   D184      -0.00079  -0.00001  -0.00004  -0.00006  -0.00010  -0.00089
   D185      -0.00158   0.00000   0.00019  -0.00059  -0.00041  -0.00199
   D186       3.13729   0.00002   0.00024   0.00008   0.00032   3.13762
   D187      -3.14047  -0.00001   0.00029  -0.00106  -0.00078  -3.14125
   D188      -0.00159   0.00002   0.00034  -0.00038  -0.00004  -0.00164
   D189       3.09580   0.00002  -0.00106   0.00210   0.00104   3.09684
   D190      -0.01618   0.00006  -0.00011   0.00188   0.00177  -0.01440
   D191      -0.05208   0.00002  -0.00076   0.00096   0.00020  -0.05189
   D192       3.11912   0.00007   0.00019   0.00074   0.00093   3.12005
   D193      -3.10101   0.00000   0.00132  -0.00064   0.00068  -3.10033
   D194       0.01097  -0.00005   0.00037  -0.00043  -0.00006   0.01091
   D195       0.04550  -0.00007   0.00139  -0.00178  -0.00038   0.04512
   D196      -3.12570  -0.00011   0.00044  -0.00156  -0.00112  -3.12682
         Item               Value     Threshold  Converged?
 Maximum Force            0.004344     0.000450     NO 
 RMS     Force            0.000673     0.000300     NO 
 Maximum Displacement     0.152867     0.001800     NO 
 RMS     Displacement     0.032694     0.001200     NO 
 Predicted change in Energy=-2.690751D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.303468   -1.690767   -0.336292
      2         15           0       -0.033616   -1.364667    2.621682
      3          8           0        0.263993   -1.213649    1.032528
      4          8           0        3.858447   -0.200058   -0.719710
      5          8           0        7.206946   -0.005034   -1.136021
      6          8           0       -4.218551   -2.495576   -1.047656
      7          8           0       -3.156062   -2.027982    1.033083
      8          8           0       -0.848682   -2.712255    2.746179
      9          8           0        1.408565   -1.757373    3.139234
     10          8           0        3.028629    0.128300    1.366853
     11          8           0       -0.668471   -0.151578    3.117648
     12          7           0       -1.835590   -1.755538   -1.069944
     13          7           0        1.787038    0.752843   -0.543577
     14          7           0       -5.005771    3.916210   -0.775963
     15          6           0       -0.393894   -0.188465    0.329852
     16          6           0        0.556825    1.047280    0.151326
     17          6           0       -0.838499   -0.721359   -1.051397
     18          6           0       -1.474600   -2.946154   -1.809550
     19          6           0       -0.222506    2.194107   -0.516094
     20          6           0       -0.477788   -3.885323   -1.105624
     21          6           0        0.389035    3.522007   -0.241734
     22          6           0        5.104724   -0.604452   -0.125247
     23          6           0       -3.747166   -0.090739   -0.456878
     24          6           0       -1.170265   -4.744676   -0.071103
     25          6           0        0.196368   -4.755564   -2.146030
     26          6           0        5.617165   -1.802929   -0.932054
     27          6           0        2.862858    0.226209    0.135859
     28          6           0        6.145038    0.506988   -0.329639
     29          6           0        6.912248   -1.333573   -1.581922
     30          6           0        0.420707    4.029048    1.063853
     31          6           0        0.915265    4.288264   -1.287770
     32          6           0       -4.239319    0.423970   -1.667963
     33          6           0       -3.727826    0.768413    0.655394
     34          6           0        0.976789    5.281356    1.316520
     35          6           0        1.469115    5.541985   -1.031843
     36          6           0       -4.672086    1.729887   -1.787207
     37          6           0       -4.149226    2.081364    0.569778
     38          6           0        1.501937    6.039941    0.270017
     39          6           0       -4.629437    2.602600   -0.663626
     40          1           0       -1.287345    0.156418    0.932725
     41          1           0        0.846002    1.389088    1.195709
     42          1           0        0.086004   -1.096805   -1.575072
     43          1           0       -1.237353    0.165726   -1.628809
     44          1           0       -2.416851   -3.524585   -2.045167
     45          1           0       -1.023605   -2.634799   -2.796920
     46          1           0       -0.293949    2.028324   -1.625377
     47          1           0       -1.270132    2.182919   -0.103593
     48          1           0        0.308816   -3.263215   -0.589347
     49          1           0        1.751701    0.624740   -1.526961
     50          1           0        4.961927   -0.849393    0.958602
     51          1           0       -1.679909   -4.107740    0.693949
     52          1           0       -0.424456   -5.388871    0.453357
     53          1           0       -1.933360   -5.405262   -0.549687
     54          1           0        0.777732   -4.131472   -2.866207
     55          1           0        0.897097   -5.468826   -1.649678
     56          1           0       -0.561079   -5.344485   -2.717015
     57          1           0        4.867299   -2.110345   -1.701672
     58          1           0        5.797082   -2.673089   -0.254502
     59          1           0        6.600961    0.828306    0.641426
     60          1           0        5.707524    1.388778   -0.863635
     61          1           0        7.788726   -1.966941   -1.290209
     62          1           0        6.829271   -1.296060   -2.698948
     63          1           0        0.005336    3.435335    1.893371
     64          1           0        0.894931    3.901336   -2.317272
     65          1           0       -4.297927   -0.245272   -2.545517
     66          1           0       -3.378510    0.378214    1.632842
     67          1           0        1.003340    5.669778    2.345492
     68          1           0        1.882328    6.136722   -1.859469
     69          1           0       -5.056584    2.092818   -2.751755
     70          1           0       -4.114708    2.722177    1.463792
     71          1           0        1.942255    7.027198    0.471846
     72          1           0       -1.758126   -2.719414    2.432466
     73          1           0        2.138390   -1.236718    2.796757
     74          1           0       -5.092680    4.465564    0.042654
     75          1           0       -5.471466    4.218069   -1.594956
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0957702      0.0682967      0.0494331
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2740.9292212431 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.690822295917     A.U. after   13 cycles
             Convg  =    0.5928D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000867944    0.000269147   -0.001588875
      2       15           0.002682292    0.002289437    0.000538415
      3        8          -0.000308938   -0.002554792    0.000042008
      4        8          -0.000614200    0.000272849   -0.000802480
      5        8           0.000288688    0.000055481    0.000178650
      6        8           0.000247418   -0.000461868   -0.000177650
      7        8          -0.001441667   -0.001128738    0.000135996
      8        8          -0.001716379    0.000599625   -0.000700418
      9        8           0.000189698   -0.000364137    0.000940651
     10        8          -0.000265662   -0.000688521   -0.000611769
     11        8           0.000535905    0.000222446    0.000150270
     12        7          -0.000076028   -0.000059485    0.000690094
     13        7          -0.001566922    0.000342967    0.001130204
     14        7          -0.000008539    0.000347356   -0.000008869
     15        6          -0.000644296    0.000067390   -0.000772705
     16        6           0.000915039    0.002353995    0.001200623
     17        6           0.000981720   -0.000596375   -0.000007085
     18        6          -0.000431003    0.000441009    0.000690569
     19        6           0.000870464   -0.000333762   -0.000111014
     20        6           0.000296215   -0.000475289   -0.000339449
     21        6          -0.000483235   -0.000387750   -0.000057159
     22        6           0.000171311   -0.000427745   -0.000564465
     23        6          -0.000491991    0.000600208   -0.000455312
     24        6           0.000459357   -0.000619907   -0.000091162
     25        6           0.000035037   -0.000126151    0.000177198
     26        6          -0.000158472   -0.000089759    0.000630782
     27        6           0.001067657    0.000817638    0.000421852
     28        6          -0.000203090    0.000507433   -0.000236253
     29        6           0.000175985   -0.000419468    0.000156199
     30        6           0.000248355    0.000014670   -0.000074862
     31        6          -0.000057614    0.000133732    0.000007445
     32        6          -0.000022718    0.000304687    0.000100766
     33        6          -0.000074840    0.000410505    0.000229425
     34        6          -0.000102207   -0.000036234    0.000115576
     35        6           0.000025069    0.000020792    0.000103033
     36        6           0.000176773   -0.000055058   -0.000074380
     37        6          -0.000240478    0.000211010    0.000154519
     38        6          -0.000059027   -0.000030125   -0.000019009
     39        6           0.000270319   -0.000671905   -0.000054864
     40        1          -0.000901037   -0.000452997   -0.000049449
     41        1           0.000349331   -0.000485835   -0.000159549
     42        1          -0.000324175    0.000161026   -0.000509138
     43        1           0.000491462    0.000524501   -0.000006176
     44        1          -0.000265210    0.000215321    0.000456535
     45        1           0.000217987   -0.000469527    0.000049357
     46        1           0.000004592   -0.000277135    0.000607954
     47        1          -0.000195919    0.000132766   -0.000149620
     48        1          -0.000075102    0.000144288    0.000167867
     49        1           0.000228067    0.000070206   -0.001102926
     50        1          -0.000001055    0.000276541    0.000468442
     51        1          -0.000138156   -0.000153858    0.000115553
     52        1          -0.000154602    0.000237141    0.000085269
     53        1          -0.000024942   -0.000066582   -0.000041125
     54        1          -0.000105114   -0.000067291   -0.000125915
     55        1          -0.000151390    0.000229640    0.000022614
     56        1           0.000157664    0.000063049   -0.000116193
     57        1           0.000308048   -0.000049602   -0.000253137
     58        1          -0.000055719   -0.000207671   -0.000033983
     59        1          -0.000044815    0.000090366   -0.000156842
     60        1           0.000077463   -0.000181397   -0.000115056
     61        1          -0.000107345    0.000093139   -0.000002557
     62        1          -0.000137640   -0.000101309    0.000157810
     63        1          -0.000001117    0.000134111   -0.000051057
     64        1           0.000024327    0.000042333   -0.000024677
     65        1           0.000029968    0.000019148   -0.000100752
     66        1          -0.000053544   -0.000026457   -0.000119389
     67        1           0.000026097   -0.000029615   -0.000013805
     68        1          -0.000038986   -0.000040154   -0.000054866
     69        1          -0.000070275    0.000052075   -0.000091802
     70        1          -0.000041922    0.000032901    0.000129124
     71        1           0.000013295   -0.000007919    0.000009656
     72        1           0.000068408   -0.000959847    0.000944335
     73        1          -0.000594107    0.000039668   -0.000917420
     74        1           0.000061865    0.000118065   -0.000180028
     75        1          -0.000114340    0.000145606    0.000114452
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002682292 RMS     0.000541478

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003915996 RMS     0.000479999
 Search for a local minimum.
 Step number  34 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34
 DE= -2.81D-04 DEPred=-2.69D-04 R= 1.04D+00
 SS=  1.41D+00  RLast= 2.19D-01 DXNew= 2.2782D+00 6.5695D-01
 Trust test= 1.04D+00 RLast= 2.19D-01 DXMaxT set to 1.35D+00
     Eigenvalues ---    0.00104   0.00169   0.00240   0.00317   0.00371
     Eigenvalues ---    0.00379   0.00453   0.00541   0.00623   0.00793
     Eigenvalues ---    0.00810   0.00871   0.00976   0.01336   0.01396
     Eigenvalues ---    0.01452   0.01546   0.01556   0.01564   0.01637
     Eigenvalues ---    0.01843   0.01889   0.01974   0.02117   0.02130
     Eigenvalues ---    0.02151   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02159   0.02160   0.02166   0.02199   0.02252
     Eigenvalues ---    0.02784   0.02968   0.03310   0.03482   0.03630
     Eigenvalues ---    0.03933   0.04129   0.04141   0.04368   0.04575
     Eigenvalues ---    0.04692   0.04887   0.04912   0.05123   0.05174
     Eigenvalues ---    0.05351   0.05382   0.05424   0.05579   0.05582
     Eigenvalues ---    0.05591   0.05679   0.05694   0.05762   0.05855
     Eigenvalues ---    0.05929   0.06249   0.06536   0.06624   0.07072
     Eigenvalues ---    0.07273   0.07350   0.08535   0.08732   0.09320
     Eigenvalues ---    0.09784   0.10006   0.10465   0.11030   0.11108
     Eigenvalues ---    0.11547   0.11661   0.11714   0.11888   0.12782
     Eigenvalues ---    0.13559   0.13773   0.13873   0.14373   0.15127
     Eigenvalues ---    0.15423   0.15858   0.15919   0.15984   0.15986
     Eigenvalues ---    0.15996   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16008   0.16013
     Eigenvalues ---    0.16027   0.16032   0.16065   0.16109   0.16230
     Eigenvalues ---    0.16634   0.16874   0.17122   0.17743   0.17969
     Eigenvalues ---    0.19538   0.20642   0.20865   0.21450   0.21709
     Eigenvalues ---    0.21995   0.22000   0.22003   0.22246   0.22410
     Eigenvalues ---    0.22801   0.22970   0.23448   0.23550   0.24001
     Eigenvalues ---    0.24688   0.24927   0.24983   0.24997   0.25225
     Eigenvalues ---    0.25452   0.27474   0.28348   0.29034   0.29236
     Eigenvalues ---    0.29521   0.29566   0.29746   0.30598   0.30994
     Eigenvalues ---    0.31266   0.31656   0.32312   0.33481   0.33906
     Eigenvalues ---    0.33950   0.34054   0.34072   0.34108   0.34124
     Eigenvalues ---    0.34149   0.34182   0.34197   0.34210   0.34221
     Eigenvalues ---    0.34233   0.34239   0.34303   0.34372   0.34375
     Eigenvalues ---    0.34395   0.34460   0.34549   0.34769   0.34777
     Eigenvalues ---    0.35070   0.35161   0.35178   0.35185   0.35213
     Eigenvalues ---    0.35254   0.35263   0.35274   0.35279   0.35458
     Eigenvalues ---    0.36242   0.38066   0.38993   0.39257   0.40785
     Eigenvalues ---    0.42075   0.42123   0.42372   0.42722   0.44072
     Eigenvalues ---    0.45145   0.45372   0.45557   0.45752   0.46404
     Eigenvalues ---    0.46423   0.46460   0.46472   0.46495   0.46506
     Eigenvalues ---    0.46739   0.46969   0.47219   0.47661   0.48600
     Eigenvalues ---    0.49490   0.50997   0.51401   0.52411   0.57532
     Eigenvalues ---    0.62771   0.71093   0.75105   0.80102   0.87860
     Eigenvalues ---    0.92882   0.95114   1.06656   1.643511000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.24163558D-04.
 DIIS coeffs:      1.28862     -0.11197     -0.12193     -0.04267     -0.01205
 Iteration  1 RMS(Cart)=  0.06952420 RMS(Int)=  0.00078060
 Iteration  2 RMS(Cart)=  0.00160147 RMS(Int)=  0.00003694
 Iteration  3 RMS(Cart)=  0.00000371 RMS(Int)=  0.00003683
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00003683
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66655   0.00012   0.00010  -0.00005   0.00005   2.66660
    R2        2.67957   0.00001  -0.00019   0.00051   0.00032   2.67989
    R3        3.10347  -0.00199   0.00077  -0.00074   0.00003   3.10350
    R4        3.14598  -0.00155   0.00013  -0.00241  -0.00228   3.14370
    R5        3.06857   0.00133  -0.00072  -0.00131  -0.00203   3.06655
    R6        2.98542  -0.00134   0.00063  -0.00048   0.00015   2.98558
    R7        2.98909   0.00021  -0.00040  -0.00021  -0.00062   2.98847
    R8        2.75188  -0.00002   0.00016   0.00029   0.00045   2.75233
    R9        2.65745  -0.00070   0.00087   0.00004   0.00091   2.65836
   R10        2.71893  -0.00046   0.00026  -0.00041  -0.00015   2.71878
   R11        2.60816   0.00055  -0.00026   0.00043   0.00016   2.60833
   R12        2.69911  -0.00055   0.00013  -0.00045  -0.00032   2.69880
   R13        2.70613  -0.00043   0.00019  -0.00041  -0.00021   2.70592
   R14        1.81803   0.00020  -0.00051  -0.00088  -0.00139   1.81664
   R15        1.81356   0.00086  -0.00051  -0.00019  -0.00069   1.81287
   R16        2.35452  -0.00066   0.00014  -0.00005   0.00009   2.35461
   R17        2.71494  -0.00128   0.00011  -0.00040  -0.00029   2.71465
   R18        2.73514  -0.00119   0.00034  -0.00030   0.00004   2.73518
   R19        2.72737   0.00117  -0.00074   0.00105   0.00032   2.72769
   R20        2.60231  -0.00059  -0.00080  -0.00242  -0.00322   2.59909
   R21        1.87522   0.00112  -0.00093  -0.00049  -0.00142   1.87380
   R22        2.59094  -0.00062  -0.00003  -0.00098  -0.00101   2.58992
   R23        1.87023  -0.00022   0.00001  -0.00050  -0.00049   1.86975
   R24        1.86953  -0.00021  -0.00001  -0.00053  -0.00054   1.86899
   R25        2.96561  -0.00165   0.00197  -0.00062   0.00135   2.96695
   R26        2.92114   0.00058   0.00030   0.00008   0.00038   2.92152
   R27        2.13853  -0.00039   0.00007  -0.00127  -0.00120   2.13733
   R28        2.90798   0.00065  -0.00082  -0.00012  -0.00094   2.90704
   R29        2.14731  -0.00027  -0.00027  -0.00092  -0.00119   2.14612
   R30        2.12953   0.00061  -0.00058   0.00007  -0.00051   2.12902
   R31        2.13749  -0.00035   0.00055   0.00040   0.00095   2.13844
   R32        2.90992  -0.00086   0.00071  -0.00068   0.00003   2.90995
   R33        2.13626  -0.00022  -0.00020  -0.00037  -0.00058   2.13568
   R34        2.13400   0.00006   0.00012   0.00031   0.00043   2.13443
   R35        2.81092   0.00038  -0.00038   0.00061   0.00023   2.81115
   R36        2.12382  -0.00057   0.00101   0.00041   0.00141   2.12523
   R37        2.12777  -0.00026   0.00027  -0.00021   0.00006   2.12783
   R38        2.85858  -0.00025  -0.00032  -0.00008  -0.00039   2.85819
   R39        2.86233   0.00010   0.00014   0.00052   0.00065   2.86298
   R40        2.13155   0.00008   0.00011   0.00022   0.00032   2.13187
   R41        2.64741  -0.00014  -0.00008  -0.00020  -0.00028   2.64712
   R42        2.64444  -0.00010   0.00018   0.00029   0.00047   2.64491
   R43        2.89682  -0.00058   0.00036  -0.00050  -0.00014   2.89668
   R44        2.90264  -0.00007   0.00020  -0.00017   0.00002   2.90266
   R45        2.11710   0.00054  -0.00077  -0.00014  -0.00091   2.11618
   R46        2.65496  -0.00025   0.00003   0.00009   0.00012   2.65508
   R47        2.65617  -0.00018   0.00008   0.00070   0.00078   2.65694
   R48        2.11339   0.00015  -0.00002  -0.00008  -0.00010   2.11329
   R49        2.10963   0.00029  -0.00034   0.00017  -0.00016   2.10947
   R50        2.11086  -0.00003  -0.00007   0.00003  -0.00004   2.11082
   R51        2.10950   0.00017  -0.00015   0.00008  -0.00007   2.10944
   R52        2.10950   0.00027  -0.00027   0.00009  -0.00018   2.10933
   R53        2.10988   0.00020  -0.00015   0.00013  -0.00002   2.10986
   R54        2.87826  -0.00004  -0.00007  -0.00037  -0.00044   2.87783
   R55        2.11203   0.00039  -0.00049   0.00000  -0.00049   2.11154
   R56        2.11162  -0.00019   0.00031   0.00025   0.00056   2.11218
   R57        2.11622  -0.00010   0.00005   0.00010   0.00015   2.11638
   R58        2.11626   0.00022  -0.00029  -0.00005  -0.00034   2.11592
   R59        2.11655   0.00014  -0.00021  -0.00007  -0.00028   2.11627
   R60        2.11788  -0.00016   0.00017   0.00015   0.00032   2.11819
   R61        2.63300   0.00011  -0.00010  -0.00002  -0.00012   2.63288
   R62        2.08138   0.00004  -0.00019  -0.00034  -0.00053   2.08085
   R63        2.63484   0.00009  -0.00003   0.00019   0.00016   2.63500
   R64        2.07870   0.00004   0.00001   0.00013   0.00014   2.07884
   R65        2.60955  -0.00004  -0.00006  -0.00024  -0.00030   2.60925
   R66        2.08849   0.00010  -0.00009   0.00004  -0.00005   2.08844
   R67        2.61080  -0.00014   0.00005   0.00011   0.00017   2.61096
   R68        2.09554  -0.00008   0.00035   0.00100   0.00135   2.09689
   R69        2.63642   0.00005   0.00003   0.00021   0.00024   2.63666
   R70        2.07901  -0.00002   0.00003   0.00003   0.00005   2.07906
   R71        2.63471   0.00006  -0.00001   0.00003   0.00001   2.63473
   R72        2.07820   0.00008  -0.00006   0.00008   0.00002   2.07823
   R73        2.68971   0.00021   0.00006   0.00086   0.00092   2.69063
   R74        2.07862   0.00001   0.00000   0.00002   0.00002   2.07865
   R75        2.68818   0.00045  -0.00027   0.00041   0.00014   2.68832
   R76        2.07964   0.00011  -0.00002   0.00022   0.00020   2.07983
   R77        2.07809   0.00000  -0.00002   0.00001   0.00000   2.07809
    A1        2.00273   0.00097  -0.00169   0.00016  -0.00154   2.00120
    A2        1.90914   0.00093  -0.00082  -0.00069  -0.00152   1.90762
    A3        1.91645  -0.00012   0.00059   0.00034   0.00093   1.91739
    A4        1.90617  -0.00075   0.00088  -0.00297  -0.00209   1.90407
    A5        1.90310  -0.00050   0.00068   0.00017   0.00084   1.90394
    A6        1.81704  -0.00069   0.00061   0.00328   0.00389   1.82093
    A7        1.82452   0.00147  -0.00144   0.00403   0.00257   1.82710
    A8        1.74792  -0.00110   0.00113  -0.00144  -0.00033   1.74759
    A9        1.91319   0.00016  -0.00083  -0.00133  -0.00223   1.91095
   A10        1.80579  -0.00017  -0.00165  -0.00617  -0.00780   1.79799
   A11        2.04746  -0.00046  -0.00268  -0.00766  -0.01032   2.03714
   A12        2.08618   0.00019   0.00534   0.01281   0.01814   2.10432
   A13        2.06130   0.00392  -0.00088   0.00065  -0.00023   2.06107
   A14        2.04374  -0.00037   0.00037  -0.00147  -0.00110   2.04264
   A15        1.93411  -0.00012   0.00003  -0.00019  -0.00017   1.93394
   A16        2.05823  -0.00139   0.00269   0.00056   0.00325   2.06148
   A17        2.02852   0.00022   0.00025   0.00243   0.00268   2.03121
   A18        2.19711  -0.00153   0.00259   0.00601   0.00846   2.20557
   A19        2.07561   0.00025  -0.00109  -0.00393  -0.00515   2.07046
   A20        2.01047   0.00128  -0.00142  -0.00203  -0.00358   2.00688
   A21        2.10177   0.00143   0.00161   0.00420   0.00545   2.10722
   A22        2.06363  -0.00060   0.00070   0.00264   0.00296   2.06660
   A23        2.05714  -0.00075   0.00165   0.00277   0.00405   2.06119
   A24        2.08077  -0.00002   0.00019   0.00097   0.00111   2.08188
   A25        2.08216  -0.00004   0.00029   0.00111   0.00135   2.08351
   A26        2.06467   0.00004   0.00040   0.00155   0.00191   2.06658
   A27        1.92568  -0.00035  -0.00032  -0.00644  -0.00676   1.91891
   A28        1.90681  -0.00068   0.00014   0.00419   0.00432   1.91113
   A29        1.90216   0.00033   0.00033   0.00070   0.00100   1.90316
   A30        1.92203   0.00107  -0.00072   0.00175   0.00104   1.92307
   A31        1.87435  -0.00055   0.00059  -0.00238  -0.00180   1.87256
   A32        1.93265   0.00019  -0.00001   0.00199   0.00198   1.93463
   A33        1.99381   0.00000  -0.00016   0.00090   0.00074   1.99455
   A34        1.95508  -0.00001  -0.00046   0.00209   0.00163   1.95671
   A35        1.86186   0.00029  -0.00054   0.00062   0.00008   1.86194
   A36        1.90643   0.00003   0.00036  -0.00054  -0.00018   1.90625
   A37        1.86135   0.00014   0.00001  -0.00067  -0.00066   1.86068
   A38        1.87899  -0.00047   0.00087  -0.00276  -0.00189   1.87709
   A39        2.04801  -0.00259   0.00110   0.00125   0.00235   2.05036
   A40        1.90027   0.00092   0.00006  -0.00077  -0.00072   1.89956
   A41        1.88938   0.00014  -0.00048  -0.00113  -0.00161   1.88777
   A42        1.86934   0.00038  -0.00006   0.00051   0.00045   1.86979
   A43        1.86210   0.00156   0.00017   0.00080   0.00097   1.86307
   A44        1.88952  -0.00030  -0.00095  -0.00077  -0.00173   1.88780
   A45        2.01481  -0.00038  -0.00075   0.00027  -0.00048   2.01433
   A46        1.89603   0.00006   0.00042  -0.00060  -0.00018   1.89585
   A47        1.89610  -0.00011   0.00118   0.00036   0.00153   1.89763
   A48        1.89945  -0.00022   0.00080  -0.00149  -0.00069   1.89876
   A49        1.88528   0.00061  -0.00066   0.00223   0.00158   1.88686
   A50        1.86682   0.00007  -0.00104  -0.00085  -0.00190   1.86493
   A51        1.95745  -0.00056   0.00068  -0.00016   0.00052   1.95798
   A52        1.92874   0.00044   0.00009   0.00137   0.00146   1.93019
   A53        1.88064   0.00004  -0.00035  -0.00222  -0.00257   1.87806
   A54        1.91758   0.00004  -0.00080  -0.00045  -0.00125   1.91633
   A55        1.90056   0.00021   0.00006   0.00137   0.00143   1.90200
   A56        1.87652  -0.00015   0.00032   0.00008   0.00040   1.87692
   A57        1.94204  -0.00081   0.00065  -0.00220  -0.00155   1.94050
   A58        1.90131   0.00030   0.00004   0.00109   0.00113   1.90245
   A59        1.90105   0.00028  -0.00018   0.00168   0.00150   1.90255
   A60        1.92528   0.00043  -0.00011   0.00025   0.00014   1.92542
   A61        1.89604   0.00000  -0.00030  -0.00039  -0.00069   1.89535
   A62        1.89746  -0.00020  -0.00012  -0.00039  -0.00051   1.89695
   A63        2.09935  -0.00039   0.00071  -0.00016   0.00055   2.09990
   A64        2.10082   0.00028  -0.00031   0.00064   0.00033   2.10115
   A65        2.08281   0.00011  -0.00039  -0.00045  -0.00085   2.08197
   A66        1.86695  -0.00016   0.00009  -0.00086  -0.00077   1.86618
   A67        1.90531   0.00011  -0.00003   0.00035   0.00032   1.90563
   A68        1.92918   0.00004  -0.00015  -0.00031  -0.00046   1.92873
   A69        1.84343  -0.00003  -0.00001   0.00002   0.00000   1.84343
   A70        1.96152   0.00000   0.00009   0.00037   0.00046   1.96198
   A71        1.95332   0.00003   0.00002   0.00040   0.00042   1.95374
   A72        2.10355   0.00009   0.00010  -0.00017  -0.00008   2.10346
   A73        2.12525  -0.00059   0.00002  -0.00081  -0.00080   2.12445
   A74        2.05220   0.00050  -0.00017   0.00047   0.00029   2.05249
   A75        1.93147  -0.00019  -0.00006  -0.00044  -0.00050   1.93097
   A76        1.92120   0.00009  -0.00029   0.00002  -0.00027   1.92093
   A77        1.93444  -0.00007   0.00012   0.00004   0.00016   1.93460
   A78        1.88779   0.00001   0.00039   0.00031   0.00070   1.88849
   A79        1.89503   0.00014  -0.00008  -0.00003  -0.00011   1.89492
   A80        1.89275   0.00002  -0.00007   0.00011   0.00004   1.89279
   A81        1.93235   0.00002   0.00004   0.00006   0.00010   1.93245
   A82        1.91886   0.00003  -0.00006  -0.00012  -0.00019   1.91867
   A83        1.93091   0.00005  -0.00018  -0.00013  -0.00031   1.93060
   A84        1.89353  -0.00004   0.00009   0.00003   0.00012   1.89365
   A85        1.89471  -0.00003   0.00007   0.00004   0.00011   1.89481
   A86        1.89254  -0.00003   0.00005   0.00013   0.00018   1.89272
   A87        1.84199  -0.00010   0.00002  -0.00016  -0.00014   1.84185
   A88        1.93177   0.00002  -0.00023   0.00014  -0.00009   1.93168
   A89        1.92145   0.00003  -0.00012  -0.00022  -0.00034   1.92111
   A90        1.94061   0.00002   0.00045   0.00042   0.00087   1.94148
   A91        1.94097   0.00000   0.00014   0.00008   0.00023   1.94120
   A92        1.88744   0.00003  -0.00026  -0.00026  -0.00052   1.88692
   A93        2.08542   0.00003  -0.00034  -0.00013  -0.00048   2.08494
   A94        1.95606  -0.00024  -0.00045  -0.00086  -0.00131   1.95475
   A95        2.24139   0.00020   0.00087   0.00103   0.00189   2.24328
   A96        1.89576   0.00013  -0.00012  -0.00003  -0.00016   1.89560
   A97        1.86474  -0.00011   0.00010  -0.00023  -0.00012   1.86462
   A98        1.87918  -0.00008   0.00026   0.00004   0.00031   1.87949
   A99        1.94762   0.00003  -0.00014  -0.00001  -0.00015   1.94748
   A100       1.94830  -0.00002  -0.00008   0.00014   0.00007   1.94837
   A101       1.92475   0.00005  -0.00001   0.00007   0.00005   1.92480
   A102       1.90500   0.00013   0.00005   0.00012   0.00017   1.90517
   A103       1.85718  -0.00006  -0.00007  -0.00022  -0.00029   1.85689
   A104       1.86976  -0.00015   0.00020  -0.00007   0.00013   1.86989
   A105       1.96060  -0.00003   0.00012   0.00030   0.00042   1.96102
   A106       1.95263   0.00009  -0.00041  -0.00020  -0.00061   1.95202
   A107       1.91395   0.00000   0.00013   0.00006   0.00019   1.91414
   A108       2.09823   0.00003   0.00025   0.00048   0.00074   2.09897
   A109       2.09238  -0.00013  -0.00008  -0.00078  -0.00086   2.09152
   A110       2.09258   0.00009  -0.00017   0.00029   0.00012   2.09270
   A111       2.09964  -0.00008   0.00025   0.00018   0.00043   2.10007
   A112       2.09443   0.00000   0.00016   0.00018   0.00033   2.09476
   A113       2.08911   0.00008  -0.00041  -0.00035  -0.00076   2.08835
   A114       2.13019  -0.00018   0.00015   0.00006   0.00021   2.13041
   A115       2.07282   0.00012  -0.00009  -0.00001  -0.00010   2.07273
   A116       2.08000   0.00006  -0.00007  -0.00005  -0.00013   2.07987
   A117       2.12662  -0.00018  -0.00003  -0.00056  -0.00058   2.12604
   A118       2.07918   0.00005   0.00028   0.00096   0.00124   2.08042
   A119       2.07728   0.00013  -0.00025  -0.00038  -0.00062   2.07665
   A120       2.09776  -0.00008   0.00004  -0.00012  -0.00007   2.09768
   A121       2.09043   0.00005   0.00019   0.00047   0.00066   2.09109
   A122       2.09499   0.00002  -0.00023  -0.00036  -0.00059   2.09440
   A123       2.09658   0.00004  -0.00004   0.00003  -0.00001   2.09657
   A124       2.09139  -0.00001  -0.00020  -0.00027  -0.00047   2.09092
   A125       2.09522  -0.00002   0.00023   0.00024   0.00048   2.09570
   A126       2.09704  -0.00011  -0.00001  -0.00020  -0.00021   2.09683
   A127       2.09128  -0.00003   0.00022   0.00021   0.00043   2.09171
   A128       2.09484   0.00014  -0.00021  -0.00001  -0.00022   2.09462
   A129       2.10008  -0.00014   0.00018   0.00022   0.00040   2.10048
   A130       2.08686  -0.00002  -0.00016  -0.00071  -0.00087   2.08599
   A131       2.09624   0.00016  -0.00002   0.00049   0.00046   2.09670
   A132       2.09134  -0.00001  -0.00012  -0.00013  -0.00025   2.09110
   A133       2.09578   0.00000  -0.00012  -0.00020  -0.00031   2.09547
   A134       2.09606   0.00001   0.00024   0.00032   0.00056   2.09662
   A135       2.11128  -0.00006  -0.00002  -0.00022  -0.00024   2.11104
   A136       2.11153  -0.00005   0.00014   0.00018   0.00032   2.11185
   A137       2.05997   0.00010  -0.00010   0.00006  -0.00005   2.05993
    D1        2.64674  -0.00006  -0.01648  -0.03139  -0.04791   2.59883
    D2       -0.49746  -0.00032  -0.00977  -0.00925  -0.01899  -0.51645
    D3       -1.43134   0.00128  -0.01858  -0.03373  -0.05234  -1.48368
    D4        1.70765   0.00103  -0.01188  -0.01159  -0.02343   1.68422
    D5        0.59931   0.00001  -0.01710  -0.03319  -0.05033   0.54898
    D6       -2.54489  -0.00024  -0.01040  -0.01105  -0.02141  -2.56630
    D7       -0.69038   0.00012   0.00321   0.00291   0.00611  -0.68427
    D8        2.37851   0.00009   0.00233  -0.00549  -0.00316   2.37535
    D9       -2.89841  -0.00067   0.00447   0.00235   0.00682  -2.89158
   D10        0.17048  -0.00070   0.00359  -0.00605  -0.00245   0.16803
   D11        1.35198   0.00078   0.00285   0.00401   0.00686   1.35884
   D12       -1.86231   0.00074   0.00197  -0.00439  -0.00242  -1.86473
   D13        1.93183   0.00113   0.00169   0.01826   0.01996   1.95180
   D14       -2.48551   0.00098  -0.00009   0.01229   0.01221  -2.47330
   D15       -0.27701   0.00065   0.00638   0.02577   0.03214  -0.24487
   D16       -1.25854  -0.00119  -0.01218  -0.04865  -0.06085  -1.31939
   D17       -3.08125  -0.00041  -0.01240  -0.04634  -0.05872  -3.13997
   D18        0.86411  -0.00015  -0.01609  -0.05205  -0.06814   0.79597
   D19        0.79726  -0.00093  -0.04253  -0.10568  -0.14817   0.64909
   D20        2.67806   0.00025  -0.04415  -0.10348  -0.14760   2.53047
   D21       -1.28952  -0.00040  -0.04507  -0.10966  -0.15480  -1.44432
   D22        1.73096   0.00062   0.01154   0.03583   0.04738   1.77833
   D23       -2.43683   0.00128   0.01054   0.03663   0.04716  -2.38968
   D24       -0.32304   0.00130   0.01081   0.04207   0.05288  -0.27016
   D25        2.48788   0.00001   0.00182   0.00563   0.00746   2.49533
   D26       -1.80852  -0.00005   0.00184   0.00538   0.00721  -1.80130
   D27        0.34724   0.00009   0.00175   0.00591   0.00766   0.35490
   D28       -0.11570   0.00029   0.00151   0.00407   0.00559  -0.11011
   D29        3.00115  -0.00042   0.00386   0.00587   0.00973   3.01089
   D30        0.08368   0.00003   0.00221   0.00185   0.00406   0.08774
   D31        2.18697   0.00006   0.00204   0.00169   0.00373   2.19069
   D32       -2.02875   0.00002   0.00222   0.00167   0.00389  -2.02486
   D33       -0.09353  -0.00002  -0.00003  -0.00254  -0.00257  -0.09610
   D34       -2.21304  -0.00003  -0.00017  -0.00283  -0.00299  -2.21603
   D35        2.02385   0.00007  -0.00038  -0.00275  -0.00313   2.02072
   D36        0.93921   0.00064   0.00151   0.01641   0.01797   0.95717
   D37        3.06478   0.00003   0.00228   0.01736   0.01969   3.08447
   D38       -1.16793   0.00025   0.00091   0.01539   0.01635  -1.15158
   D39       -2.19987   0.00088  -0.00498  -0.00500  -0.01003  -2.20990
   D40       -0.07429   0.00028  -0.00421  -0.00405  -0.00831  -0.08261
   D41        1.97618   0.00050  -0.00558  -0.00603  -0.01165   1.96453
   D42       -1.81444   0.00032  -0.00850  -0.02510  -0.03351  -1.84795
   D43        0.32395  -0.00018  -0.00766  -0.02733  -0.03489   0.28906
   D44        2.34882  -0.00012  -0.00803  -0.02847  -0.03641   2.31241
   D45        1.32482   0.00009  -0.00244  -0.00527  -0.00781   1.31702
   D46       -2.81997  -0.00041  -0.00160  -0.00749  -0.00919  -2.82916
   D47       -0.79510  -0.00036  -0.00197  -0.00864  -0.01071  -0.80581
   D48       -1.45371  -0.00025   0.00035   0.00222   0.00256  -1.45115
   D49        2.65013  -0.00028   0.00037   0.00050   0.00086   2.65098
   D50        0.59828   0.00011  -0.00010   0.00232   0.00221   0.60049
   D51        1.31312  -0.00018   0.01136   0.03129   0.04266   1.35579
   D52       -0.86622  -0.00022   0.01138   0.02957   0.04096  -0.82526
   D53       -2.91807   0.00018   0.01091   0.03139   0.04232  -2.87576
   D54        2.96052   0.00033   0.00632   0.02266   0.02901   2.98954
   D55       -0.20856  -0.00046   0.00890   0.02463   0.03358  -0.17498
   D56        0.19233   0.00024  -0.00443  -0.00628  -0.01075   0.18159
   D57       -2.97675  -0.00055  -0.00184  -0.00431  -0.00618  -2.98293
   D58        2.98749  -0.00001   0.00117   0.00489   0.00606   2.99355
   D59       -0.18535  -0.00004   0.00160   0.00576   0.00736  -0.17799
   D60        0.20362   0.00002  -0.00146  -0.00669  -0.00815   0.19547
   D61       -2.96921  -0.00002  -0.00103  -0.00582  -0.00685  -2.97607
   D62        1.01718   0.00028  -0.00389  -0.00127  -0.00516   1.01201
   D63       -3.06109   0.00029  -0.00433   0.00177  -0.00257  -3.06366
   D64       -1.03511  -0.00017  -0.00313  -0.00210  -0.00524  -1.04035
   D65       -1.08913   0.00067  -0.00339  -0.00347  -0.00686  -1.09599
   D66        1.11579   0.00068  -0.00383  -0.00043  -0.00427   1.11152
   D67       -3.14142   0.00021  -0.00263  -0.00430  -0.00693   3.13483
   D68        3.08823   0.00015  -0.00332  -0.00545  -0.00877   3.07946
   D69       -0.99004   0.00017  -0.00377  -0.00241  -0.00618  -0.99621
   D70        1.03594  -0.00030  -0.00256  -0.00628  -0.00884   1.02710
   D71        1.14670   0.00014   0.00177  -0.01528  -0.01351   1.13319
   D72       -0.99480   0.00042   0.00097  -0.01555  -0.01458  -1.00937
   D73       -3.01513  -0.00017   0.00201  -0.01529  -0.01328  -3.02841
   D74       -3.01888  -0.00006   0.00101  -0.01947  -0.01846  -3.03734
   D75        1.12281   0.00022   0.00021  -0.01973  -0.01952   1.10329
   D76       -0.89752  -0.00037   0.00125  -0.01947  -0.01822  -0.91575
   D77       -0.94846   0.00005   0.00128  -0.02007  -0.01879  -0.96725
   D78       -3.08996   0.00033   0.00048  -0.02033  -0.01985  -3.10981
   D79        1.17289  -0.00027   0.00152  -0.02007  -0.01855   1.15434
   D80       -1.31062  -0.00005   0.00646   0.00920   0.01567  -1.29496
   D81        0.83548  -0.00007   0.00599   0.00950   0.01549   0.85097
   D82        2.88109   0.00001   0.00621   0.00905   0.01526   2.89635
   D83        2.74565  -0.00006   0.00674   0.00687   0.01361   2.75927
   D84       -1.39143  -0.00009   0.00627   0.00717   0.01343  -1.37799
   D85        0.65418  -0.00001   0.00649   0.00672   0.01321   0.66739
   D86        0.73096   0.00001   0.00608   0.00943   0.01551   0.74647
   D87        2.87707  -0.00001   0.00560   0.00972   0.01533   2.89239
   D88       -1.36051   0.00007   0.00583   0.00927   0.01510  -1.34541
   D89        1.38898  -0.00040   0.00566   0.02348   0.02913   1.41811
   D90       -2.76791  -0.00018   0.00597   0.02310   0.02907  -2.73884
   D91       -0.70074  -0.00008   0.00575   0.02423   0.02997  -0.67076
   D92       -0.74759  -0.00004   0.00502   0.02523   0.03025  -0.71734
   D93        1.37871   0.00018   0.00532   0.02486   0.03018   1.40889
   D94       -2.83730   0.00028   0.00510   0.02598   0.03109  -2.80622
   D95       -2.76847  -0.00033   0.00618   0.02582   0.03200  -2.73647
   D96       -0.64217  -0.00011   0.00648   0.02545   0.03194  -0.61024
   D97        1.42500  -0.00001   0.00626   0.02658   0.03284   1.45784
   D98       -1.13712   0.00006  -0.00041  -0.01725  -0.01766  -1.15478
   D99        2.02583   0.00004  -0.00073  -0.01886  -0.01958   2.00624
   D100       2.99368  -0.00014  -0.00043  -0.01857  -0.01900   2.97468
   D101      -0.12656  -0.00015  -0.00075  -0.02017  -0.02092  -0.14748
   D102       0.94269  -0.00011  -0.00039  -0.01921  -0.01960   0.92309
   D103      -2.17755  -0.00012  -0.00071  -0.02081  -0.02152  -2.19907
   D104      -1.01821   0.00004   0.00656   0.01595   0.02251  -0.99570
   D105      -3.10402   0.00009   0.00630   0.01583   0.02213  -3.08189
   D106       1.08528   0.00005   0.00651   0.01565   0.02215   1.10743
   D107      -3.13052  -0.00009   0.00615   0.01587   0.02202  -3.10850
   D108       1.06685  -0.00004   0.00589   0.01575   0.02164   1.08849
   D109      -1.02703  -0.00009   0.00610   0.01556   0.02166  -1.00537
   D110       1.07448  -0.00010   0.00655   0.01643   0.02298   1.09746
   D111      -1.01134  -0.00006   0.00629   0.01631   0.02260  -0.98874
   D112      -3.10522  -0.00010   0.00649   0.01613   0.02262  -3.08260
   D113       1.08439   0.00033   0.00059   0.00402   0.00461   1.08900
   D114      -3.10679   0.00031   0.00069   0.00401   0.00470  -3.10209
   D115      -1.01694   0.00032   0.00060   0.00402   0.00461  -1.01232
   D116      -3.06236  -0.00021   0.00136   0.00216   0.00352  -3.05884
   D117      -0.97036  -0.00022   0.00145   0.00216   0.00361  -0.96674
   D118       1.11950  -0.00021   0.00137   0.00216   0.00352   1.12302
   D119      -0.98504  -0.00007   0.00085   0.00160   0.00245  -0.98259
   D120       1.10697  -0.00009   0.00095   0.00160   0.00254   1.10951
   D121      -3.08636  -0.00008   0.00086   0.00160   0.00245  -3.08391
   D122      -3.12564   0.00000  -0.00065  -0.00167  -0.00232  -3.12796
   D123       0.01679   0.00003  -0.00110  -0.00144  -0.00255   0.01425
   D124      -0.00518   0.00001  -0.00033  -0.00007  -0.00040  -0.00558
   D125       3.13726   0.00005  -0.00079   0.00016  -0.00063   3.13663
   D126       3.12386  -0.00001   0.00061   0.00158   0.00219   3.12605
   D127      -0.01981  -0.00001   0.00092   0.00225   0.00317  -0.01664
   D128       0.00341  -0.00001   0.00028  -0.00001   0.00027   0.00368
   D129      -3.14025  -0.00001   0.00059   0.00066   0.00125  -3.13900
   D130       2.01431   0.00005   0.00331  -0.00099   0.00232   2.01663
   D131      -0.08698   0.00008   0.00288  -0.00147   0.00141  -0.08557
   D132      -2.17271   0.00001   0.00343  -0.00110   0.00233  -2.17038
   D133      -0.01400   0.00001   0.00331  -0.00100   0.00231  -0.01169
   D134      -2.11530   0.00004   0.00288  -0.00148   0.00140  -2.11390
   D135       2.08216  -0.00003   0.00343  -0.00111   0.00232   2.08448
   D136      -2.14853  -0.00001   0.00324  -0.00172   0.00152  -2.14701
   D137       2.03336   0.00002   0.00281  -0.00220   0.00061   2.03397
   D138      -0.05236  -0.00005   0.00336  -0.00183   0.00152  -0.05084
   D139      -2.04239   0.00012  -0.00353   0.00038  -0.00315  -2.04554
   D140       2.18961   0.00016  -0.00350   0.00068  -0.00282   2.18679
   D141       0.02694   0.00009  -0.00333   0.00050  -0.00283   0.02411
   D142      -0.04035  -0.00003  -0.00345  -0.00045  -0.00390  -0.04425
   D143      -2.09154   0.00002  -0.00342  -0.00014  -0.00356  -2.09510
   D144       2.02897  -0.00005  -0.00325  -0.00033  -0.00358   2.02540
   D145       2.09942  -0.00003  -0.00334   0.00026  -0.00308   2.09634
   D146       0.04823   0.00001  -0.00331   0.00056  -0.00275   0.04549
   D147      -2.11444  -0.00006  -0.00313   0.00038  -0.00276  -2.11720
   D148       3.09033  -0.00010  -0.00181  -0.00847  -0.01029   3.08004
   D149      -0.03115  -0.00008  -0.00149  -0.00828  -0.00977  -0.04092
   D150       0.01847  -0.00002  -0.00098  -0.00037  -0.00134   0.01713
   D151      -3.10301  -0.00001  -0.00065  -0.00018  -0.00083  -3.10384
   D152      -3.09299   0.00006   0.00234   0.00970   0.01204  -3.08095
   D153       0.03287   0.00009   0.00320   0.01117   0.01437   0.04724
   D154      -0.02205   0.00001   0.00150   0.00152   0.00301  -0.01904
   D155       3.10381   0.00004   0.00235   0.00299   0.00534   3.10915
   D156       0.06403   0.00001  -0.00214   0.00214   0.00000   0.06404
   D157       2.11952   0.00001  -0.00212   0.00212   0.00001   2.11952
   D158      -2.00218   0.00006  -0.00217   0.00228   0.00011  -2.00207
   D159       2.15953  -0.00002  -0.00216   0.00244   0.00028   2.15981
   D160      -2.06818  -0.00002  -0.00213   0.00242   0.00029  -2.06789
   D161       0.09331   0.00003  -0.00219   0.00258   0.00039   0.09370
   D162      -2.01925   0.00003  -0.00209   0.00246   0.00037  -2.01888
   D163       0.03623   0.00003  -0.00206   0.00244   0.00038   0.03661
   D164       2.19772   0.00008  -0.00212   0.00259   0.00048   2.19820
   D165       0.00339  -0.00001   0.00010   0.00008   0.00019   0.00358
   D166      -3.13512  -0.00001   0.00019  -0.00006   0.00013  -3.13498
   D167      -3.13905  -0.00004   0.00056  -0.00014   0.00041  -3.13863
   D168       0.00563  -0.00005   0.00064  -0.00028   0.00036   0.00599
   D169       0.00016   0.00000   0.00000   0.00008   0.00008   0.00024
   D170       3.13942   0.00000   0.00016   0.00006   0.00022   3.13964
   D171      -3.13937   0.00000  -0.00030  -0.00059  -0.00090  -3.14027
   D172      -0.00011   0.00000  -0.00015  -0.00061  -0.00076  -0.00087
   D173      -0.00041   0.00000  -0.00002  -0.00143  -0.00146  -0.00187
   D174      -3.13489  -0.00003   0.00053  -0.00100  -0.00047  -3.13536
   D175       3.12098  -0.00002  -0.00035  -0.00162  -0.00197   3.11901
   D176      -0.01349  -0.00005   0.00021  -0.00119  -0.00099  -0.01448
   D177       0.00755   0.00001  -0.00101  -0.00084  -0.00185   0.00570
   D178      -3.13788  -0.00001  -0.00077  -0.00214  -0.00290  -3.14078
   D179      -3.11834  -0.00001  -0.00187  -0.00232  -0.00418  -3.12252
   D180       0.01942  -0.00003  -0.00162  -0.00362  -0.00524   0.01418
   D181       0.00022   0.00000   0.00019  -0.00002   0.00017   0.00039
   D182      -3.13939  -0.00001   0.00007   0.00006   0.00013  -3.13926
   D183       3.13872   0.00000   0.00010   0.00013   0.00022   3.13894
   D184      -0.00089   0.00000  -0.00002   0.00021   0.00019  -0.00071
   D185      -0.00199   0.00001  -0.00024  -0.00006  -0.00030  -0.00229
   D186       3.13762   0.00001  -0.00012  -0.00014  -0.00026   3.13735
   D187      -3.14125   0.00001  -0.00040  -0.00005  -0.00044   3.14150
   D188      -0.00164   0.00001  -0.00028  -0.00013  -0.00041  -0.00204
   D189       3.09684   0.00000   0.00096   0.00294   0.00390   3.10074
   D190      -0.01440   0.00003   0.00054   0.00209   0.00263  -0.01178
   D191      -0.05189   0.00003   0.00040   0.00250   0.00291  -0.04898
   D192       3.12005   0.00006  -0.00002   0.00166   0.00164   3.12169
   D193      -3.10033  -0.00001  -0.00045  -0.00182  -0.00227  -3.10260
   D194       0.01091  -0.00004  -0.00003  -0.00098  -0.00101   0.00990
   D195       0.04512   0.00002  -0.00070  -0.00051  -0.00120   0.04392
   D196      -3.12682  -0.00002  -0.00028   0.00033   0.00006  -3.12677
         Item               Value     Threshold  Converged?
 Maximum Force            0.003916     0.000450     NO 
 RMS     Force            0.000480     0.000300     NO 
 Maximum Displacement     0.318600     0.001800     NO 
 RMS     Displacement     0.069976     0.001200     NO 
 Predicted change in Energy=-1.853711D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.339910   -1.652461   -0.382966
      2         15           0       -0.138540   -1.369525    2.608595
      3          8           0        0.226020   -1.197406    1.036724
      4          8           0        3.873180   -0.250856   -0.680118
      5          8           0        7.235573   -0.084683   -0.996891
      6          8           0       -4.253967   -2.412953   -1.142812
      7          8           0       -3.229096   -2.044856    0.975289
      8          8           0       -0.924463   -2.737657    2.689979
      9          8           0        1.286037   -1.742224    3.185314
     10          8           0        3.001423    0.044824    1.393977
     11          8           0       -0.840078   -0.182410    3.077532
     12          7           0       -1.857380   -1.724972   -1.085823
     13          7           0        1.808565    0.715698   -0.531200
     14          7           0       -4.965920    3.986550   -0.635343
     15          6           0       -0.407497   -0.166780    0.318819
     16          6           0        0.574977    1.045054    0.142059
     17          6           0       -0.852658   -0.698507   -1.062926
     18          6           0       -1.502850   -2.910872   -1.836093
     19          6           0       -0.168251    2.203504   -0.545027
     20          6           0       -0.500918   -3.854648   -1.145697
     21          6           0        0.481111    3.517337   -0.289852
     22          6           0        5.098379   -0.687298   -0.065055
     23          6           0       -3.750103   -0.041736   -0.452173
     24          6           0       -1.194342   -4.747447   -0.140862
     25          6           0        0.195863   -4.690758   -2.199602
     26          6           0        5.618603   -1.866732   -0.894484
     27          6           0        2.863459    0.169374    0.161910
     28          6           0        6.156211    0.417229   -0.207808
     29          6           0        6.937173   -1.394545   -1.492460
     30          6           0        0.506209    4.054280    1.003706
     31          6           0        1.052840    4.240875   -1.342739
     32          6           0       -4.213150    0.525749   -1.651171
     33          6           0       -3.741665    0.773171    0.693547
     34          6           0        1.100393    5.292401    1.238596
     35          6           0        1.644809    5.480796   -1.105111
     36          6           0       -4.629737    1.839966   -1.727194
     37          6           0       -4.149383    2.092649    0.651859
     38          6           0        1.670908    6.007930    0.185371
     39          6           0       -4.601442    2.667062   -0.568582
     40          1           0       -1.295751    0.204441    0.912468
     41          1           0        0.855931    1.390261    1.186884
     42          1           0        0.069958   -1.080878   -1.584332
     43          1           0       -1.243337    0.190482   -1.643970
     44          1           0       -2.446931   -3.487780   -2.066604
     45          1           0       -1.062065   -2.594862   -2.826846
     46          1           0       -0.242550    2.024085   -1.652758
     47          1           0       -1.216302    2.227107   -0.134045
     48          1           0        0.272694   -3.237050   -0.604595
     49          1           0        1.795165    0.614239   -1.517475
     50          1           0        4.923151   -0.962938    1.006090
     51          1           0       -1.739152   -4.135431    0.620209
     52          1           0       -0.443991   -5.379238    0.391959
     53          1           0       -1.927776   -5.420875   -0.647075
     54          1           0        0.780524   -4.042396   -2.895194
     55          1           0        0.896819   -5.410030   -1.712542
     56          1           0       -0.548234   -5.271516   -2.795916
     57          1           0        4.886867   -2.140483   -1.693330
     58          1           0        5.768240   -2.759930   -0.239431
     59          1           0        6.586978    0.705856    0.784863
     60          1           0        5.744194    1.318524   -0.728991
     61          1           0        7.797285   -2.047885   -1.196667
     62          1           0        6.885848   -1.321181   -2.609778
     63          1           0        0.054894    3.494874    1.837905
     64          1           0        1.037699    3.831714   -2.363778
     65          1           0       -4.262138   -0.107964   -2.555258
     66          1           0       -3.410629    0.343022    1.661358
     67          1           0        1.121445    5.704274    2.258565
     68          1           0        2.093112    6.041122   -1.938484
     69          1           0       -4.991159    2.245203   -2.683800
     70          1           0       -4.126590    2.696582    1.571677
     71          1           0        2.141285    6.983963    0.373505
     72          1           0       -1.835812   -2.755420    2.384580
     73          1           0        2.036495   -1.294026    2.790036
     74          1           0       -5.059190    4.505807    0.201700
     75          1           0       -5.407827    4.327092   -1.451997
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0962758      0.0680053      0.0492859
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2739.9996908237 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.691107249334     A.U. after   14 cycles
             Convg  =    0.5201D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000421851    0.000774164   -0.000584752
      2       15           0.003350306    0.002659666    0.000480189
      3        8          -0.000052857   -0.002318036   -0.000569676
      4        8          -0.000700747    0.000368594   -0.000914156
      5        8           0.000180654    0.000024079    0.000114355
      6        8           0.000480611   -0.000648068   -0.000224920
      7        8          -0.001188884   -0.000940379   -0.000065442
      8        8          -0.002011854    0.000891557   -0.000787012
      9        8           0.000438900   -0.001081945    0.001164614
     10        8          -0.000047898   -0.000919442   -0.000277178
     11        8          -0.000135697    0.000313167    0.000760841
     12        7          -0.000315841   -0.000577411    0.000140381
     13        7          -0.000572725   -0.000538880    0.001617577
     14        7          -0.000123612    0.000185587   -0.000004497
     15        6          -0.001517184    0.000156453   -0.001527419
     16        6           0.000815327    0.003044153    0.001050512
     17        6           0.000932465   -0.001105789    0.000431082
     18        6          -0.000475214    0.000887686    0.000436624
     19        6           0.001211722   -0.000696657   -0.000540163
     20        6           0.000052586   -0.000477040   -0.000620765
     21        6          -0.000672529   -0.000483618   -0.000394993
     22        6           0.000183870   -0.000599087   -0.000885724
     23        6          -0.000215086    0.000554875   -0.000323981
     24        6           0.000543340   -0.000535118    0.000080075
     25        6           0.000120823   -0.000250514    0.000426574
     26        6          -0.000218999    0.000247103    0.000956052
     27        6           0.001092050    0.001224283    0.000666754
     28        6          -0.000265321    0.000563179   -0.000006231
     29        6           0.000223355   -0.000431657   -0.000144457
     30        6           0.000283790    0.000149290    0.000017030
     31        6           0.000058530    0.000161045    0.000071254
     32        6          -0.000085932    0.000167635    0.000079941
     33        6          -0.000229882    0.000467437    0.000139014
     34        6          -0.000182109   -0.000168592    0.000009029
     35        6           0.000111846    0.000126092    0.000134056
     36        6           0.000076568   -0.000172111    0.000153680
     37        6          -0.000107772    0.000172983    0.000085488
     38        6           0.000004050    0.000087482    0.000055233
     39        6           0.000257618   -0.000102201   -0.000210757
     40        1          -0.000170749   -0.000767147   -0.000048662
     41        1           0.000062470   -0.000341713   -0.000087366
     42        1          -0.000571297    0.000222049   -0.000550151
     43        1           0.000216104    0.000534594    0.000349729
     44        1          -0.000032181    0.000371527    0.000337271
     45        1           0.000084585   -0.000512295    0.000212783
     46        1          -0.000169123   -0.000090721    0.001072525
     47        1          -0.000372170   -0.000017557   -0.000352757
     48        1           0.000013080    0.000146149    0.000062013
     49        1           0.000295661    0.000040049   -0.001410851
     50        1          -0.000073676    0.000427579    0.000731416
     51        1          -0.000212900   -0.000207685    0.000235032
     52        1          -0.000155942    0.000295778    0.000110932
     53        1          -0.000002243   -0.000091429   -0.000039331
     54        1          -0.000100771   -0.000092590   -0.000110651
     55        1          -0.000173575    0.000270960    0.000024349
     56        1           0.000143265    0.000072482   -0.000140846
     57        1           0.000398252   -0.000078665   -0.000413640
     58        1          -0.000083722   -0.000341730   -0.000118181
     59        1          -0.000038917    0.000070541   -0.000196758
     60        1           0.000121749   -0.000283939   -0.000129651
     61        1          -0.000145614    0.000178166   -0.000011327
     62        1          -0.000189402   -0.000066956    0.000216130
     63        1           0.000022499    0.000182301    0.000046101
     64        1           0.000027614    0.000103640    0.000035815
     65        1           0.000038393    0.000023999   -0.000110777
     66        1          -0.000140314   -0.000024896   -0.000277693
     67        1           0.000072887    0.000010657   -0.000019521
     68        1          -0.000067921   -0.000065144   -0.000027232
     69        1          -0.000079428    0.000087655   -0.000063736
     70        1          -0.000075462    0.000019312    0.000032884
     71        1           0.000019968   -0.000022033   -0.000032987
     72        1           0.000582013   -0.001346179    0.000877987
     73        1          -0.001016861    0.000013341   -0.001170259
     74        1           0.000082159    0.000041818   -0.000089448
     75        1          -0.000028550    0.000058121    0.000068626
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003350306 RMS     0.000625023

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004399654 RMS     0.000536308
 Search for a local minimum.
 Step number  35 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   33   34   35
 DE= -2.85D-04 DEPred=-1.85D-04 R= 1.54D+00
 SS=  1.41D+00  RLast= 3.65D-01 DXNew= 2.2782D+00 1.0935D+00
 Trust test= 1.54D+00 RLast= 3.65D-01 DXMaxT set to 1.35D+00
     Eigenvalues ---    0.00040   0.00168   0.00241   0.00316   0.00369
     Eigenvalues ---    0.00379   0.00450   0.00534   0.00620   0.00779
     Eigenvalues ---    0.00841   0.00871   0.00984   0.01360   0.01398
     Eigenvalues ---    0.01442   0.01528   0.01555   0.01562   0.01663
     Eigenvalues ---    0.01844   0.01942   0.01972   0.02122   0.02122
     Eigenvalues ---    0.02152   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02158   0.02160   0.02166   0.02225   0.02307
     Eigenvalues ---    0.02789   0.02968   0.03310   0.03482   0.03709
     Eigenvalues ---    0.03904   0.04130   0.04170   0.04412   0.04569
     Eigenvalues ---    0.04699   0.04886   0.04909   0.05159   0.05173
     Eigenvalues ---    0.05349   0.05385   0.05426   0.05579   0.05592
     Eigenvalues ---    0.05596   0.05681   0.05704   0.05762   0.05853
     Eigenvalues ---    0.05931   0.06248   0.06536   0.06628   0.06855
     Eigenvalues ---    0.07280   0.07354   0.08533   0.08767   0.09321
     Eigenvalues ---    0.09775   0.10004   0.10490   0.11013   0.11087
     Eigenvalues ---    0.11464   0.11559   0.11689   0.11877   0.12824
     Eigenvalues ---    0.13308   0.13757   0.13880   0.14451   0.15304
     Eigenvalues ---    0.15559   0.15856   0.15955   0.15979   0.15987
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16009   0.16019
     Eigenvalues ---    0.16030   0.16036   0.16081   0.16142   0.16241
     Eigenvalues ---    0.16439   0.16770   0.17139   0.17767   0.19164
     Eigenvalues ---    0.19534   0.20638   0.20755   0.21608   0.21712
     Eigenvalues ---    0.21999   0.22001   0.22012   0.22108   0.22596
     Eigenvalues ---    0.22854   0.23034   0.23539   0.23620   0.24078
     Eigenvalues ---    0.24645   0.24923   0.24990   0.25022   0.25198
     Eigenvalues ---    0.25621   0.27383   0.28722   0.28991   0.29224
     Eigenvalues ---    0.29498   0.29535   0.30034   0.30568   0.31003
     Eigenvalues ---    0.31347   0.31654   0.32325   0.33412   0.33913
     Eigenvalues ---    0.33943   0.34055   0.34074   0.34117   0.34147
     Eigenvalues ---    0.34181   0.34182   0.34210   0.34219   0.34231
     Eigenvalues ---    0.34235   0.34251   0.34361   0.34371   0.34376
     Eigenvalues ---    0.34395   0.34524   0.34649   0.34720   0.34947
     Eigenvalues ---    0.35134   0.35162   0.35172   0.35195   0.35201
     Eigenvalues ---    0.35254   0.35258   0.35275   0.35282   0.35349
     Eigenvalues ---    0.36372   0.37018   0.39210   0.39320   0.40742
     Eigenvalues ---    0.42049   0.42134   0.42275   0.42383   0.44074
     Eigenvalues ---    0.44953   0.45417   0.45710   0.45753   0.46412
     Eigenvalues ---    0.46443   0.46460   0.46473   0.46497   0.46519
     Eigenvalues ---    0.46807   0.46869   0.47400   0.47869   0.49178
     Eigenvalues ---    0.49618   0.51052   0.51405   0.52948   0.54822
     Eigenvalues ---    0.62514   0.68905   0.75398   0.81510   0.88341
     Eigenvalues ---    0.93505   0.96073   1.13302   1.668441000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-1.76233322D-04.
 DIIS coeffs:      2.15664     -0.23790     -0.66441     -0.56247      0.30814
 Iteration  1 RMS(Cart)=  0.23764221 RMS(Int)=  0.02827495
 Iteration  2 RMS(Cart)=  0.02461830 RMS(Int)=  0.01070199
 Iteration  3 RMS(Cart)=  0.00999428 RMS(Int)=  0.00065779
 Iteration  4 RMS(Cart)=  0.00064135 RMS(Int)=  0.00026466
 Iteration  5 RMS(Cart)=  0.00000192 RMS(Int)=  0.00026466
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00026466
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66660   0.00030   0.00039   0.00044   0.00083   2.66743
    R2        2.67989  -0.00021   0.00006  -0.00107  -0.00100   2.67889
    R3        3.10350  -0.00167  -0.00134   0.00292   0.00158   3.10509
    R4        3.14370  -0.00157  -0.00368  -0.00340  -0.00708   3.13662
    R5        3.06655   0.00166  -0.00282  -0.00161  -0.00443   3.06211
    R6        2.98558  -0.00126   0.00048  -0.00063  -0.00015   2.98542
    R7        2.98847   0.00004  -0.00125  -0.00192  -0.00317   2.98530
    R8        2.75233   0.00012   0.00089   0.00072   0.00161   2.75394
    R9        2.65836  -0.00099   0.00287  -0.00236   0.00051   2.65887
   R10        2.71878  -0.00021   0.00005   0.00031   0.00036   2.71913
   R11        2.60833   0.00098   0.00020   0.00220   0.00241   2.61074
   R12        2.69880  -0.00036  -0.00042   0.00020  -0.00021   2.69859
   R13        2.70592  -0.00030  -0.00004   0.00026   0.00027   2.70619
   R14        1.81664   0.00077  -0.00231  -0.00026  -0.00256   1.81407
   R15        1.81287   0.00138  -0.00160   0.00146  -0.00015   1.81272
   R16        2.35461  -0.00050  -0.00031   0.00022  -0.00010   2.35452
   R17        2.71465  -0.00120  -0.00110  -0.00088  -0.00198   2.71267
   R18        2.73518  -0.00077  -0.00078   0.00207   0.00129   2.73647
   R19        2.72769   0.00000  -0.00171  -0.00127  -0.00297   2.72471
   R20        2.59909  -0.00020  -0.00578  -0.00413  -0.00991   2.58918
   R21        1.87380   0.00143  -0.00235  -0.00006  -0.00241   1.87138
   R22        2.58992  -0.00029  -0.00178   0.00024  -0.00155   2.58838
   R23        1.86975  -0.00011  -0.00063  -0.00049  -0.00112   1.86862
   R24        1.86899  -0.00009  -0.00071  -0.00052  -0.00123   1.86776
   R25        2.96695  -0.00238   0.00405  -0.00420  -0.00015   2.96680
   R26        2.92152  -0.00050   0.00414  -0.00518  -0.00104   2.92048
   R27        2.13733   0.00014  -0.00104  -0.00103  -0.00207   2.13526
   R28        2.90704   0.00077  -0.00194   0.00212   0.00018   2.90722
   R29        2.14612  -0.00007  -0.00270  -0.00074  -0.00344   2.14268
   R30        2.12902   0.00081  -0.00130   0.00108  -0.00023   2.12879
   R31        2.13844  -0.00053   0.00175   0.00005   0.00180   2.14024
   R32        2.90995  -0.00081   0.00028  -0.00008   0.00020   2.91015
   R33        2.13568   0.00007  -0.00159   0.00089  -0.00070   2.13498
   R34        2.13443  -0.00003   0.00084  -0.00007   0.00078   2.13520
   R35        2.81115   0.00013  -0.00068   0.00052  -0.00016   2.81099
   R36        2.12523  -0.00107   0.00309  -0.00095   0.00213   2.12736
   R37        2.12783  -0.00050   0.00012  -0.00078  -0.00066   2.12717
   R38        2.85819   0.00000  -0.00191   0.00141  -0.00050   2.85769
   R39        2.86298  -0.00017   0.00134  -0.00153  -0.00019   2.86279
   R40        2.13187  -0.00004   0.00071   0.00008   0.00078   2.13265
   R41        2.64712  -0.00009  -0.00071   0.00003  -0.00068   2.64644
   R42        2.64491  -0.00039   0.00059  -0.00008   0.00051   2.64542
   R43        2.89668  -0.00040   0.00032   0.00105   0.00134   2.89802
   R44        2.90266  -0.00001   0.00079   0.00091   0.00165   2.90431
   R45        2.11618   0.00084  -0.00203   0.00108  -0.00096   2.11522
   R46        2.65508  -0.00024  -0.00008   0.00028   0.00020   2.65528
   R47        2.65694  -0.00039   0.00056   0.00144   0.00201   2.65895
   R48        2.11329   0.00026  -0.00026   0.00033   0.00007   2.11336
   R49        2.10947   0.00034  -0.00071   0.00054  -0.00017   2.10929
   R50        2.11082  -0.00002  -0.00027   0.00037   0.00010   2.11092
   R51        2.10944   0.00017  -0.00022   0.00022   0.00000   2.10944
   R52        2.10933   0.00032  -0.00051   0.00041  -0.00011   2.10922
   R53        2.10986   0.00020  -0.00015   0.00034   0.00019   2.11005
   R54        2.87783   0.00011  -0.00038   0.00057   0.00022   2.87804
   R55        2.11154   0.00056  -0.00111   0.00089  -0.00022   2.11132
   R56        2.11218  -0.00035   0.00106  -0.00001   0.00106   2.11324
   R57        2.11638  -0.00013   0.00004   0.00030   0.00034   2.11671
   R58        2.11592   0.00033  -0.00064   0.00052  -0.00011   2.11581
   R59        2.11627   0.00023  -0.00047   0.00040  -0.00007   2.11620
   R60        2.11819  -0.00023   0.00044   0.00029   0.00073   2.11892
   R61        2.63288   0.00009  -0.00030  -0.00004  -0.00034   2.63254
   R62        2.08085   0.00014  -0.00097  -0.00017  -0.00114   2.07971
   R63        2.63500  -0.00002   0.00018   0.00002   0.00021   2.63521
   R64        2.07884   0.00000   0.00020   0.00018   0.00038   2.07922
   R65        2.60925  -0.00008  -0.00037  -0.00038  -0.00075   2.60851
   R66        2.08844   0.00012  -0.00017   0.00037   0.00020   2.08864
   R67        2.61096  -0.00022   0.00014   0.00026   0.00040   2.61137
   R68        2.09689  -0.00016   0.00185   0.00222   0.00407   2.10096
   R69        2.63666  -0.00005   0.00041   0.00013   0.00054   2.63720
   R70        2.07906  -0.00004   0.00009   0.00004   0.00013   2.07919
   R71        2.63473   0.00005   0.00005  -0.00001   0.00004   2.63477
   R72        2.07823   0.00008  -0.00004   0.00027   0.00024   2.07847
   R73        2.69063  -0.00006   0.00103   0.00101   0.00203   2.69266
   R74        2.07865  -0.00004  -0.00001  -0.00005  -0.00006   2.07858
   R75        2.68832   0.00025  -0.00032   0.00026  -0.00006   2.68826
   R76        2.07983   0.00004   0.00022   0.00029   0.00051   2.08034
   R77        2.07809   0.00000  -0.00005   0.00010   0.00005   2.07814
    A1        2.00120   0.00080  -0.00284  -0.00126  -0.00411   1.99708
    A2        1.90762   0.00138  -0.00057  -0.00083  -0.00143   1.90619
    A3        1.91739  -0.00004   0.00415  -0.00331   0.00082   1.91821
    A4        1.90407  -0.00068  -0.00375   0.00006  -0.00368   1.90040
    A5        1.90394  -0.00027   0.00091   0.00029   0.00124   1.90518
    A6        1.82093  -0.00139   0.00253   0.00574   0.00827   1.82920
    A7        1.82710   0.00098   0.00076   0.00200   0.00267   1.82976
    A8        1.74759  -0.00161   0.00237  -0.00538  -0.00325   1.74433
    A9        1.91095   0.00105  -0.00443   0.00675   0.00179   1.91274
   A10        1.79799   0.00077  -0.01078  -0.00559  -0.01626   1.78172
   A11        2.03714  -0.00038  -0.01676  -0.01845  -0.03506   2.00208
   A12        2.10432  -0.00078   0.02889   0.02056   0.04931   2.15363
   A13        2.06107   0.00440   0.00122   0.00564   0.00686   2.06793
   A14        2.04264   0.00005  -0.00038  -0.00034  -0.00071   2.04193
   A15        1.93394  -0.00008  -0.00037   0.00023  -0.00025   1.93369
   A16        2.06148  -0.00199   0.00509  -0.00281   0.00228   2.06376
   A17        2.03121   0.00037   0.00324   0.00857   0.01182   2.04302
   A18        2.20557  -0.00212   0.01112   0.01579   0.02570   2.23127
   A19        2.07046   0.00036  -0.00597  -0.01164  -0.01859   2.05187
   A20        2.00688   0.00176  -0.00534  -0.00476  -0.01111   1.99578
   A21        2.10722   0.00011   0.00927   0.00312   0.00993   2.11714
   A22        2.06660   0.00000   0.00239   0.00639   0.00627   2.07286
   A23        2.06119  -0.00013   0.00580   0.00837   0.01171   2.07290
   A24        2.08188   0.00001   0.00073   0.00126   0.00182   2.08369
   A25        2.08351  -0.00002   0.00113   0.00153   0.00248   2.08599
   A26        2.06658  -0.00001   0.00232   0.00147   0.00362   2.07020
   A27        1.91891  -0.00035  -0.01020  -0.01237  -0.02255   1.89637
   A28        1.91113  -0.00088   0.00573   0.00796   0.01362   1.92475
   A29        1.90316   0.00054   0.00279   0.00564   0.00822   1.91138
   A30        1.92307   0.00123   0.00077  -0.00039   0.00046   1.92353
   A31        1.87256  -0.00039  -0.00329  -0.00065  -0.00394   1.86862
   A32        1.93463  -0.00015   0.00392  -0.00051   0.00332   1.93794
   A33        1.99455  -0.00042   0.00232  -0.00248  -0.00017   1.99438
   A34        1.95671   0.00002   0.00022   0.00161   0.00181   1.95852
   A35        1.86194   0.00024  -0.00168  -0.00084  -0.00252   1.85942
   A36        1.90625   0.00039   0.00196   0.00028   0.00223   1.90848
   A37        1.86068   0.00016   0.00016   0.00105   0.00122   1.86190
   A38        1.87709  -0.00040  -0.00347   0.00050  -0.00297   1.87412
   A39        2.05036  -0.00340   0.00493   0.00393   0.00886   2.05922
   A40        1.89956   0.00103  -0.00134  -0.00046  -0.00185   1.89770
   A41        1.88777   0.00085  -0.00582   0.00073  -0.00511   1.88266
   A42        1.86979   0.00078   0.00230  -0.00099   0.00130   1.87109
   A43        1.86307   0.00119   0.00333  -0.00361  -0.00025   1.86281
   A44        1.88780  -0.00031  -0.00397   0.00014  -0.00385   1.88395
   A45        2.01433  -0.00074  -0.00260   0.00082  -0.00178   2.01255
   A46        1.89585   0.00020  -0.00075   0.00094   0.00018   1.89603
   A47        1.89763   0.00000   0.00454  -0.00116   0.00337   1.90100
   A48        1.89876  -0.00016  -0.00119  -0.00247  -0.00366   1.89510
   A49        1.88686   0.00069   0.00322   0.00301   0.00623   1.89309
   A50        1.86493   0.00006  -0.00335  -0.00132  -0.00466   1.86027
   A51        1.95798  -0.00073   0.00110   0.00050   0.00159   1.95957
   A52        1.93019   0.00029   0.00355  -0.00065   0.00290   1.93309
   A53        1.87806   0.00028  -0.00332  -0.00051  -0.00383   1.87423
   A54        1.91633   0.00023  -0.00344  -0.00057  -0.00401   1.91232
   A55        1.90200   0.00013   0.00124   0.00153   0.00277   1.90477
   A56        1.87692  -0.00018   0.00087  -0.00028   0.00060   1.87752
   A57        1.94050  -0.00086  -0.00288  -0.00381  -0.00668   1.93382
   A58        1.90245   0.00030   0.00228   0.00141   0.00369   1.90614
   A59        1.90255   0.00030   0.00249   0.00314   0.00562   1.90817
   A60        1.92542   0.00053   0.00033   0.00070   0.00104   1.92646
   A61        1.89535  -0.00004  -0.00187   0.00002  -0.00184   1.89351
   A62        1.89695  -0.00022  -0.00030  -0.00140  -0.00172   1.89523
   A63        2.09990  -0.00058   0.00161  -0.00029   0.00132   2.10122
   A64        2.10115   0.00028  -0.00001   0.00048   0.00047   2.10162
   A65        2.08197   0.00029  -0.00155  -0.00019  -0.00175   2.08022
   A66        1.86618  -0.00012  -0.00100  -0.00097  -0.00191   1.86426
   A67        1.90563   0.00011   0.00047   0.00161   0.00213   1.90776
   A68        1.92873   0.00006  -0.00033  -0.00013  -0.00050   1.92823
   A69        1.84343  -0.00006  -0.00013  -0.00026  -0.00057   1.84286
   A70        1.96198  -0.00002   0.00021   0.00018   0.00044   1.96243
   A71        1.95374   0.00001   0.00073  -0.00040   0.00038   1.95412
   A72        2.10346   0.00038   0.00090   0.00037   0.00119   2.10466
   A73        2.12445  -0.00088  -0.00238  -0.00167  -0.00413   2.12033
   A74        2.05249   0.00050   0.00079   0.00061   0.00134   2.05382
   A75        1.93097  -0.00025  -0.00100  -0.00106  -0.00206   1.92891
   A76        1.92093   0.00016  -0.00079   0.00063  -0.00016   1.92077
   A77        1.93460  -0.00007   0.00020  -0.00010   0.00009   1.93469
   A78        1.88849  -0.00002   0.00180   0.00096   0.00276   1.89125
   A79        1.89492   0.00018  -0.00021  -0.00038  -0.00059   1.89433
   A80        1.89279   0.00001   0.00007  -0.00002   0.00006   1.89285
   A81        1.93245  -0.00002   0.00028  -0.00071  -0.00043   1.93201
   A82        1.91867   0.00004  -0.00022  -0.00026  -0.00048   1.91819
   A83        1.93060   0.00009  -0.00058  -0.00004  -0.00062   1.92998
   A84        1.89365  -0.00002   0.00013   0.00054   0.00067   1.89432
   A85        1.89481  -0.00004   0.00018   0.00016   0.00034   1.89515
   A86        1.89272  -0.00005   0.00023   0.00035   0.00058   1.89330
   A87        1.84185  -0.00005  -0.00020   0.00012  -0.00024   1.84161
   A88        1.93168   0.00002  -0.00057  -0.00014  -0.00066   1.93102
   A89        1.92111   0.00004  -0.00049   0.00078   0.00033   1.92145
   A90        1.94148  -0.00004   0.00186  -0.00054   0.00136   1.94284
   A91        1.94120  -0.00003   0.00057   0.00015   0.00077   1.94197
   A92        1.88692   0.00006  -0.00115  -0.00034  -0.00151   1.88541
   A93        2.08494   0.00034  -0.00076   0.00059  -0.00019   2.08475
   A94        1.95475   0.00012  -0.00303   0.00057  -0.00248   1.95227
   A95        2.24328  -0.00048   0.00397  -0.00153   0.00242   2.24570
   A96        1.89560   0.00013  -0.00022  -0.00051  -0.00091   1.89469
   A97        1.86462  -0.00012  -0.00081  -0.00047  -0.00122   1.86340
   A98        1.87949  -0.00007   0.00110   0.00067   0.00184   1.88133
   A99        1.94748   0.00005  -0.00030   0.00110   0.00084   1.94832
   A100       1.94837  -0.00004   0.00012  -0.00091  -0.00076   1.94761
   A101       1.92480   0.00004   0.00011   0.00012   0.00021   1.92501
   A102       1.90517   0.00006   0.00061  -0.00016   0.00037   1.90554
   A103       1.85689  -0.00002  -0.00014  -0.00060  -0.00073   1.85617
   A104       1.86989  -0.00013  -0.00032   0.00033   0.00003   1.86992
   A105       1.96102  -0.00003   0.00086   0.00004   0.00091   1.96193
   A106       1.95202   0.00014  -0.00133   0.00034  -0.00098   1.95104
   A107       1.91414  -0.00002   0.00033   0.00003   0.00036   1.91450
   A108       2.09897  -0.00010   0.00140   0.00040   0.00180   2.10077
   A109       2.09152  -0.00004  -0.00138  -0.00064  -0.00202   2.08950
   A110       2.09270   0.00014  -0.00002   0.00024   0.00022   2.09292
   A111       2.10007  -0.00017   0.00085  -0.00006   0.00079   2.10086
   A112       2.09476  -0.00002   0.00072   0.00011   0.00083   2.09559
   A113       2.08835   0.00020  -0.00157  -0.00005  -0.00162   2.08673
   A114       2.13041  -0.00023   0.00006   0.00014   0.00019   2.13060
   A115       2.07273   0.00014   0.00018  -0.00025  -0.00007   2.07265
   A116       2.07987   0.00009  -0.00027   0.00011  -0.00017   2.07970
   A117       2.12604  -0.00018  -0.00097  -0.00111  -0.00210   2.12394
   A118       2.08042  -0.00004   0.00162   0.00244   0.00403   2.08444
   A119       2.07665   0.00022  -0.00057  -0.00126  -0.00185   2.07480
   A120       2.09768  -0.00011  -0.00013  -0.00032  -0.00045   2.09723
   A121       2.09109   0.00001   0.00127   0.00053   0.00180   2.09290
   A122       2.09440   0.00010  -0.00114  -0.00020  -0.00135   2.09306
   A123       2.09657   0.00005   0.00000   0.00017   0.00017   2.09674
   A124       2.09092   0.00003  -0.00105  -0.00020  -0.00125   2.08967
   A125       2.09570  -0.00008   0.00105   0.00003   0.00108   2.09678
   A126       2.09683  -0.00010  -0.00040  -0.00022  -0.00063   2.09620
   A127       2.09171  -0.00005   0.00083   0.00013   0.00096   2.09267
   A128       2.09462   0.00015  -0.00044   0.00009  -0.00035   2.09427
   A129       2.10048  -0.00013   0.00057   0.00065   0.00120   2.10169
   A130       2.08599   0.00001  -0.00125  -0.00139  -0.00264   2.08335
   A131       2.09670   0.00011   0.00069   0.00074   0.00143   2.09814
   A132       2.09110   0.00003  -0.00056   0.00000  -0.00057   2.09053
   A133       2.09547   0.00002  -0.00066  -0.00016  -0.00082   2.09464
   A134       2.09662  -0.00005   0.00123   0.00016   0.00139   2.09801
   A135       2.11104  -0.00004  -0.00053  -0.00016  -0.00068   2.11035
   A136       2.11185  -0.00011   0.00042   0.00013   0.00056   2.11241
   A137       2.05993   0.00015   0.00014   0.00005   0.00016   2.06009
    D1        2.59883  -0.00025  -0.08684  -0.09088  -0.17797   2.42086
    D2       -0.51645  -0.00082  -0.03792  -0.06114  -0.09882  -0.61527
    D3       -1.48368   0.00123  -0.09340  -0.09299  -0.18661  -1.67030
    D4        1.68422   0.00066  -0.04448  -0.06325  -0.10746   1.57676
    D5        0.54898  -0.00011  -0.09269  -0.08968  -0.18263   0.36635
    D6       -2.56630  -0.00068  -0.04377  -0.05994  -0.10348  -2.66978
    D7       -0.68427   0.00015   0.02481   0.03243   0.05722  -0.62705
    D8        2.37535   0.00026   0.01416   0.02228   0.03645   2.41180
    D9       -2.89158  -0.00064   0.02489   0.03613   0.06100  -2.83058
   D10        0.16803  -0.00054   0.01424   0.02598   0.04024   0.20827
   D11        1.35884   0.00098   0.02743   0.03298   0.06040   1.41925
   D12       -1.86473   0.00109   0.01678   0.02283   0.03964  -1.82509
   D13        1.95180   0.00075   0.02288   0.02952   0.05243   2.00422
   D14       -2.47330   0.00131   0.01235   0.02233   0.03472  -2.43858
   D15       -0.24487  -0.00002   0.04535   0.04665   0.09195  -0.15292
   D16       -1.31939  -0.00158  -0.08472  -0.11870  -0.20353  -1.52292
   D17       -3.13997  -0.00040  -0.08397  -0.11167  -0.19549   2.94773
   D18        0.79597   0.00027  -0.10023  -0.11987  -0.22015   0.57582
   D19        0.64909  -0.00073  -0.23801  -0.27292  -0.51064   0.13845
   D20        2.53047   0.00003  -0.23932  -0.27388  -0.51295   2.01752
   D21       -1.44432  -0.00040  -0.24964  -0.28859  -0.53876  -1.98308
   D22        1.77833   0.00043   0.07197   0.07600   0.14799   1.92632
   D23       -2.38968   0.00118   0.07015   0.07277   0.14281  -2.24687
   D24       -0.27016   0.00079   0.08020   0.08061   0.16091  -0.10925
   D25        2.49533   0.00003   0.01157   0.01421   0.02586   2.52119
   D26       -1.80130  -0.00004   0.01113   0.01418   0.02524  -1.77606
   D27        0.35490   0.00009   0.01215   0.01469   0.02683   0.38173
   D28       -0.11011   0.00029   0.00807   0.02056   0.02864  -0.08147
   D29        3.01089  -0.00042   0.01589   0.00304   0.01893   3.02981
   D30        0.08774   0.00001   0.01037   0.01249   0.02284   0.11058
   D31        2.19069   0.00008   0.00943   0.01325   0.02265   2.21335
   D32       -2.02486   0.00003   0.00971   0.01348   0.02320  -2.00166
   D33       -0.09610  -0.00003  -0.00202  -0.00290  -0.00492  -0.10102
   D34       -2.21603   0.00000  -0.00331  -0.00250  -0.00580  -2.22183
   D35        2.02072   0.00010  -0.00347  -0.00239  -0.00587   2.01485
   D36        0.95717   0.00005   0.02825   0.02437   0.05304   1.01021
   D37        3.08447  -0.00052   0.03378   0.02552   0.05972  -3.13900
   D38       -1.15158   0.00015   0.02506   0.02584   0.05136  -1.10022
   D39       -2.20990   0.00059  -0.01912  -0.00453  -0.02409  -2.23399
   D40       -0.08261   0.00002  -0.01359  -0.00338  -0.01741  -0.10002
   D41        1.96453   0.00068  -0.02230  -0.00306  -0.02577   1.93876
   D42       -1.84795   0.00045  -0.05920  -0.02362  -0.08202  -1.92997
   D43        0.28906  -0.00012  -0.06317  -0.02554  -0.08791   0.20115
   D44        2.31241   0.00006  -0.06509  -0.02723  -0.09152   2.22089
   D45        1.31702  -0.00001  -0.01569   0.00247  -0.01402   1.30300
   D46       -2.82916  -0.00057  -0.01966   0.00055  -0.01991  -2.84907
   D47       -0.80581  -0.00039  -0.02158  -0.00113  -0.02352  -0.82932
   D48       -1.45115   0.00000   0.00391   0.00203   0.00593  -1.44522
   D49        2.65098  -0.00020  -0.00080   0.00232   0.00151   2.65250
   D50        0.60049   0.00012   0.00432   0.00135   0.00567   0.60615
   D51        1.35579  -0.00010   0.05916   0.06374   0.12291   1.47870
   D52       -0.82526  -0.00031   0.05445   0.06404   0.11849  -0.70677
   D53       -2.87576   0.00002   0.05958   0.06306   0.12264  -2.75311
   D54        2.98954   0.00018   0.03599   0.04479   0.08101   3.07055
   D55       -0.17498  -0.00059   0.04459   0.02532   0.07014  -0.10484
   D56        0.18159   0.00026  -0.01835  -0.01637  -0.03495   0.14663
   D57       -2.98293  -0.00052  -0.00976  -0.03584  -0.04583  -3.02876
   D58        2.99355  -0.00002   0.00541   0.00535   0.01078   3.00432
   D59       -0.17799  -0.00007   0.00656   0.00570   0.01229  -0.16570
   D60        0.19547   0.00005  -0.00792  -0.00875  -0.01670   0.17877
   D61       -2.97607  -0.00001  -0.00677  -0.00840  -0.01519  -2.99125
   D62        1.01201  -0.00009  -0.00110  -0.00796  -0.00908   1.00293
   D63       -3.06366  -0.00006   0.00255  -0.00748  -0.00495  -3.06861
   D64       -1.04035  -0.00025  -0.00046  -0.00620  -0.00667  -1.04702
   D65       -1.09599   0.00044  -0.00216  -0.00965  -0.01183  -1.10782
   D66        1.11152   0.00046   0.00149  -0.00917  -0.00770   1.10382
   D67        3.13483   0.00027  -0.00152  -0.00788  -0.00942   3.12541
   D68        3.07946   0.00014  -0.00534  -0.00840  -0.01370   3.06576
   D69       -0.99621   0.00017  -0.00169  -0.00792  -0.00958  -1.00579
   D70        1.02710  -0.00002  -0.00470  -0.00664  -0.01129   1.01580
   D71        1.13319  -0.00012  -0.01257  -0.03401  -0.04655   1.08664
   D72       -1.00937   0.00025  -0.01610  -0.03534  -0.05142  -1.06079
   D73       -3.02841  -0.00034  -0.01426  -0.03327  -0.04749  -3.07590
   D74       -3.03734  -0.00033  -0.02104  -0.04448  -0.06552  -3.10286
   D75        1.10329   0.00004  -0.02456  -0.04582  -0.07040   1.03289
   D76       -0.91575  -0.00056  -0.02272  -0.04374  -0.06647  -0.98222
   D77       -0.96725  -0.00013  -0.02217  -0.04586  -0.06804  -1.03529
   D78       -3.10981   0.00024  -0.02569  -0.04719  -0.07291   3.10046
   D79        1.15434  -0.00035  -0.02386  -0.04512  -0.06899   1.08536
   D80       -1.29496  -0.00014   0.03307   0.03104   0.06411  -1.23085
   D81        0.85097  -0.00015   0.03199   0.03017   0.06217   0.91314
   D82        2.89635  -0.00005   0.03305   0.02918   0.06223   2.95858
   D83        2.75927   0.00009   0.02834   0.03288   0.06121   2.82048
   D84       -1.37799   0.00008   0.02726   0.03201   0.05927  -1.31872
   D85        0.66739   0.00018   0.02832   0.03102   0.05933   0.72672
   D86        0.74647  -0.00008   0.02900   0.03123   0.06023   0.80670
   D87        2.89239  -0.00009   0.02792   0.03036   0.05829   2.95068
   D88       -1.34541   0.00001   0.02898   0.02937   0.05835  -1.28705
   D89        1.41811  -0.00053   0.03991   0.03739   0.07730   1.49541
   D90       -2.73884  -0.00022   0.04000   0.03675   0.07674  -2.66210
   D91       -0.67076  -0.00014   0.04240   0.03769   0.08011  -0.59066
   D92       -0.71734  -0.00015   0.04365   0.03749   0.08113  -0.63621
   D93        1.40889   0.00015   0.04375   0.03685   0.08058   1.48947
   D94       -2.80622   0.00023   0.04614   0.03780   0.08394  -2.72227
   D95       -2.73647  -0.00051   0.04651   0.03874   0.08525  -2.65122
   D96       -0.61024  -0.00020   0.04660   0.03810   0.08470  -0.52554
   D97        1.45784  -0.00012   0.04900   0.03904   0.08806   1.54590
   D98       -1.15478  -0.00003  -0.02246  -0.02290  -0.04536  -1.20013
   D99        2.00624  -0.00003  -0.02484  -0.02303  -0.04788   1.95836
   D100       2.97468  -0.00007  -0.02530  -0.02199  -0.04729   2.92740
   D101      -0.14748  -0.00007  -0.02769  -0.02212  -0.04981  -0.19729
   D102       0.92309  -0.00005  -0.02510  -0.02222  -0.04732   0.87577
   D103      -2.19907  -0.00005  -0.02748  -0.02236  -0.04984  -2.24891
   D104      -0.99570   0.00002   0.03572   0.02817   0.06389  -0.93181
   D105      -3.08189   0.00009   0.03463   0.02724   0.06186  -3.02003
   D106       1.10743   0.00003   0.03492   0.02692   0.06184   1.16927
   D107      -3.10850  -0.00015   0.03453   0.02845   0.06298  -3.04552
   D108       1.08849  -0.00007   0.03344   0.02752   0.06095   1.14944
   D109      -1.00537  -0.00013   0.03373   0.02720   0.06093  -0.94444
   D110       1.09746  -0.00016   0.03584   0.02973   0.06557   1.16303
   D111      -0.98874  -0.00009   0.03474   0.02880   0.06355  -0.92519
   D112      -3.08260  -0.00015   0.03504   0.02848   0.06353  -3.01907
   D113       1.08900   0.00033   0.00888   0.01100   0.01987   1.10887
   D114      -3.10209   0.00031   0.00907   0.01105   0.02012  -3.08197
   D115      -1.01232   0.00033   0.00885   0.01130   0.02014  -0.99218
   D116      -3.05884  -0.00021   0.00701   0.00764   0.01464  -3.04420
   D117      -0.96674  -0.00022   0.00720   0.00769   0.01489  -0.95186
   D118       1.12302  -0.00021   0.00698   0.00793   0.01491   1.13793
   D119      -0.98259  -0.00008   0.00474   0.00722   0.01197  -0.97061
   D120       1.10951  -0.00009   0.00494   0.00727   0.01222   1.12173
   D121      -3.08391  -0.00008   0.00472   0.00752   0.01224  -3.07167
   D122      -3.12796   0.00002  -0.00340  -0.00108  -0.00447  -3.13244
   D123       0.01425   0.00004  -0.00440  -0.00271  -0.00711   0.00713
   D124      -0.00558   0.00002  -0.00102  -0.00094  -0.00196  -0.00754
   D125       3.13663   0.00004  -0.00202  -0.00257  -0.00460   3.13203
   D126       3.12605  -0.00002   0.00333   0.00129   0.00462   3.13067
   D127      -0.01664  -0.00003   0.00502   0.00185   0.00686  -0.00977
   D128       0.00368  -0.00001   0.00093   0.00116   0.00209   0.00578
   D129      -3.13900  -0.00002   0.00262   0.00172   0.00434  -3.13466
   D130       2.01663   0.00003   0.01272   0.01582   0.02853   2.04516
   D131      -0.08557   0.00010   0.01093   0.01647   0.02740  -0.05817
   D132      -2.17038  -0.00001   0.01303   0.01648   0.02949  -2.14089
   D133      -0.01169  -0.00002   0.01271   0.01455   0.02725   0.01555
   D134      -2.11390   0.00005   0.01092   0.01520   0.02612  -2.08778
   D135       2.08448  -0.00006   0.01302   0.01521   0.02820   2.11268
   D136      -2.14701   0.00001   0.01177   0.01512   0.02690  -2.12011
   D137       2.03397   0.00008   0.00998   0.01577   0.02577   2.05975
   D138      -0.05084  -0.00003   0.01208   0.01577   0.02786  -0.02298
   D139      -2.04554   0.00012  -0.01336  -0.01628  -0.02962  -2.07517
   D140       2.18679   0.00016  -0.01206  -0.01603  -0.02806   2.15873
   D141       0.02411   0.00009  -0.01207  -0.01632  -0.02839  -0.00429
   D142      -0.04425   0.00001  -0.01436  -0.01678  -0.03114  -0.07539
   D143      -2.09510   0.00005  -0.01306  -0.01653  -0.02957  -2.12467
   D144       2.02540  -0.00002  -0.01307  -0.01682  -0.02990   1.99550
   D145       2.09634  -0.00005  -0.01376  -0.01697  -0.03074   2.06559
   D146       0.04549  -0.00001  -0.01245  -0.01672  -0.02918   0.01631
   D147      -2.11720  -0.00007  -0.01246  -0.01701  -0.02951  -2.14671
   D148       3.08004  -0.00004  -0.01609  -0.01342  -0.02955   3.05049
   D149      -0.04092  -0.00001  -0.01373  -0.01324  -0.02701  -0.06794
   D150       0.01713  -0.00008  -0.00574  -0.00357  -0.00931   0.00782
   D151      -3.10384  -0.00005  -0.00339  -0.00340  -0.00677  -3.11061
   D152      -3.08095  -0.00004   0.01921   0.01500   0.03417  -3.04678
   D153       0.04724   0.00007   0.02521   0.02079   0.04600   0.09324
   D154      -0.01904   0.00006   0.00887   0.00513   0.01399  -0.00505
   D155       3.10915   0.00018   0.01487   0.01092   0.02582   3.13497
   D156       0.06404   0.00003  -0.00708  -0.00778  -0.01487   0.04917
   D157       2.11952   0.00002  -0.00634  -0.00862  -0.01497   2.10455
   D158      -2.00207   0.00007  -0.00626  -0.00829  -0.01455  -2.01662
   D159       2.15981   0.00000  -0.00688  -0.00817  -0.01507   2.14474
   D160      -2.06789  -0.00001  -0.00614  -0.00901  -0.01517  -2.08306
   D161       0.09370   0.00004  -0.00606  -0.00868  -0.01475   0.07895
   D162      -2.01888   0.00003  -0.00669  -0.00887  -0.01554  -2.03442
   D163       0.03661   0.00002  -0.00595  -0.00970  -0.01564   0.02097
   D164       2.19820   0.00007  -0.00587  -0.00937  -0.01522   2.18298
   D165       0.00358  -0.00002   0.00020   0.00009   0.00028   0.00386
   D166      -3.13498  -0.00003  -0.00005  -0.00063  -0.00068  -3.13566
   D167      -3.13863  -0.00003   0.00120   0.00172   0.00293  -3.13571
   D168       0.00599  -0.00005   0.00096   0.00100   0.00196   0.00796
   D169       0.00024   0.00000  -0.00003  -0.00053  -0.00056  -0.00032
   D170       3.13964   0.00000   0.00053  -0.00030   0.00023   3.13987
   D171      -3.14027   0.00001  -0.00171  -0.00109  -0.00279   3.14012
   D172      -0.00087   0.00001  -0.00115  -0.00085  -0.00200  -0.00287
   D173      -0.00187   0.00004  -0.00097  -0.00128  -0.00227  -0.00414
   D174      -3.13536  -0.00001   0.00088  -0.00117  -0.00030  -3.13566
   D175       3.11901   0.00000  -0.00333  -0.00146  -0.00481   3.11420
   D176      -0.01448  -0.00004  -0.00148  -0.00135  -0.00284  -0.01732
   D177       0.00570   0.00000  -0.00522  -0.00179  -0.00701  -0.00131
   D178      -3.14078   0.00004  -0.00526  -0.00161  -0.00687   3.13554
   D179      -3.12252  -0.00011  -0.01124  -0.00760  -0.01883  -3.14134
   D180       0.01418  -0.00007  -0.01128  -0.00742  -0.01868  -0.00450
   D181       0.00039   0.00000   0.00073   0.00055   0.00128   0.00167
   D182      -3.13926  -0.00001  -0.00006   0.00019   0.00013  -3.13913
   D183       3.13894   0.00001   0.00097   0.00127   0.00225   3.14119
   D184      -0.00071   0.00000   0.00019   0.00091   0.00110   0.00039
   D185      -0.00229   0.00001  -0.00081  -0.00033  -0.00114  -0.00343
   D186       3.13735   0.00002  -0.00002   0.00003   0.00001   3.13736
   D187       3.14150   0.00001  -0.00137  -0.00057  -0.00193   3.13956
   D188      -0.00204   0.00002  -0.00058  -0.00020  -0.00078  -0.00283
   D189       3.10074  -0.00002   0.00588   0.00498   0.01087   3.11161
   D190      -0.01178   0.00004   0.00475   0.00464   0.00939  -0.00239
   D191      -0.04898   0.00002   0.00403   0.00487   0.00890  -0.04007
   D192       3.12169   0.00008   0.00291   0.00453   0.00743   3.12912
   D193      -3.10260   0.00000  -0.00283  -0.00348  -0.00630  -3.10890
   D194       0.00990  -0.00005  -0.00172  -0.00314  -0.00485   0.00506
   D195       0.04392  -0.00004  -0.00279  -0.00366  -0.00644   0.03748
   D196      -3.12677  -0.00009  -0.00168  -0.00332  -0.00498  -3.13175
         Item               Value     Threshold  Converged?
 Maximum Force            0.004400     0.000450     NO 
 RMS     Force            0.000536     0.000300     NO 
 Maximum Displacement     1.190407     0.001800     NO 
 RMS     Displacement     0.246976     0.001200     NO 
 Predicted change in Energy=-6.170121D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.443929   -1.521774   -0.560603
      2         15           0       -0.477017   -1.344542    2.542553
      3          8           0        0.091137   -1.113720    1.042679
      4          8           0        3.886527   -0.429056   -0.538278
      5          8           0        7.283378   -0.391246   -0.519478
      6          8           0       -4.338320   -2.107375   -1.482336
      7          8           0       -3.467394   -2.105821    0.730886
      8          8           0       -1.167518   -2.764817    2.499488
      9          8           0        0.873374   -1.656155    3.300819
     10          8           0        2.882184   -0.164049    1.480292
     11          8           0       -1.364506   -0.246360    2.903312
     12          7           0       -1.915764   -1.612444   -1.157600
     13          7           0        1.855800    0.605321   -0.499000
     14          7           0       -4.828711    4.160264   -0.085560
     15          6           0       -0.457664   -0.073866    0.269886
     16          6           0        0.623769    1.051851    0.102385
     17          6           0       -0.892200   -0.606941   -1.114105
     18          6           0       -1.566179   -2.787319   -1.928563
     19          6           0        0.007053    2.243034   -0.650958
     20          6           0       -0.565347   -3.743722   -1.253892
     21          6           0        0.794793    3.492121   -0.472235
     22          6           0        5.038546   -0.954130    0.145528
     23          6           0       -3.752107    0.103871   -0.428970
     24          6           0       -1.281931   -4.717398   -0.345439
     25          6           0        0.208376   -4.489868   -2.321416
     26          6           0        5.589374   -2.091951   -0.722672
     27          6           0        2.832911   -0.000833    0.246054
     28          6           0        6.142731    0.114492    0.175097
     29          6           0        6.986180   -1.648563   -1.137222
     30          6           0        0.840938    4.128348    0.774482
     31          6           0        1.482489    4.057002   -1.552831
     32          6           0       -4.152853    0.848794   -1.550952
     33          6           0       -3.741924    0.755152    0.818243
     34          6           0        1.569970    5.304047    0.938557
     35          6           0        2.210050    5.235082   -1.387332
     36          6           0       -4.518628    2.176476   -1.456785
     37          6           0       -4.105236    2.082153    0.947301
     38          6           0        2.257021    5.859612   -0.141655
     39          6           0       -4.502652    2.834268   -0.192908
     40          1           0       -1.331290    0.384892    0.820392
     41          1           0        0.885221    1.409821    1.146000
     42          1           0        0.030302   -1.007634   -1.621508
     43          1           0       -1.256850    0.286049   -1.707655
     44          1           0       -2.511360   -3.360837   -2.161202
     45          1           0       -1.135276   -2.459801   -2.920394
     46          1           0       -0.091422    2.013182   -1.748587
     47          1           0       -1.030007    2.399131   -0.242026
     48          1           0        0.163186   -3.145287   -0.633618
     49          1           0        1.918542    0.569771   -1.486665
     50          1           0        4.760684   -1.297562    1.173995
     51          1           0       -1.932528   -4.169755    0.380853
     52          1           0       -0.540004   -5.319365    0.231676
     53          1           0       -1.920933   -5.416813   -0.937300
     54          1           0        0.819242   -3.783124   -2.932488
     55          1           0        0.893713   -5.231346   -1.845687
     56          1           0       -0.488428   -5.037159   -3.000910
     57          1           0        4.935615   -2.259887   -1.612990
     58          1           0        5.623435   -3.042246   -0.134181
     59          1           0        6.474154    0.336908    1.221687
     60          1           0        5.819167    1.055536   -0.338063
     61          1           0        7.779214   -2.362261   -0.796951
     62          1           0        7.063314   -1.498501   -2.245740
     63          1           0        0.296104    3.696772    1.627755
     64          1           0        1.450708    3.572821   -2.540333
     65          1           0       -4.195998    0.346807   -2.534694
     66          1           0       -3.435882    0.191501    1.726369
     67          1           0        1.605717    5.794689    1.922713
     68          1           0        2.747761    5.668853   -2.243158
     69          1           0       -4.831891    2.724157   -2.357774
     70          1           0       -4.088792    2.552046    1.942712
     71          1           0        2.833664    6.786536   -0.008830
     72          1           0       -2.086633   -2.815030    2.227017
     73          1           0        1.688001   -1.534269    2.809196
     74          1           0       -4.924429    4.565333    0.811406
     75          1           0       -5.222973    4.629140   -0.861188
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0984055      0.0671549      0.0490497
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2740.6382163932 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.691155805157     A.U. after   15 cycles
             Convg  =    0.9024D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000664346    0.000807597    0.001487876
      2       15           0.003323164    0.002327309   -0.003210344
      3        8           0.001197360    0.000520873    0.000042288
      4        8          -0.000993821    0.001444832   -0.001029676
      5        8           0.000339925    0.000137275    0.000066399
      6        8           0.000370776   -0.000811474   -0.000625112
      7        8          -0.002053744    0.000394845    0.000281572
      8        8          -0.002175691    0.001326275   -0.001000305
      9        8           0.000245577   -0.002509726    0.001778088
     10        8           0.001081116    0.000483516   -0.000102572
     11        8          -0.001571548    0.000491124    0.002912084
     12        7          -0.000749903   -0.000595727   -0.001179271
     13        7           0.001939180   -0.002673784   -0.000059793
     14        7          -0.000491539   -0.000278976   -0.000025521
     15        6          -0.003737743   -0.000216246   -0.002468721
     16        6           0.001378194    0.002200120    0.001024129
     17        6           0.001326706   -0.002603245    0.000823739
     18        6          -0.000463600    0.001844711    0.000160881
     19        6           0.001875164   -0.000871654   -0.001166370
     20        6          -0.000348997   -0.000605426   -0.000801990
     21        6          -0.001076175   -0.000583160   -0.000788437
     22        6           0.000469032   -0.001216180   -0.001715408
     23        6           0.000303992    0.000336113   -0.000463839
     24        6           0.000665916   -0.000048553    0.000458296
     25        6           0.000231227   -0.000263830    0.000532517
     26        6          -0.000398987    0.000601616    0.001723209
     27        6          -0.002968188    0.001457734    0.002465649
     28        6           0.000056567    0.001045895    0.000374926
     29        6           0.000483418   -0.000720713   -0.000384703
     30        6           0.000479134    0.000329902    0.000397706
     31        6           0.000138335    0.000141608   -0.000007298
     32        6           0.000011494   -0.000081863    0.000035335
     33        6           0.000033183   -0.000007139   -0.000109402
     34        6          -0.000380021   -0.000420539   -0.000283591
     35        6           0.000200545    0.000180584    0.000155086
     36        6          -0.000164381   -0.000392249    0.000691256
     37        6           0.000257089   -0.000294330   -0.000102325
     38        6           0.000173590    0.000255273    0.000239526
     39        6           0.000238919    0.001197094   -0.000634938
     40        1           0.000690308   -0.000560421   -0.000058583
     41        1          -0.000114396    0.000237637    0.001015357
     42        1          -0.000897685    0.000313780   -0.000529852
     43        1          -0.000473502    0.000224406    0.000993410
     44        1           0.000481340    0.000364771    0.000233633
     45        1          -0.000270401   -0.000445063    0.000527491
     46        1          -0.000489451    0.000383990    0.001798869
     47        1          -0.000530029    0.000005526   -0.000676206
     48        1           0.000357225   -0.000000413   -0.000221230
     49        1           0.000226391    0.000138427   -0.001898883
     50        1           0.000000339    0.000411681    0.000908266
     51        1          -0.000428260   -0.000206861    0.000596676
     52        1          -0.000073170    0.000332564    0.000161060
     53        1           0.000003274   -0.000138691   -0.000014175
     54        1          -0.000062150   -0.000093068   -0.000105123
     55        1          -0.000193368    0.000296168   -0.000059508
     56        1           0.000017080    0.000116565   -0.000205908
     57        1           0.000328353   -0.000216899   -0.000586186
     58        1          -0.000218249   -0.000712835   -0.000258021
     59        1           0.000041918    0.000042763   -0.000337254
     60        1           0.000149764   -0.000266750   -0.000131560
     61        1          -0.000076982    0.000204334    0.000004607
     62        1          -0.000242343    0.000060926    0.000426705
     63        1          -0.000038769    0.000296855    0.000233947
     64        1           0.000032253    0.000219282    0.000193954
     65        1           0.000059616    0.000060575   -0.000054335
     66        1           0.000770487   -0.000872398    0.000121193
     67        1           0.000168677    0.000133414   -0.000030465
     68        1          -0.000133426   -0.000110111    0.000072854
     69        1          -0.000076595    0.000165486   -0.000019612
     70        1          -0.000186300    0.000008676   -0.000176167
     71        1           0.000028683   -0.000014139   -0.000153160
     72        1           0.002035836   -0.001464169    0.000176242
     73        1          -0.001167759   -0.001057516   -0.001599726
     74        1           0.000165792   -0.000063905    0.000161557
     75        1           0.000205892   -0.000124067   -0.000000817
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003737743 RMS     0.000937131

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.007639567 RMS     0.001075122
 Search for a local minimum.
 Step number  36 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   35   36
 DE= -4.86D-05 DEPred=-6.17D-04 R= 7.87D-02
 Trust test= 7.87D-02 RLast= 1.22D+00 DXMaxT set to 6.77D-01
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00121   0.00182   0.00245   0.00308   0.00368
     Eigenvalues ---    0.00379   0.00462   0.00545   0.00618   0.00771
     Eigenvalues ---    0.00841   0.00873   0.00991   0.01356   0.01417
     Eigenvalues ---    0.01431   0.01506   0.01555   0.01561   0.01657
     Eigenvalues ---    0.01804   0.01956   0.01970   0.02118   0.02126
     Eigenvalues ---    0.02152   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02158   0.02160   0.02167   0.02247   0.02306
     Eigenvalues ---    0.02782   0.02969   0.03292   0.03481   0.03798
     Eigenvalues ---    0.03896   0.04118   0.04164   0.04386   0.04549
     Eigenvalues ---    0.04719   0.04871   0.04902   0.05169   0.05172
     Eigenvalues ---    0.05349   0.05386   0.05424   0.05577   0.05596
     Eigenvalues ---    0.05598   0.05686   0.05710   0.05762   0.05844
     Eigenvalues ---    0.05930   0.06248   0.06519   0.06630   0.06743
     Eigenvalues ---    0.07286   0.07440   0.08531   0.08754   0.09326
     Eigenvalues ---    0.09770   0.10083   0.10538   0.11000   0.11088
     Eigenvalues ---    0.11503   0.11554   0.11704   0.11878   0.12830
     Eigenvalues ---    0.13241   0.13756   0.13886   0.14671   0.15235
     Eigenvalues ---    0.15855   0.15879   0.15952   0.15985   0.15989
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16005   0.16021   0.16025
     Eigenvalues ---    0.16031   0.16040   0.16078   0.16142   0.16269
     Eigenvalues ---    0.16432   0.16721   0.17244   0.17888   0.19437
     Eigenvalues ---    0.19680   0.20644   0.20729   0.21530   0.21710
     Eigenvalues ---    0.22001   0.22002   0.22010   0.22080   0.22582
     Eigenvalues ---    0.22856   0.23024   0.23541   0.23622   0.24088
     Eigenvalues ---    0.24770   0.24948   0.24992   0.25097   0.25188
     Eigenvalues ---    0.25702   0.27357   0.28672   0.29139   0.29211
     Eigenvalues ---    0.29500   0.29546   0.30351   0.30551   0.31000
     Eigenvalues ---    0.31416   0.31678   0.32370   0.33452   0.33912
     Eigenvalues ---    0.33940   0.34054   0.34073   0.34117   0.34151
     Eigenvalues ---    0.34181   0.34182   0.34210   0.34219   0.34231
     Eigenvalues ---    0.34234   0.34253   0.34357   0.34373   0.34377
     Eigenvalues ---    0.34395   0.34523   0.34618   0.34706   0.34941
     Eigenvalues ---    0.35134   0.35161   0.35175   0.35198   0.35211
     Eigenvalues ---    0.35252   0.35256   0.35276   0.35281   0.35385
     Eigenvalues ---    0.36362   0.36822   0.39209   0.39393   0.40863
     Eigenvalues ---    0.41961   0.42133   0.42176   0.42386   0.44153
     Eigenvalues ---    0.44896   0.45432   0.45718   0.45753   0.46418
     Eigenvalues ---    0.46443   0.46461   0.46473   0.46497   0.46518
     Eigenvalues ---    0.46741   0.46827   0.47497   0.47855   0.49344
     Eigenvalues ---    0.49616   0.51093   0.51511   0.53858   0.54900
     Eigenvalues ---    0.62428   0.68540   0.75406   0.81366   0.88431
     Eigenvalues ---    0.93636   0.96061   1.11800   1.664901000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.89408121D-04 EMin= 1.20914748D-03
 Quartic linear search produced a step of -0.39411.
 Iteration  1 RMS(Cart)=  0.13206250 RMS(Int)=  0.00183452
 Iteration  2 RMS(Cart)=  0.00477221 RMS(Int)=  0.00005792
 Iteration  3 RMS(Cart)=  0.00000808 RMS(Int)=  0.00005777
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005777
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66743   0.00045  -0.00033   0.00083   0.00050   2.66793
    R2        2.67889   0.00073   0.00040   0.00051   0.00090   2.67979
    R3        3.10509   0.00042  -0.00062  -0.00177  -0.00239   3.10270
    R4        3.13662   0.00020   0.00279  -0.00254   0.00026   3.13687
    R5        3.06211  -0.00103   0.00175  -0.00272  -0.00097   3.06114
    R6        2.98542  -0.00017   0.00006  -0.00007  -0.00001   2.98542
    R7        2.98530  -0.00046   0.00125  -0.00123   0.00002   2.98532
    R8        2.75394   0.00042  -0.00064   0.00052  -0.00011   2.75383
    R9        2.65887  -0.00135  -0.00020  -0.00167  -0.00188   2.65699
   R10        2.71913  -0.00108  -0.00014  -0.00184  -0.00198   2.71715
   R11        2.61074   0.00101  -0.00095   0.00237   0.00142   2.61216
   R12        2.69859  -0.00040   0.00008  -0.00058  -0.00050   2.69810
   R13        2.70619  -0.00048  -0.00011  -0.00019  -0.00031   2.70588
   R14        1.81407   0.00218   0.00101   0.00185   0.00286   1.81693
   R15        1.81272   0.00206   0.00006   0.00169   0.00175   1.81447
   R16        2.35452  -0.00023   0.00004  -0.00145  -0.00141   2.35310
   R17        2.71267  -0.00018   0.00078  -0.00038   0.00040   2.71307
   R18        2.73647  -0.00001  -0.00051   0.00029  -0.00022   2.73625
   R19        2.72471   0.00028   0.00117   0.00224   0.00341   2.72813
   R20        2.58918   0.00352   0.00390   0.00310   0.00701   2.59619
   R21        1.87138   0.00188   0.00095   0.00300   0.00395   1.87533
   R22        2.58838   0.00048   0.00061   0.00111   0.00172   2.59010
   R23        1.86862   0.00014   0.00044   0.00002   0.00046   1.86909
   R24        1.86776   0.00018   0.00049   0.00010   0.00059   1.86835
   R25        2.96680  -0.00339   0.00006  -0.00322  -0.00317   2.96364
   R26        2.92048  -0.00225   0.00041   0.00305   0.00346   2.92394
   R27        2.13526   0.00057   0.00082   0.00042   0.00123   2.13649
   R28        2.90722   0.00022  -0.00007   0.00152   0.00145   2.90867
   R29        2.14268   0.00090   0.00136   0.00040   0.00175   2.14443
   R30        2.12879   0.00104   0.00009   0.00141   0.00150   2.13029
   R31        2.14024  -0.00066  -0.00071  -0.00033  -0.00104   2.13920
   R32        2.91015  -0.00051  -0.00008  -0.00111  -0.00119   2.90896
   R33        2.13498   0.00057   0.00028   0.00057   0.00085   2.13583
   R34        2.13520  -0.00025  -0.00031  -0.00010  -0.00041   2.13479
   R35        2.81099  -0.00004   0.00006  -0.00027  -0.00020   2.81079
   R36        2.12736  -0.00184  -0.00084  -0.00176  -0.00260   2.12476
   R37        2.12717  -0.00082   0.00026  -0.00119  -0.00093   2.12623
   R38        2.85769   0.00077   0.00020  -0.00035  -0.00015   2.85754
   R39        2.86279  -0.00012   0.00008  -0.00056  -0.00049   2.86230
   R40        2.13265  -0.00039  -0.00031  -0.00031  -0.00062   2.13203
   R41        2.64644   0.00008   0.00027  -0.00011   0.00016   2.64660
   R42        2.64542  -0.00066  -0.00020  -0.00061  -0.00081   2.64461
   R43        2.89802  -0.00079  -0.00053   0.00014  -0.00038   2.89764
   R44        2.90431  -0.00068  -0.00065   0.00046  -0.00017   2.90414
   R45        2.11522   0.00100   0.00038   0.00116   0.00154   2.11677
   R46        2.65528   0.00010  -0.00008  -0.00043  -0.00051   2.65477
   R47        2.65895   0.00014  -0.00079   0.00040  -0.00039   2.65856
   R48        2.11336   0.00045  -0.00003  -0.00014  -0.00016   2.11320
   R49        2.10929   0.00032   0.00007   0.00042   0.00049   2.10978
   R50        2.11092  -0.00005  -0.00004   0.00011   0.00007   2.11099
   R51        2.10944   0.00015   0.00000   0.00039   0.00039   2.10983
   R52        2.10922   0.00034   0.00004   0.00061   0.00065   2.10987
   R53        2.11005   0.00015  -0.00008   0.00046   0.00038   2.11043
   R54        2.87804  -0.00020  -0.00009   0.00017   0.00008   2.87812
   R55        2.11132   0.00063   0.00009   0.00091   0.00100   2.11232
   R56        2.11324  -0.00075  -0.00042  -0.00053  -0.00095   2.11229
   R57        2.11671  -0.00031  -0.00013  -0.00023  -0.00037   2.11635
   R58        2.11581   0.00032   0.00004   0.00056   0.00061   2.11642
   R59        2.11620   0.00021   0.00003   0.00043   0.00046   2.11665
   R60        2.11892  -0.00046  -0.00029  -0.00028  -0.00057   2.11835
   R61        2.63254   0.00008   0.00013  -0.00007   0.00006   2.63261
   R62        2.07971   0.00031   0.00045   0.00013   0.00058   2.08029
   R63        2.63521  -0.00013  -0.00008   0.00005  -0.00003   2.63518
   R64        2.07922  -0.00010  -0.00015   0.00007  -0.00008   2.07914
   R65        2.60851  -0.00019   0.00029  -0.00005   0.00025   2.60875
   R66        2.08864   0.00009  -0.00008   0.00037   0.00029   2.08893
   R67        2.61137  -0.00005  -0.00016   0.00001  -0.00015   2.61122
   R68        2.10096  -0.00079  -0.00160  -0.00035  -0.00196   2.09901
   R69        2.63720  -0.00022  -0.00021   0.00014  -0.00007   2.63713
   R70        2.07919  -0.00012  -0.00005  -0.00007  -0.00012   2.07907
   R71        2.63477  -0.00002  -0.00002  -0.00007  -0.00008   2.63468
   R72        2.07847   0.00004  -0.00009   0.00022   0.00013   2.07859
   R73        2.69266  -0.00099  -0.00080  -0.00069  -0.00149   2.69118
   R74        2.07858  -0.00013   0.00002  -0.00009  -0.00006   2.07852
   R75        2.68826  -0.00054   0.00002  -0.00045  -0.00042   2.68784
   R76        2.08034  -0.00011  -0.00020   0.00003  -0.00017   2.08017
   R77        2.07814  -0.00002  -0.00002   0.00003   0.00001   2.07815
    A1        1.99708   0.00129   0.00162   0.00348   0.00511   2.00219
    A2        1.90619  -0.00013   0.00056   0.00075   0.00131   1.90750
    A3        1.91821  -0.00213  -0.00032  -0.00451  -0.00484   1.91337
    A4        1.90040  -0.00172   0.00145  -0.00634  -0.00488   1.89552
    A5        1.90518   0.00152  -0.00049   0.00547   0.00498   1.91016
    A6        1.82920   0.00116  -0.00326   0.00090  -0.00236   1.82684
    A7        1.82976  -0.00153  -0.00105  -0.00503  -0.00603   1.82373
    A8        1.74433  -0.00352   0.00128  -0.00571  -0.00435   1.73999
    A9        1.91274   0.00441  -0.00071   0.01259   0.01200   1.92474
   A10        1.78172   0.00430   0.00641   0.01255   0.01896   1.80068
   A11        2.00208  -0.00008   0.01382  -0.01108   0.00273   2.00481
   A12        2.15363  -0.00392  -0.01943  -0.00350  -0.02288   2.13075
   A13        2.06793   0.00753  -0.00270   0.01240   0.00970   2.07762
   A14        2.04193  -0.00071   0.00028  -0.00200  -0.00172   2.04021
   A15        1.93369  -0.00011   0.00010  -0.00031  -0.00018   1.93351
   A16        2.06376  -0.00224  -0.00090  -0.01224  -0.01313   2.05062
   A17        2.04302  -0.00125  -0.00466  -0.00475  -0.00941   2.03361
   A18        2.23127  -0.00050  -0.01013  -0.00267  -0.01246   2.21881
   A19        2.05187  -0.00169   0.00733  -0.00253   0.00508   2.05694
   A20        1.99578   0.00229   0.00438   0.00354   0.00821   2.00398
   A21        2.11714  -0.00255  -0.00391   0.00362   0.00014   2.11728
   A22        2.07286   0.00155  -0.00247  -0.00288  -0.00490   2.06796
   A23        2.07290   0.00082  -0.00462  -0.00147  -0.00566   2.06724
   A24        2.08369   0.00001  -0.00072  -0.00188  -0.00269   2.08100
   A25        2.08599   0.00001  -0.00098  -0.00185  -0.00292   2.08307
   A26        2.07020  -0.00009  -0.00142  -0.00183  -0.00335   2.06684
   A27        1.89637  -0.00243   0.00889  -0.00991  -0.00103   1.89534
   A28        1.92475  -0.00279  -0.00537   0.00288  -0.00246   1.92229
   A29        1.91138   0.00210  -0.00324   0.00305  -0.00012   1.91126
   A30        1.92353   0.00510  -0.00018   0.00471   0.00451   1.92803
   A31        1.86862  -0.00065   0.00155  -0.00170  -0.00015   1.86847
   A32        1.93794  -0.00127  -0.00131   0.00059  -0.00069   1.93726
   A33        1.99438  -0.00166   0.00007   0.00391   0.00398   1.99835
   A34        1.95852   0.00049  -0.00071  -0.00208  -0.00279   1.95573
   A35        1.85942   0.00036   0.00099   0.00088   0.00187   1.86130
   A36        1.90848   0.00153  -0.00088  -0.00034  -0.00122   1.90726
   A37        1.86190  -0.00057  -0.00048  -0.00132  -0.00180   1.86010
   A38        1.87412  -0.00019   0.00117  -0.00131  -0.00014   1.87399
   A39        2.05922  -0.00764  -0.00349  -0.00229  -0.00578   2.05344
   A40        1.89770   0.00241   0.00073  -0.00156  -0.00082   1.89688
   A41        1.88266   0.00279   0.00201  -0.00003   0.00199   1.88465
   A42        1.87109   0.00087  -0.00051   0.00302   0.00250   1.87359
   A43        1.86281   0.00258   0.00010   0.00050   0.00059   1.86341
   A44        1.88395  -0.00065   0.00152   0.00060   0.00212   1.88607
   A45        2.01255  -0.00097   0.00070   0.00211   0.00282   2.01536
   A46        1.89603   0.00001  -0.00007  -0.00197  -0.00204   1.89398
   A47        1.90100   0.00025  -0.00133  -0.00079  -0.00212   1.89888
   A48        1.89510   0.00018   0.00144  -0.00485  -0.00341   1.89170
   A49        1.89309   0.00048  -0.00245   0.00470   0.00225   1.89534
   A50        1.86027   0.00012   0.00184   0.00072   0.00255   1.86282
   A51        1.95957  -0.00111  -0.00063  -0.00184  -0.00247   1.95710
   A52        1.93309  -0.00011  -0.00114   0.00036  -0.00078   1.93231
   A53        1.87423   0.00055   0.00151   0.00045   0.00196   1.87619
   A54        1.91232   0.00078   0.00158   0.00084   0.00242   1.91473
   A55        1.90477   0.00013  -0.00109   0.00120   0.00010   1.90487
   A56        1.87752  -0.00022  -0.00024  -0.00097  -0.00121   1.87631
   A57        1.93382  -0.00051   0.00263  -0.00634  -0.00371   1.93011
   A58        1.90614   0.00008  -0.00145   0.00245   0.00099   1.90713
   A59        1.90817   0.00015  -0.00221   0.00300   0.00079   1.90896
   A60        1.92646   0.00059  -0.00041   0.00143   0.00102   1.92748
   A61        1.89351  -0.00019   0.00072  -0.00011   0.00061   1.89413
   A62        1.89523  -0.00013   0.00068  -0.00031   0.00037   1.89560
   A63        2.10122  -0.00090  -0.00052  -0.00142  -0.00194   2.09928
   A64        2.10162   0.00030  -0.00019   0.00086   0.00067   2.10229
   A65        2.08022   0.00060   0.00069   0.00059   0.00127   2.08150
   A66        1.86426  -0.00001   0.00075  -0.00047   0.00027   1.86453
   A67        1.90776   0.00005  -0.00084   0.00169   0.00083   1.90859
   A68        1.92823   0.00003   0.00020   0.00013   0.00034   1.92857
   A69        1.84286   0.00001   0.00023  -0.00047  -0.00020   1.84266
   A70        1.96243  -0.00002  -0.00017  -0.00044  -0.00063   1.96180
   A71        1.95412  -0.00006  -0.00015  -0.00040  -0.00056   1.95356
   A72        2.10466  -0.00177  -0.00047  -0.00187  -0.00232   2.10234
   A73        2.12033   0.00237   0.00163   0.00154   0.00319   2.12352
   A74        2.05382  -0.00061  -0.00053  -0.00011  -0.00062   2.05320
   A75        1.92891  -0.00021   0.00081  -0.00245  -0.00164   1.92727
   A76        1.92077   0.00028   0.00006   0.00093   0.00099   1.92176
   A77        1.93469  -0.00007  -0.00004  -0.00017  -0.00020   1.93449
   A78        1.89125  -0.00021  -0.00109   0.00115   0.00007   1.89132
   A79        1.89433   0.00026   0.00023   0.00024   0.00047   1.89480
   A80        1.89285  -0.00005  -0.00002   0.00037   0.00035   1.89320
   A81        1.93201  -0.00006   0.00017  -0.00048  -0.00031   1.93170
   A82        1.91819   0.00013   0.00019   0.00033   0.00052   1.91871
   A83        1.92998   0.00025   0.00024   0.00064   0.00088   1.93087
   A84        1.89432  -0.00006  -0.00026  -0.00009  -0.00036   1.89396
   A85        1.89515  -0.00011  -0.00013  -0.00016  -0.00029   1.89486
   A86        1.89330  -0.00017  -0.00023  -0.00025  -0.00048   1.89281
   A87        1.84161   0.00004   0.00009  -0.00019  -0.00005   1.84156
   A88        1.93102   0.00000   0.00026  -0.00075  -0.00050   1.93052
   A89        1.92145   0.00007  -0.00013   0.00073   0.00059   1.92203
   A90        1.94284  -0.00018  -0.00054  -0.00069  -0.00124   1.94160
   A91        1.94197  -0.00007  -0.00030   0.00029  -0.00002   1.94194
   A92        1.88541   0.00014   0.00060   0.00059   0.00119   1.88660
   A93        2.08475   0.00028   0.00008  -0.00155  -0.00147   2.08327
   A94        1.95227   0.00070   0.00098  -0.00138  -0.00040   1.95187
   A95        2.24570  -0.00094  -0.00095   0.00295   0.00200   2.24770
   A96        1.89469   0.00014   0.00036  -0.00023   0.00018   1.89488
   A97        1.86340  -0.00011   0.00048  -0.00111  -0.00065   1.86275
   A98        1.88133  -0.00006  -0.00072   0.00055  -0.00019   1.88114
   A99        1.94832   0.00008  -0.00033   0.00089   0.00055   1.94887
   A100       1.94761  -0.00010   0.00030  -0.00095  -0.00066   1.94695
   A101       1.92501   0.00005  -0.00008   0.00080   0.00073   1.92574
   A102       1.90554  -0.00007  -0.00015   0.00028   0.00015   1.90569
   A103       1.85617   0.00004   0.00029  -0.00033  -0.00005   1.85612
   A104       1.86992  -0.00005  -0.00001  -0.00072  -0.00073   1.86919
   A105       1.96193  -0.00008  -0.00036  -0.00019  -0.00055   1.96138
   A106       1.95104   0.00021   0.00039   0.00062   0.00100   1.95205
   A107       1.91450  -0.00005  -0.00014   0.00025   0.00011   1.91461
   A108       2.10077  -0.00038  -0.00071  -0.00005  -0.00075   2.10001
   A109       2.08950   0.00017   0.00080  -0.00059   0.00020   2.08970
   A110       2.09292   0.00022  -0.00009   0.00064   0.00055   2.09347
   A111       2.10086  -0.00033  -0.00031  -0.00050  -0.00081   2.10005
   A112       2.09559  -0.00010  -0.00033  -0.00009  -0.00042   2.09518
   A113       2.08673   0.00043   0.00064   0.00059   0.00123   2.08796
   A114       2.13060   0.00038  -0.00008   0.00048   0.00040   2.13100
   A115       2.07265  -0.00022   0.00003  -0.00014  -0.00011   2.07255
   A116       2.07970  -0.00016   0.00007  -0.00035  -0.00028   2.07942
   A117       2.12394   0.00000   0.00083  -0.00058   0.00025   2.12419
   A118       2.08444   0.00065  -0.00159   0.00271   0.00113   2.08558
   A119       2.07480  -0.00066   0.00073  -0.00213  -0.00139   2.07341
   A120       2.09723  -0.00010   0.00018  -0.00036  -0.00018   2.09705
   A121       2.09290  -0.00013  -0.00071   0.00035  -0.00036   2.09253
   A122       2.09306   0.00024   0.00053   0.00002   0.00055   2.09360
   A123       2.09674   0.00005  -0.00007   0.00020   0.00013   2.09687
   A124       2.08967   0.00016   0.00049  -0.00015   0.00034   2.09001
   A125       2.09678  -0.00022  -0.00043  -0.00005  -0.00048   2.09630
   A126       2.09620  -0.00002   0.00025  -0.00034  -0.00008   2.09612
   A127       2.09267  -0.00012  -0.00038  -0.00023  -0.00061   2.09206
   A128       2.09427   0.00014   0.00014   0.00058   0.00071   2.09498
   A129       2.10169   0.00018  -0.00047   0.00045  -0.00002   2.10166
   A130       2.08335  -0.00011   0.00104  -0.00070   0.00034   2.08369
   A131       2.09814  -0.00007  -0.00057   0.00027  -0.00030   2.09783
   A132       2.09053   0.00016   0.00022   0.00014   0.00036   2.09089
   A133       2.09464   0.00008   0.00032  -0.00018   0.00014   2.09478
   A134       2.09801  -0.00024  -0.00055   0.00005  -0.00050   2.09751
   A135       2.11035   0.00005   0.00027  -0.00004   0.00022   2.11058
   A136       2.11241  -0.00011  -0.00022  -0.00013  -0.00035   2.11206
   A137       2.06009   0.00007  -0.00006   0.00013   0.00007   2.06016
    D1        2.42086   0.00094   0.07014   0.00271   0.07291   2.49377
    D2       -0.61527  -0.00037   0.03895   0.02276   0.06165  -0.55362
    D3       -1.67030   0.00131   0.07355   0.00330   0.07690  -1.59340
    D4        1.57676   0.00000   0.04235   0.02335   0.06564   1.64240
    D5        0.36635   0.00287   0.07198   0.00712   0.07916   0.44552
    D6       -2.66978   0.00156   0.04078   0.02718   0.06790  -2.60187
    D7       -0.62705   0.00030  -0.02255   0.02443   0.00188  -0.62517
    D8        2.41180   0.00017  -0.01437   0.01925   0.00488   2.41668
    D9       -2.83058  -0.00092  -0.02404   0.01930  -0.00474  -2.83532
   D10        0.20827  -0.00105  -0.01586   0.01413  -0.00174   0.20653
   D11        1.41925  -0.00025  -0.02381   0.02361  -0.00019   1.41906
   D12       -1.82509  -0.00038  -0.01562   0.01843   0.00281  -1.82228
   D13        2.00422   0.00089  -0.02066  -0.00013  -0.02079   1.98343
   D14       -2.43858   0.00394  -0.01368   0.01011  -0.00355  -2.44213
   D15       -0.15292  -0.00054  -0.03624   0.00919  -0.02708  -0.18000
   D16       -1.52292  -0.00252   0.08021  -0.06245   0.01778  -1.50514
   D17        2.94773   0.00030   0.07705  -0.05897   0.01808   2.96580
   D18        0.57582   0.00187   0.08676  -0.05664   0.03011   0.60593
   D19        0.13845   0.00096   0.20125  -0.06704   0.13418   0.27263
   D20        2.01752  -0.00055   0.20216  -0.07078   0.13134   2.14885
   D21       -1.98308   0.00053   0.21233  -0.07680   0.13561  -1.84747
   D22        1.92632  -0.00071  -0.05832   0.03077  -0.02756   1.89876
   D23       -2.24687   0.00231  -0.05628   0.03207  -0.02418  -2.27104
   D24       -0.10925   0.00028  -0.06342   0.03672  -0.02673  -0.13598
   D25        2.52119  -0.00002  -0.01019   0.00953  -0.00068   2.52051
   D26       -1.77606   0.00002  -0.00995   0.00955  -0.00037  -1.77643
   D27        0.38173   0.00000  -0.01058   0.01029  -0.00028   0.38145
   D28       -0.08147  -0.00057  -0.01129   0.00102  -0.01026  -0.09173
   D29        3.02981   0.00055  -0.00746   0.00177  -0.00569   3.02412
   D30        0.11058  -0.00002  -0.00900   0.01067   0.00167   0.11226
   D31        2.21335   0.00009  -0.00893   0.01098   0.00206   2.21540
   D32       -2.00166   0.00006  -0.00915   0.01162   0.00247  -1.99919
   D33       -0.10102  -0.00005   0.00194   0.00000   0.00194  -0.09908
   D34       -2.22183   0.00007   0.00229   0.00026   0.00254  -2.21929
   D35        2.01485   0.00013   0.00231   0.00048   0.00279   2.01764
   D36        1.01021   0.00169  -0.02090   0.04513   0.02409   1.03430
   D37       -3.13900  -0.00073  -0.02354   0.04621   0.02254  -3.11646
   D38       -1.10022   0.00130  -0.02024   0.04607   0.02569  -1.07453
   D39       -2.23399   0.00277   0.00949   0.02532   0.03494  -2.19904
   D40       -0.10002   0.00035   0.00686   0.02640   0.03340  -0.06662
   D41        1.93876   0.00238   0.01016   0.02626   0.03655   1.97531
   D42       -1.92997   0.00060   0.03232  -0.01711   0.01499  -1.91498
   D43        0.20115   0.00017   0.03464  -0.02350   0.01092   0.21207
   D44        2.22089   0.00046   0.03607  -0.02415   0.01170   2.23259
   D45        1.30300  -0.00040   0.00552   0.00058   0.00633   1.30933
   D46       -2.84907  -0.00083   0.00785  -0.00581   0.00226  -2.84680
   D47       -0.82932  -0.00055   0.00927  -0.00645   0.00305  -0.82628
   D48       -1.44522   0.00182  -0.00234   0.01177   0.00942  -1.43580
   D49        2.65250   0.00067  -0.00060   0.01079   0.01018   2.66268
   D50        0.60615   0.00041  -0.00223   0.01296   0.01072   0.61688
   D51        1.47870   0.00096  -0.04844   0.00773  -0.04071   1.43799
   D52       -0.70677  -0.00020  -0.04670   0.00674  -0.03995  -0.74672
   D53       -2.75311  -0.00046  -0.04834   0.00892  -0.03941  -2.79253
   D54        3.07055  -0.00096  -0.03193  -0.01482  -0.04681   3.02374
   D55       -0.10484   0.00032  -0.02764  -0.01409  -0.04178  -0.14663
   D56        0.14663  -0.00018   0.01377  -0.01061   0.00322   0.14985
   D57       -3.02876   0.00110   0.01806  -0.00988   0.00824  -3.02052
   D58        3.00432  -0.00015  -0.00425  -0.01146  -0.01569   2.98863
   D59       -0.16570  -0.00014  -0.00484  -0.01314  -0.01797  -0.18367
   D60        0.17877   0.00011   0.00658   0.00856   0.01512   0.19390
   D61       -2.99125   0.00011   0.00598   0.00688   0.01285  -2.97840
   D62        1.00293  -0.00155   0.00358   0.00623   0.00981   1.01275
   D63       -3.06861  -0.00091   0.00195   0.00618   0.00814  -3.06047
   D64       -1.04702  -0.00066   0.00263   0.00377   0.00641  -1.04061
   D65       -1.10782   0.00029   0.00466   0.00605   0.01072  -1.09710
   D66        1.10382   0.00093   0.00304   0.00601   0.00905   1.11287
   D67        3.12541   0.00117   0.00371   0.00360   0.00732   3.13273
   D68        3.06576  -0.00072   0.00540   0.00365   0.00904   3.07480
   D69       -1.00579  -0.00008   0.00377   0.00361   0.00737  -0.99842
   D70        1.01580   0.00017   0.00445   0.00120   0.00564   1.02144
   D71        1.08664  -0.00036   0.01834  -0.03749  -0.01915   1.06749
   D72       -1.06079   0.00115   0.02027  -0.03628  -0.01602  -1.07681
   D73       -3.07590   0.00022   0.01872  -0.03867  -0.01996  -3.09586
   D74       -3.10286  -0.00190   0.02582  -0.04495  -0.01913  -3.12199
   D75        1.03289  -0.00040   0.02774  -0.04375  -0.01599   1.01690
   D76       -0.98222  -0.00132   0.02620  -0.04613  -0.01993  -1.00215
   D77       -1.03529  -0.00026   0.02682  -0.04369  -0.01687  -1.05216
   D78        3.10046   0.00124   0.02874  -0.04249  -0.01374   3.08672
   D79        1.08536   0.00032   0.02719  -0.04487  -0.01768   1.06768
   D80       -1.23085  -0.00053  -0.02527   0.02115  -0.00412  -1.23497
   D81        0.91314  -0.00040  -0.02450   0.02118  -0.00332   0.90981
   D82        2.95858  -0.00040  -0.02453   0.02048  -0.00405   2.95453
   D83        2.82048   0.00007  -0.02412   0.01783  -0.00629   2.81419
   D84       -1.31872   0.00021  -0.02336   0.01787  -0.00550  -1.32422
   D85        0.72672   0.00021  -0.02338   0.01716  -0.00622   0.72050
   D86        0.80670   0.00006  -0.02374   0.02026  -0.00348   0.80322
   D87        2.95068   0.00020  -0.02297   0.02029  -0.00268   2.94800
   D88       -1.28705   0.00020  -0.02300   0.01959  -0.00341  -1.29046
   D89        1.49541  -0.00084  -0.03046   0.02887  -0.00160   1.49381
   D90       -2.66210  -0.00037  -0.03024   0.02818  -0.00206  -2.66416
   D91       -0.59066  -0.00039  -0.03157   0.03101  -0.00056  -0.59122
   D92       -0.63621  -0.00031  -0.03198   0.03371   0.00174  -0.63447
   D93        1.48947   0.00015  -0.03176   0.03303   0.00127   1.49074
   D94       -2.72227   0.00013  -0.03308   0.03586   0.00277  -2.71950
   D95       -2.65122  -0.00081  -0.03360   0.03294  -0.00066  -2.65188
   D96       -0.52554  -0.00034  -0.03338   0.03225  -0.00113  -0.52667
   D97        1.54590  -0.00036  -0.03470   0.03508   0.00037   1.54627
   D98       -1.20013  -0.00014   0.01788  -0.02251  -0.00463  -1.20477
   D99        1.95836  -0.00015   0.01887  -0.02374  -0.00487   1.95349
   D100       2.92740   0.00021   0.01864  -0.02229  -0.00366   2.92374
   D101      -0.19729   0.00019   0.01963  -0.02353  -0.00390  -0.20119
   D102       0.87577  -0.00005   0.01865  -0.02230  -0.00366   0.87212
   D103      -2.24891  -0.00006   0.01964  -0.02354  -0.00390  -2.25281
   D104      -0.93181  -0.00014  -0.02518   0.01178  -0.01340  -0.94521
   D105      -3.02003   0.00007  -0.02438   0.01131  -0.01307  -3.03310
   D106       1.16927  -0.00001  -0.02437   0.01035  -0.01402   1.15525
   D107      -3.04552  -0.00031  -0.02482   0.01195  -0.01287  -3.05839
   D108       1.14944  -0.00010  -0.02402   0.01148  -0.01254   1.13690
   D109      -0.94444  -0.00017  -0.02401   0.01052  -0.01349  -0.95794
   D110       1.16303  -0.00038  -0.02584   0.01156  -0.01429   1.14875
   D111      -0.92519  -0.00017  -0.02505   0.01109  -0.01396  -0.93915
   D112      -3.01907  -0.00025  -0.02504   0.01013  -0.01491  -3.03399
   D113       1.10887   0.00012  -0.00783   0.01062   0.00279   1.11167
   D114      -3.08197   0.00010  -0.00793   0.01042   0.00249  -3.07948
   D115      -0.99218   0.00013  -0.00794   0.01072   0.00278  -0.98940
   D116      -3.04420  -0.00008  -0.00577   0.00525  -0.00052  -3.04472
   D117      -0.95186  -0.00010  -0.00587   0.00504  -0.00083  -0.95268
   D118       1.13793  -0.00007  -0.00588   0.00534  -0.00053   1.13740
   D119      -0.97061  -0.00003  -0.00472   0.00577   0.00105  -0.96957
   D120       1.12173  -0.00006  -0.00482   0.00556   0.00074   1.12247
   D121      -3.07167  -0.00003  -0.00482   0.00586   0.00104  -3.07063
   D122      -3.13244   0.00005   0.00176   0.00003   0.00179  -3.13064
   D123       0.00713   0.00011   0.00280   0.00135   0.00415   0.01128
   D124      -0.00754   0.00005   0.00077   0.00125   0.00202  -0.00552
   D125       3.13203   0.00012   0.00181   0.00257   0.00438   3.13641
   D126       3.13067  -0.00005  -0.00182   0.00040  -0.00142   3.12924
   D127      -0.00977  -0.00007  -0.00271   0.00046  -0.00224  -0.01202
   D128       0.00578  -0.00005  -0.00083  -0.00080  -0.00163   0.00415
   D129      -3.13466  -0.00007  -0.00171  -0.00074  -0.00245  -3.13711
   D130       2.04516  -0.00005  -0.01124   0.01765   0.00640   2.05157
   D131      -0.05817   0.00014  -0.01080   0.01900   0.00820  -0.04997
   D132      -2.14089  -0.00008  -0.01162   0.01827   0.00666  -2.13424
   D133       0.01555  -0.00012  -0.01074   0.01616   0.00543   0.02098
   D134      -2.08778   0.00007  -0.01029   0.01751   0.00722  -2.08056
   D135       2.11268  -0.00014  -0.01111   0.01679   0.00568   2.11836
   D136      -2.12011  -0.00003  -0.01060   0.01723   0.00662  -2.11349
   D137       2.05975   0.00016  -0.01016   0.01858   0.00841   2.06816
   D138      -0.02298  -0.00006  -0.01098   0.01786   0.00688  -0.01611
   D139      -2.07517   0.00006   0.01168  -0.01678  -0.00511  -2.08028
   D140       2.15873   0.00006   0.01106  -0.01580  -0.00475   2.15398
   D141      -0.00429   0.00001   0.01119  -0.01681  -0.00562  -0.00990
   D142      -0.07539   0.00008   0.01227  -0.01678  -0.00451  -0.07990
   D143      -2.12467   0.00008   0.01165  -0.01580  -0.00415  -2.12882
   D144       1.99550   0.00003   0.01179  -0.01681  -0.00502   1.99047
   D145       2.06559   0.00002   0.01212  -0.01787  -0.00575   2.05984
   D146       0.01631   0.00002   0.01150  -0.01689  -0.00539   0.01092
   D147      -2.14671  -0.00003   0.01163  -0.01790  -0.00626  -2.15297
   D148       3.05049   0.00018   0.01165  -0.00777   0.00388   3.05438
   D149      -0.06794   0.00009   0.01065  -0.00763   0.00302  -0.06492
   D150       0.00782   0.00013   0.00367  -0.00288   0.00078   0.00860
   D151      -3.11061   0.00004   0.00267  -0.00275  -0.00008  -3.11069
   D152      -3.04678   0.00004  -0.01347   0.01024  -0.00321  -3.05000
   D153       0.09324  -0.00015  -0.01813   0.01110  -0.00704   0.08621
   D154      -0.00505  -0.00016  -0.00551   0.00510  -0.00041  -0.00546
   D155       3.13497  -0.00035  -0.01018   0.00596  -0.00423   3.13075
   D156       0.04917   0.00011   0.00586  -0.01053  -0.00467   0.04450
   D157       2.10455   0.00006   0.00590  -0.01087  -0.00496   2.09959
   D158      -2.01662   0.00010   0.00573  -0.01020  -0.00447  -2.02109
   D159       2.14474   0.00004   0.00594  -0.01192  -0.00598   2.13876
   D160      -2.08306  -0.00001   0.00598  -0.01226  -0.00628  -2.08933
   D161       0.07895   0.00002   0.00581  -0.01159  -0.00578   0.07317
   D162      -2.03442   0.00004   0.00613  -0.01145  -0.00533  -2.03975
   D163       0.02097  -0.00001   0.00616  -0.01179  -0.00562   0.01534
   D164       2.18298   0.00003   0.00600  -0.01112  -0.00513   2.17785
   D165       0.00386  -0.00002  -0.00011  -0.00081  -0.00092   0.00294
   D166      -3.13566  -0.00002   0.00027  -0.00120  -0.00093  -3.13659
   D167      -3.13571  -0.00008  -0.00115  -0.00212  -0.00328  -3.13899
   D168       0.00796  -0.00008  -0.00077  -0.00251  -0.00329   0.00467
   D169      -0.00032   0.00001   0.00022  -0.00010   0.00012  -0.00020
   D170       3.13987   0.00000  -0.00009  -0.00004  -0.00013   3.13974
   D171       3.14012   0.00003   0.00110  -0.00016   0.00094   3.14107
   D172      -0.00287   0.00002   0.00079  -0.00010   0.00068  -0.00218
   D173      -0.00414  -0.00002   0.00089  -0.00097  -0.00007  -0.00422
   D174      -3.13566  -0.00008   0.00012  -0.00231  -0.00219  -3.13784
   D175       3.11420   0.00006   0.00190  -0.00111   0.00079   3.11499
   D176      -0.01732   0.00000   0.00112  -0.00244  -0.00132  -0.01864
   D177      -0.00131   0.00009   0.00276  -0.00343  -0.00067  -0.00198
   D178       3.13554   0.00011   0.00271  -0.00082   0.00189   3.13743
   D179      -3.14134   0.00028   0.00742  -0.00428   0.00313  -3.13822
   D180      -0.00450   0.00030   0.00736  -0.00167   0.00568   0.00119
   D181       0.00167  -0.00002  -0.00050  -0.00011  -0.00061   0.00106
   D182      -3.13913   0.00000  -0.00005  -0.00024  -0.00029  -3.13942
   D183       3.14119  -0.00003  -0.00089   0.00028  -0.00060   3.14059
   D184       0.00039  -0.00001  -0.00043   0.00015  -0.00028   0.00011
   D185      -0.00343   0.00003   0.00045   0.00056   0.00101  -0.00243
   D186       3.13736   0.00001   0.00000   0.00069   0.00068   3.13805
   D187       3.13956   0.00004   0.00076   0.00050   0.00126   3.14083
   D188      -0.00283   0.00002   0.00031   0.00063   0.00094  -0.00189
   D189       3.11161  -0.00006  -0.00428   0.00108  -0.00321   3.10840
   D190      -0.00239  -0.00006  -0.00370   0.00271  -0.00100  -0.00338
   D191      -0.04007   0.00000  -0.00351   0.00241  -0.00110  -0.04118
   D192       3.12912   0.00000  -0.00293   0.00404   0.00111   3.13023
   D193      -3.10890   0.00002   0.00248   0.00108   0.00357  -3.10534
   D194       0.00506   0.00003   0.00191  -0.00055   0.00136   0.00641
   D195       0.03748  -0.00001   0.00254  -0.00155   0.00099   0.03846
   D196      -3.13175   0.00000   0.00196  -0.00318  -0.00122  -3.13297
         Item               Value     Threshold  Converged?
 Maximum Force            0.007640     0.000450     NO 
 RMS     Force            0.001075     0.000300     NO 
 Maximum Displacement     0.599010     0.001800     NO 
 RMS     Displacement     0.132013     0.001200     NO 
 Predicted change in Energy=-8.478869D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.382147   -1.610121   -0.474243
      2         15           0       -0.340974   -1.375911    2.578646
      3          8           0        0.154415   -1.110253    1.059419
      4          8           0        3.869247   -0.329730   -0.614905
      5          8           0        7.265731   -0.271566   -0.735707
      6          8           0       -4.256393   -2.313227   -1.331298
      7          8           0       -3.336811   -2.097992    0.856504
      8          8           0       -1.031479   -2.795883    2.526718
      9          8           0        1.050480   -1.677093    3.263337
     10          8           0        2.949708   -0.080698    1.444634
     11          8           0       -1.204627   -0.290486    3.025383
     12          7           0       -1.863905   -1.648199   -1.098139
     13          7           0        1.835074    0.698181   -0.487223
     14          7           0       -5.101684    4.000854   -0.414347
     15          6           0       -0.440017   -0.073104    0.319238
     16          6           0        0.602954    1.086818    0.156984
     17          6           0       -0.887363   -0.596259   -1.066504
     18          6           0       -1.475385   -2.815443   -1.861806
     19          6           0       -0.067935    2.278282   -0.549741
     20          6           0       -0.438645   -3.732410   -1.188045
     21          6           0        0.684027    3.545584   -0.347566
     22          6           0        5.052370   -0.845125    0.019138
     23          6           0       -3.790285   -0.001185   -0.459325
     24          6           0       -1.120727   -4.721730   -0.270119
     25          6           0        0.353420   -4.459805   -2.254693
     26          6           0        5.573428   -1.980851   -0.869584
     27          6           0        2.847837    0.091761    0.215640
     28          6           0        6.149964    0.230374    0.000262
     29          6           0        6.951952   -1.532662   -1.336950
     30          6           0        0.728505    4.146307    0.916795
     31          6           0        1.337757    4.161382   -1.420849
     32          6           0       -4.257681    0.625724   -1.626421
     33          6           0       -3.796236    0.748297    0.731250
     34          6           0        1.421653    5.340111    1.104276
     35          6           0        2.029643    5.357185   -1.231350
     36          6           0       -4.701748    1.932841   -1.629431
     37          6           0       -4.237458    2.057370    0.763134
     38          6           0        2.074224    5.947782    0.030808
     39          6           0       -4.701008    2.690136   -0.423367
     40          1           0       -1.316830    0.347618    0.895783
     41          1           0        0.876738    1.424958    1.205049
     42          1           0        0.037334   -0.945524   -1.608497
     43          1           0       -1.310284    0.290252   -1.629258
     44          1           0       -2.401317   -3.425228   -2.081436
     45          1           0       -1.064172   -2.478086   -2.858440
     46          1           0       -0.180878    2.075834   -1.649958
     47          1           0       -1.101110    2.389482   -0.118284
     48          1           0        0.272600   -3.106498   -0.575466
     49          1           0        1.859504    0.660779   -1.478601
     50          1           0        4.821518   -1.189065    1.059877
     51          1           0       -1.773932   -4.187224    0.463449
     52          1           0       -0.358345   -5.306405    0.298554
     53          1           0       -1.751365   -5.435689   -0.853595
     54          1           0        0.938562   -3.737243   -2.872774
     55          1           0        1.064902   -5.176318   -1.778286
     56          1           0       -0.328041   -5.033560   -2.928224
     57          1           0        4.887081   -2.149308   -1.735611
     58          1           0        5.633022   -2.931038   -0.283910
     59          1           0        6.521183    0.460335    1.031544
     60          1           0        5.800023    1.166513   -0.505204
     61          1           0        7.760163   -2.241589   -1.022611
     62          1           0        6.988616   -1.386380   -2.447742
     63          1           0        0.212861    3.671136    1.765429
     64          1           0        1.307598    3.702902   -2.420547
     65          1           0       -4.288895    0.044427   -2.566133
     66          1           0       -3.443047    0.279581    1.674287
     67          1           0        1.455963    5.803439    2.101562
     68          1           0        2.541574    5.832129   -2.081194
     69          1           0       -5.063405    2.386295   -2.563979
     70          1           0       -4.229207    2.607082    1.716789
     71          1           0        2.622478    6.889068    0.181653
     72          1           0       -1.959860   -2.829172    2.278836
     73          1           0        1.834557   -1.423130    2.770724
     74          1           0       -5.216588    4.464866    0.451542
     75          1           0       -5.548062    4.376657   -1.212484
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0977980      0.0668740      0.0488598
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2737.5129790655 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.691693282135     A.U. after   15 cycles
             Convg  =    0.5099D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000164242    0.001697739    0.001054806
      2       15           0.004557226    0.000312580    0.000380622
      3        8           0.000492159    0.000111333   -0.000875707
      4        8          -0.000031788    0.000261511   -0.000180739
      5        8           0.000192100    0.000102842    0.000011724
      6        8           0.000630153   -0.000416397   -0.000095256
      7        8           0.001016291   -0.000850028   -0.000600598
      8        8          -0.001851025    0.001157952   -0.000863076
      9        8          -0.000267415   -0.001758250    0.000645338
     10        8           0.000926167   -0.000200624    0.000792095
     11        8          -0.001577243   -0.000231030    0.000236868
     12        7          -0.000641129   -0.001006264   -0.001984245
     13        7           0.000655865   -0.001338636    0.000881562
     14        7          -0.000454816    0.000153480   -0.000108454
     15        6          -0.002925374    0.000534338   -0.001822758
     16        6           0.000030555    0.001429631    0.000020083
     17        6           0.000664214   -0.001382685    0.001220183
     18        6          -0.000404046    0.000921386    0.000000567
     19        6           0.001314963   -0.000339136   -0.000757908
     20        6          -0.000438817   -0.000653098   -0.000666056
     21        6          -0.000726148   -0.000460049   -0.000432522
     22        6          -0.000254929   -0.000557749   -0.001305219
     23        6          -0.000174045    0.000016289    0.001105195
     24        6           0.000496555    0.000369675    0.000465434
     25        6           0.000163249   -0.000168698    0.000276550
     26        6          -0.000285533    0.000382914    0.001161205
     27        6           0.000466366    0.000252187   -0.000295442
     28        6           0.000123059    0.000676428    0.000386766
     29        6           0.000299651   -0.000461340   -0.000310590
     30        6           0.000297422    0.000302825    0.000386840
     31        6           0.000069260    0.000013541   -0.000103806
     32        6           0.000017219   -0.000062571   -0.000342520
     33        6          -0.000557631    0.000256405   -0.000352407
     34        6          -0.000270610   -0.000317370   -0.000205720
     35        6           0.000101694    0.000082004    0.000004758
     36        6          -0.000162414   -0.000340329    0.000406399
     37        6          -0.000288138   -0.000078413    0.000051702
     38        6           0.000122572    0.000185147    0.000204014
     39        6           0.000361894    0.000312163   -0.000323642
     40        1           0.000617394    0.000249221    0.000107613
     41        1          -0.000294380    0.000123957    0.000157792
     42        1          -0.000477308   -0.000009900    0.000003124
     43        1          -0.000616266    0.000031684    0.000876691
     44        1           0.000392385    0.000236726   -0.000187825
     45        1          -0.000341534   -0.000241928    0.000419589
     46        1          -0.000230023    0.000434797    0.000994458
     47        1          -0.000340520    0.000039831   -0.000369405
     48        1           0.000198523   -0.000109390   -0.000241322
     49        1          -0.000042117    0.000441802   -0.000437720
     50        1          -0.000103524    0.000318663    0.000517343
     51        1          -0.000424788   -0.000028233    0.000631106
     52        1           0.000036278    0.000141468    0.000146309
     53        1          -0.000033342   -0.000066789    0.000014949
     54        1           0.000005623   -0.000018475   -0.000040504
     55        1          -0.000060643    0.000103450   -0.000024809
     56        1          -0.000059676    0.000056506   -0.000080423
     57        1           0.000163497   -0.000094804   -0.000336981
     58        1          -0.000152433   -0.000458946   -0.000180224
     59        1           0.000051156   -0.000017440   -0.000187629
     60        1           0.000071199   -0.000145386   -0.000020380
     61        1          -0.000001572    0.000122014   -0.000028529
     62        1          -0.000142245    0.000092703    0.000235131
     63        1          -0.000036441    0.000110429    0.000096969
     64        1           0.000007107    0.000133365    0.000153917
     65        1           0.000080080    0.000068770   -0.000022535
     66        1           0.000159294    0.000413133   -0.000147070
     67        1           0.000113257    0.000098316   -0.000010298
     68        1          -0.000086224   -0.000065356    0.000090376
     69        1          -0.000002534    0.000092637   -0.000017739
     70        1           0.000015905   -0.000063267   -0.000059474
     71        1           0.000020031   -0.000016292   -0.000115449
     72        1           0.000922968   -0.000628812    0.000757368
     73        1          -0.001237034   -0.000063312   -0.000900907
     74        1           0.000105882   -0.000089267    0.000177011
     75        1           0.000198737   -0.000101578   -0.000036566
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004557226 RMS     0.000646477

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.002943161 RMS     0.000567076
 Search for a local minimum.
 Step number  37 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   36   37
 DE= -5.37D-04 DEPred=-8.48D-04 R= 6.34D-01
 SS=  1.41D+00  RLast= 3.37D-01 DXNew= 1.1391D+00 1.0124D+00
 Trust test= 6.34D-01 RLast= 3.37D-01 DXMaxT set to 1.01D+00
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00123   0.00188   0.00247   0.00336   0.00368
     Eigenvalues ---    0.00379   0.00461   0.00541   0.00618   0.00765
     Eigenvalues ---    0.00837   0.00873   0.00971   0.01363   0.01424
     Eigenvalues ---    0.01437   0.01552   0.01560   0.01568   0.01665
     Eigenvalues ---    0.01849   0.01972   0.02052   0.02122   0.02137
     Eigenvalues ---    0.02150   0.02154   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02159   0.02160   0.02166   0.02222   0.02389
     Eigenvalues ---    0.02907   0.02969   0.03296   0.03483   0.03760
     Eigenvalues ---    0.03928   0.04128   0.04169   0.04390   0.04549
     Eigenvalues ---    0.04725   0.04858   0.04906   0.05174   0.05206
     Eigenvalues ---    0.05385   0.05391   0.05424   0.05582   0.05595
     Eigenvalues ---    0.05609   0.05681   0.05731   0.05762   0.05849
     Eigenvalues ---    0.05935   0.06185   0.06514   0.06624   0.06660
     Eigenvalues ---    0.07283   0.07413   0.08528   0.08851   0.09310
     Eigenvalues ---    0.09794   0.10179   0.10486   0.11003   0.11088
     Eigenvalues ---    0.11530   0.11568   0.11741   0.11877   0.12813
     Eigenvalues ---    0.13542   0.13800   0.13887   0.14470   0.15282
     Eigenvalues ---    0.15750   0.15827   0.15947   0.15981   0.15987
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16010   0.16020
     Eigenvalues ---    0.16034   0.16052   0.16071   0.16126   0.16291
     Eigenvalues ---    0.16485   0.16700   0.17166   0.17878   0.18649
     Eigenvalues ---    0.19536   0.20654   0.20919   0.21530   0.21823
     Eigenvalues ---    0.21997   0.22002   0.22007   0.22148   0.22597
     Eigenvalues ---    0.22864   0.23054   0.23563   0.23571   0.24237
     Eigenvalues ---    0.24736   0.24945   0.24989   0.25083   0.25179
     Eigenvalues ---    0.25486   0.27550   0.28871   0.29210   0.29240
     Eigenvalues ---    0.29514   0.29646   0.30477   0.30952   0.30996
     Eigenvalues ---    0.31571   0.31848   0.33206   0.33875   0.33920
     Eigenvalues ---    0.33959   0.34053   0.34077   0.34114   0.34150
     Eigenvalues ---    0.34182   0.34201   0.34210   0.34221   0.34233
     Eigenvalues ---    0.34237   0.34307   0.34338   0.34374   0.34392
     Eigenvalues ---    0.34472   0.34580   0.34661   0.34711   0.35059
     Eigenvalues ---    0.35142   0.35162   0.35183   0.35192   0.35240
     Eigenvalues ---    0.35250   0.35258   0.35271   0.35280   0.36073
     Eigenvalues ---    0.36557   0.36848   0.39177   0.39345   0.40914
     Eigenvalues ---    0.41931   0.42144   0.42177   0.42385   0.44291
     Eigenvalues ---    0.44865   0.45370   0.45652   0.45752   0.46392
     Eigenvalues ---    0.46439   0.46461   0.46476   0.46499   0.46515
     Eigenvalues ---    0.46702   0.46844   0.47539   0.47856   0.49393
     Eigenvalues ---    0.49622   0.50825   0.51389   0.54434   0.55098
     Eigenvalues ---    0.62609   0.69190   0.75382   0.82640   0.86857
     Eigenvalues ---    0.93278   0.96117   1.01244   1.667711000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-5.02362199D-04 EMin= 1.22647304D-03
 Quartic linear search produced a step of -0.19422.
 Iteration  1 RMS(Cart)=  0.04257140 RMS(Int)=  0.00027282
 Iteration  2 RMS(Cart)=  0.00063216 RMS(Int)=  0.00001334
 Iteration  3 RMS(Cart)=  0.00000015 RMS(Int)=  0.00001334
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.66793   0.00044  -0.00010   0.00012   0.00002   2.66796
    R2        2.67979  -0.00112  -0.00018   0.00024   0.00006   2.67985
    R3        3.10270   0.00093   0.00046   0.00174   0.00221   3.10490
    R4        3.13687  -0.00054  -0.00005  -0.00004  -0.00009   3.13678
    R5        3.06114  -0.00002   0.00019   0.00070   0.00089   3.06203
    R6        2.98542  -0.00012   0.00000  -0.00025  -0.00025   2.98517
    R7        2.98532   0.00061   0.00000   0.00059   0.00059   2.98591
    R8        2.75383  -0.00026   0.00002  -0.00032  -0.00030   2.75353
    R9        2.65699  -0.00155   0.00036   0.00002   0.00038   2.65738
   R10        2.71715   0.00000   0.00039  -0.00115  -0.00076   2.71639
   R11        2.61216   0.00030  -0.00028  -0.00077  -0.00105   2.61111
   R12        2.69810  -0.00012   0.00010   0.00009   0.00020   2.69829
   R13        2.70588  -0.00022   0.00006  -0.00011  -0.00003   2.70585
   R14        1.81693   0.00101  -0.00056   0.00240   0.00185   1.81878
   R15        1.81447   0.00149  -0.00034   0.00181   0.00147   1.81595
   R16        2.35310   0.00039   0.00027  -0.00036  -0.00009   2.35302
   R17        2.71307   0.00003  -0.00008  -0.00002  -0.00010   2.71296
   R18        2.73625  -0.00009   0.00004  -0.00096  -0.00092   2.73534
   R19        2.72813  -0.00195  -0.00066  -0.00155  -0.00221   2.72592
   R20        2.59619  -0.00074  -0.00136  -0.00055  -0.00191   2.59428
   R21        1.87533   0.00036  -0.00077   0.00107   0.00031   1.87564
   R22        2.59010   0.00003  -0.00033  -0.00113  -0.00147   2.58863
   R23        1.86909   0.00017  -0.00009  -0.00002  -0.00011   1.86898
   R24        1.86835   0.00019  -0.00011   0.00000  -0.00011   1.86823
   R25        2.96364  -0.00239   0.00061  -0.00178  -0.00116   2.96248
   R26        2.92394  -0.00178  -0.00067   0.00025  -0.00042   2.92353
   R27        2.13649   0.00032  -0.00024   0.00151   0.00127   2.13776
   R28        2.90867  -0.00003  -0.00028   0.00135   0.00107   2.90974
   R29        2.14443   0.00027  -0.00034   0.00078   0.00044   2.14488
   R30        2.13029   0.00029  -0.00029   0.00099   0.00070   2.13099
   R31        2.13920  -0.00048   0.00020  -0.00125  -0.00104   2.13815
   R32        2.90896  -0.00012   0.00023  -0.00072  -0.00048   2.90847
   R33        2.13583   0.00046  -0.00016   0.00085   0.00069   2.13652
   R34        2.13479  -0.00022   0.00008  -0.00048  -0.00040   2.13439
   R35        2.81079   0.00022   0.00004   0.00044   0.00048   2.81127
   R36        2.12476  -0.00101   0.00051  -0.00225  -0.00175   2.12301
   R37        2.12623  -0.00050   0.00018  -0.00096  -0.00078   2.12545
   R38        2.85754   0.00109   0.00003   0.00221   0.00224   2.85978
   R39        2.86230  -0.00014   0.00009  -0.00007   0.00002   2.86232
   R40        2.13203  -0.00023   0.00012  -0.00037  -0.00025   2.13178
   R41        2.64660   0.00014  -0.00003   0.00019   0.00016   2.64676
   R42        2.64461  -0.00028   0.00016  -0.00040  -0.00024   2.64437
   R43        2.89764  -0.00051   0.00007  -0.00119  -0.00114   2.89650
   R44        2.90414  -0.00053   0.00003  -0.00103  -0.00101   2.90313
   R45        2.11677   0.00060  -0.00030   0.00127   0.00097   2.11774
   R46        2.65477   0.00012   0.00010   0.00056   0.00066   2.65543
   R47        2.65856  -0.00065   0.00008  -0.00048  -0.00041   2.65815
   R48        2.11320   0.00041   0.00003   0.00041   0.00044   2.11364
   R49        2.10978   0.00011  -0.00010   0.00020   0.00011   2.10989
   R50        2.11099  -0.00006  -0.00001  -0.00051  -0.00052   2.11047
   R51        2.10983   0.00003  -0.00008   0.00020   0.00013   2.10995
   R52        2.10987   0.00011  -0.00013   0.00035   0.00023   2.11010
   R53        2.11043   0.00001  -0.00007   0.00009   0.00001   2.11045
   R54        2.87812  -0.00015  -0.00001   0.00034   0.00032   2.87844
   R55        2.11232   0.00034  -0.00019   0.00074   0.00055   2.11286
   R56        2.11229  -0.00049   0.00018  -0.00111  -0.00093   2.11136
   R57        2.11635  -0.00018   0.00007  -0.00036  -0.00028   2.11606
   R58        2.11642   0.00016  -0.00012   0.00051   0.00039   2.11681
   R59        2.11665   0.00009  -0.00009   0.00036   0.00027   2.11692
   R60        2.11835  -0.00027   0.00011  -0.00065  -0.00054   2.11781
   R61        2.63261   0.00008  -0.00001   0.00040   0.00038   2.63299
   R62        2.08029   0.00012  -0.00011   0.00052   0.00041   2.08070
   R63        2.63518  -0.00006   0.00001  -0.00008  -0.00007   2.63510
   R64        2.07914  -0.00010   0.00002  -0.00027  -0.00025   2.07888
   R65        2.60875   0.00010  -0.00005   0.00031   0.00026   2.60901
   R66        2.08893   0.00007  -0.00006   0.00008   0.00002   2.08895
   R67        2.61122   0.00000   0.00003   0.00022   0.00025   2.61147
   R68        2.09901   0.00008   0.00038  -0.00060  -0.00022   2.09879
   R69        2.63713  -0.00015   0.00001  -0.00026  -0.00025   2.63688
   R70        2.07907  -0.00007   0.00002  -0.00016  -0.00014   2.07893
   R71        2.63468   0.00001   0.00002   0.00022   0.00023   2.63492
   R72        2.07859  -0.00001  -0.00002  -0.00004  -0.00006   2.07853
   R73        2.69118  -0.00022   0.00029  -0.00057  -0.00029   2.69089
   R74        2.07852  -0.00004   0.00001  -0.00005  -0.00004   2.07848
   R75        2.68784   0.00010   0.00008   0.00009   0.00017   2.68801
   R76        2.08017  -0.00004   0.00003  -0.00005  -0.00002   2.08015
   R77        2.07815  -0.00001   0.00000  -0.00002  -0.00002   2.07813
    A1        2.00219  -0.00034  -0.00099   0.00237   0.00137   2.00356
    A2        1.90750   0.00104  -0.00025   0.00062   0.00037   1.90787
    A3        1.91337   0.00089   0.00094  -0.00009   0.00085   1.91422
    A4        1.89552   0.00131   0.00095   0.00034   0.00129   1.89681
    A5        1.91016  -0.00083  -0.00097   0.00008  -0.00088   1.90928
    A6        1.82684  -0.00226   0.00046  -0.00391  -0.00345   1.82339
    A7        1.82373   0.00131   0.00117   0.00175   0.00291   1.82664
    A8        1.73999  -0.00241   0.00084  -0.00584  -0.00502   1.73496
    A9        1.92474   0.00062  -0.00233   0.00305   0.00067   1.92541
   A10        1.80068   0.00121  -0.00368   0.00675   0.00307   1.80375
   A11        2.00481   0.00113  -0.00053   0.00940   0.00886   2.01367
   A12        2.13075  -0.00185   0.00444  -0.01501  -0.01058   2.12016
   A13        2.07762  -0.00107  -0.00188  -0.00210  -0.00398   2.07364
   A14        2.04021   0.00047   0.00033  -0.00274  -0.00240   2.03780
   A15        1.93351  -0.00003   0.00003   0.00000   0.00000   1.93351
   A16        2.05062  -0.00091   0.00255  -0.00540  -0.00284   2.04778
   A17        2.03361   0.00057   0.00183   0.00255   0.00437   2.03799
   A18        2.21881  -0.00110   0.00242  -0.00370  -0.00135   2.21746
   A19        2.05694   0.00035  -0.00099   0.00126   0.00020   2.05714
   A20        2.00398   0.00077  -0.00159   0.00433   0.00267   2.00665
   A21        2.11728  -0.00294  -0.00003  -0.00408  -0.00404   2.11324
   A22        2.06796   0.00178   0.00095   0.00215   0.00317   2.07113
   A23        2.06724   0.00096   0.00110  -0.00127  -0.00011   2.06713
   A24        2.08100   0.00004   0.00052   0.00032   0.00086   2.08186
   A25        2.08307  -0.00002   0.00057   0.00009   0.00067   2.08374
   A26        2.06684  -0.00007   0.00065   0.00010   0.00077   2.06761
   A27        1.89534  -0.00150   0.00020   0.00721   0.00739   1.90272
   A28        1.92229   0.00192   0.00048   0.00537   0.00583   1.92812
   A29        1.91126  -0.00020   0.00002  -0.00748  -0.00744   1.90382
   A30        1.92803  -0.00045  -0.00088   0.00051  -0.00040   1.92764
   A31        1.86847   0.00068   0.00003  -0.00076  -0.00073   1.86774
   A32        1.93726  -0.00053   0.00013  -0.00486  -0.00473   1.93253
   A33        1.99835  -0.00133  -0.00077  -0.00018  -0.00095   1.99740
   A34        1.95573   0.00072   0.00054  -0.00043   0.00011   1.95584
   A35        1.86130   0.00000  -0.00036  -0.00030  -0.00066   1.86064
   A36        1.90726   0.00066   0.00024   0.00043   0.00067   1.90793
   A37        1.86010   0.00005   0.00035  -0.00089  -0.00054   1.85956
   A38        1.87399  -0.00008   0.00003   0.00144   0.00147   1.87546
   A39        2.05344   0.00118   0.00112   0.00209   0.00321   2.05665
   A40        1.89688  -0.00017   0.00016  -0.00176  -0.00160   1.89528
   A41        1.88465   0.00029  -0.00039   0.00276   0.00238   1.88703
   A42        1.87359  -0.00044  -0.00049  -0.00080  -0.00128   1.87231
   A43        1.86341  -0.00125  -0.00012  -0.00432  -0.00444   1.85897
   A44        1.88607   0.00034  -0.00041   0.00212   0.00171   1.88777
   A45        2.01536  -0.00113  -0.00055   0.00223   0.00168   2.01705
   A46        1.89398   0.00021   0.00040  -0.00056  -0.00017   1.89381
   A47        1.89888   0.00039   0.00041  -0.00370  -0.00329   1.89559
   A48        1.89170   0.00046   0.00066   0.00146   0.00212   1.89381
   A49        1.89534   0.00018  -0.00044  -0.00179  -0.00223   1.89311
   A50        1.86282  -0.00003  -0.00050   0.00248   0.00199   1.86480
   A51        1.95710  -0.00056   0.00048  -0.00376  -0.00328   1.95383
   A52        1.93231  -0.00022   0.00015  -0.00097  -0.00081   1.93150
   A53        1.87619   0.00027  -0.00038   0.00235   0.00197   1.87816
   A54        1.91473   0.00057  -0.00047   0.00401   0.00354   1.91827
   A55        1.90487   0.00005  -0.00002  -0.00067  -0.00069   1.90418
   A56        1.87631  -0.00010   0.00023  -0.00092  -0.00068   1.87563
   A57        1.93011   0.00014   0.00072   0.00227   0.00299   1.93310
   A58        1.90713  -0.00020  -0.00019  -0.00113  -0.00132   1.90581
   A59        1.90896  -0.00001  -0.00015  -0.00189  -0.00204   1.90691
   A60        1.92748   0.00029  -0.00020  -0.00015  -0.00035   1.92713
   A61        1.89413  -0.00024  -0.00012   0.00082   0.00070   1.89483
   A62        1.89560   0.00003  -0.00007   0.00003  -0.00005   1.89555
   A63        2.09928  -0.00058   0.00038  -0.00243  -0.00205   2.09723
   A64        2.10229   0.00024  -0.00013   0.00097   0.00084   2.10313
   A65        2.08150   0.00033  -0.00025   0.00147   0.00122   2.08272
   A66        1.86453  -0.00002  -0.00005   0.00046   0.00044   1.86497
   A67        1.90859   0.00000  -0.00016   0.00029   0.00015   1.90875
   A68        1.92857   0.00010  -0.00007  -0.00101  -0.00109   1.92748
   A69        1.84266   0.00008   0.00004   0.00074   0.00070   1.84336
   A70        1.96180  -0.00007   0.00012   0.00002   0.00016   1.96196
   A71        1.95356  -0.00008   0.00011  -0.00038  -0.00025   1.95331
   A72        2.10234   0.00084   0.00045  -0.00056  -0.00011   2.10223
   A73        2.12352  -0.00124  -0.00062   0.00086   0.00024   2.12376
   A74        2.05320   0.00042   0.00012   0.00015   0.00027   2.05347
   A75        1.92727   0.00005   0.00032   0.00168   0.00200   1.92927
   A76        1.92176   0.00017  -0.00019   0.00044   0.00024   1.92201
   A77        1.93449  -0.00001   0.00004  -0.00048  -0.00044   1.93405
   A78        1.89132  -0.00031  -0.00001  -0.00250  -0.00251   1.88881
   A79        1.89480   0.00016  -0.00009   0.00138   0.00129   1.89609
   A80        1.89320  -0.00006  -0.00007  -0.00060  -0.00067   1.89253
   A81        1.93170  -0.00002   0.00006   0.00013   0.00019   1.93190
   A82        1.91871   0.00004  -0.00010   0.00028   0.00018   1.91890
   A83        1.93087   0.00015  -0.00017   0.00107   0.00090   1.93177
   A84        1.89396  -0.00002   0.00007  -0.00039  -0.00032   1.89364
   A85        1.89486  -0.00007   0.00006  -0.00047  -0.00041   1.89444
   A86        1.89281  -0.00009   0.00009  -0.00068  -0.00058   1.89223
   A87        1.84156   0.00005   0.00001   0.00004  -0.00004   1.84152
   A88        1.93052   0.00001   0.00010   0.00047   0.00059   1.93111
   A89        1.92203   0.00004  -0.00011  -0.00037  -0.00046   1.92157
   A90        1.94160  -0.00015   0.00024  -0.00139  -0.00112   1.94048
   A91        1.94194  -0.00004   0.00000  -0.00061  -0.00058   1.94137
   A92        1.88660   0.00008  -0.00023   0.00180   0.00155   1.88815
   A93        2.08327   0.00102   0.00029   0.00107   0.00135   2.08462
   A94        1.95187   0.00059   0.00008   0.00170   0.00176   1.95363
   A95        2.24770  -0.00160  -0.00039  -0.00251  -0.00291   2.24479
   A96        1.89488   0.00001  -0.00004   0.00055   0.00045   1.89532
   A97        1.86275  -0.00001   0.00013   0.00037   0.00052   1.86327
   A98        1.88114  -0.00001   0.00004  -0.00066  -0.00061   1.88054
   A99        1.94887   0.00007  -0.00011  -0.00028  -0.00037   1.94850
   A100       1.94695  -0.00005   0.00013  -0.00012   0.00002   1.94697
   A101       1.92574  -0.00001  -0.00014   0.00016   0.00001   1.92575
   A102       1.90569  -0.00011  -0.00003  -0.00041  -0.00048   1.90521
   A103       1.85612   0.00005   0.00001   0.00037   0.00040   1.85652
   A104       1.86919   0.00004   0.00014   0.00016   0.00032   1.86950
   A105       1.96138  -0.00005   0.00011  -0.00064  -0.00052   1.96086
   A106       1.95205   0.00013  -0.00020   0.00079   0.00060   1.95265
   A107       1.91461  -0.00005  -0.00002  -0.00026  -0.00029   1.91432
   A108       2.10001  -0.00025   0.00015  -0.00104  -0.00089   2.09912
   A109       2.08970   0.00014  -0.00004   0.00048   0.00044   2.09014
   A110       2.09347   0.00011  -0.00011   0.00056   0.00045   2.09392
   A111       2.10005  -0.00019   0.00016  -0.00086  -0.00070   2.09934
   A112       2.09518  -0.00007   0.00008  -0.00069  -0.00061   2.09457
   A113       2.08796   0.00026  -0.00024   0.00155   0.00131   2.08927
   A114       2.13100  -0.00036  -0.00008  -0.00020  -0.00028   2.13073
   A115       2.07255   0.00015   0.00002  -0.00012  -0.00010   2.07245
   A116       2.07942   0.00021   0.00005   0.00032   0.00037   2.07979
   A117       2.12419  -0.00006  -0.00005   0.00001  -0.00004   2.12415
   A118       2.08558  -0.00042  -0.00022  -0.00064  -0.00086   2.08472
   A119       2.07341   0.00048   0.00027   0.00060   0.00087   2.07428
   A120       2.09705  -0.00004   0.00004  -0.00006  -0.00002   2.09702
   A121       2.09253  -0.00012   0.00007  -0.00085  -0.00078   2.09175
   A122       2.09360   0.00016  -0.00011   0.00091   0.00081   2.09441
   A123       2.09687   0.00002  -0.00003  -0.00001  -0.00003   2.09683
   A124       2.09001   0.00014  -0.00007   0.00087   0.00081   2.09082
   A125       2.09630  -0.00015   0.00009  -0.00086  -0.00077   2.09553
   A126       2.09612  -0.00001   0.00002  -0.00018  -0.00016   2.09595
   A127       2.09206  -0.00008   0.00012  -0.00043  -0.00031   2.09174
   A128       2.09498   0.00009  -0.00014   0.00061   0.00047   2.09546
   A129       2.10166  -0.00016   0.00000  -0.00026  -0.00026   2.10140
   A130       2.08369   0.00016  -0.00007   0.00044   0.00037   2.08406
   A131       2.09783   0.00000   0.00006  -0.00018  -0.00012   2.09772
   A132       2.09089   0.00013  -0.00007   0.00051   0.00044   2.09133
   A133       2.09478   0.00006  -0.00003   0.00048   0.00046   2.09524
   A134       2.09751  -0.00019   0.00010  -0.00099  -0.00090   2.09662
   A135       2.11058   0.00000  -0.00004   0.00003  -0.00001   2.11056
   A136       2.11206  -0.00016   0.00007  -0.00047  -0.00040   2.11165
   A137       2.06016   0.00017  -0.00001   0.00046   0.00045   2.06061
    D1        2.49377  -0.00096  -0.01416  -0.00100  -0.01517   2.47860
    D2       -0.55362  -0.00139  -0.01197  -0.02699  -0.03895  -0.59257
    D3       -1.59340   0.00019  -0.01494   0.00261  -0.01233  -1.60573
    D4        1.64240  -0.00023  -0.01275  -0.02337  -0.03611   1.60628
    D5        0.44552  -0.00130  -0.01538   0.00087  -0.01451   0.43101
    D6       -2.60187  -0.00172  -0.01319  -0.02511  -0.03829  -2.64017
    D7       -0.62517  -0.00020  -0.00037  -0.02181  -0.02218  -0.64734
    D8        2.41668   0.00011  -0.00095  -0.01626  -0.01721   2.39947
    D9       -2.83532   0.00019   0.00092  -0.02483  -0.02391  -2.85923
   D10        0.20653   0.00049   0.00034  -0.01927  -0.01893   0.18759
   D11        1.41906   0.00024   0.00004  -0.02322  -0.02319   1.39587
   D12       -1.82228   0.00054  -0.00055  -0.01767  -0.01822  -1.84049
   D13        1.98343   0.00174   0.00404   0.02795   0.03199   2.01542
   D14       -2.44213   0.00259   0.00069   0.03370   0.03438  -2.40775
   D15       -0.18000  -0.00078   0.00526   0.01383   0.01909  -0.16090
   D16       -1.50514  -0.00178  -0.00345   0.01785   0.01438  -1.49076
   D17        2.96580   0.00002  -0.00351   0.02142   0.01790   2.98371
   D18        0.60593   0.00056  -0.00585   0.02831   0.02248   0.62840
   D19        0.27263  -0.00115  -0.02606   0.04041   0.01437   0.28699
   D20        2.14885  -0.00018  -0.02551   0.04221   0.01671   2.16556
   D21       -1.84747   0.00114  -0.02634   0.05006   0.02370  -1.82377
   D22        1.89876  -0.00098   0.00535  -0.03284  -0.02751   1.87125
   D23       -2.27104  -0.00130   0.00470  -0.02435  -0.01964  -2.29068
   D24       -0.13598  -0.00083   0.00519  -0.03185  -0.02665  -0.16263
   D25        2.52051  -0.00001   0.00013  -0.00399  -0.00383   2.51668
   D26       -1.77643   0.00007   0.00007  -0.00275  -0.00271  -1.77915
   D27        0.38145   0.00003   0.00006  -0.00371  -0.00365   0.37780
   D28       -0.09173  -0.00019   0.00199  -0.00733  -0.00535  -0.09708
   D29        3.02412   0.00004   0.00111   0.00231   0.00343   3.02755
   D30        0.11226  -0.00003  -0.00033  -0.01044  -0.01077   0.10149
   D31        2.21540   0.00005  -0.00040  -0.01026  -0.01066   2.20474
   D32       -1.99919   0.00003  -0.00048  -0.01022  -0.01069  -2.00988
   D33       -0.09908  -0.00004  -0.00038  -0.00392  -0.00429  -0.10337
   D34       -2.21929   0.00006  -0.00049  -0.00314  -0.00363  -2.22292
   D35        2.01764   0.00007  -0.00054  -0.00311  -0.00365   2.01399
   D36        1.03430  -0.00051  -0.00468  -0.00483  -0.00951   1.02479
   D37       -3.11646  -0.00038  -0.00438  -0.00585  -0.01023  -3.12669
   D38       -1.07453   0.00009  -0.00499  -0.00277  -0.00777  -1.08230
   D39       -2.19904  -0.00012  -0.00679   0.02035   0.01357  -2.18547
   D40       -0.06662   0.00001  -0.00649   0.01934   0.01285  -0.05377
   D41        1.97531   0.00049  -0.00710   0.02241   0.01531   1.99062
   D42       -1.91498  -0.00010  -0.00291   0.01823   0.01533  -1.89965
   D43        0.21207  -0.00012  -0.00212   0.02124   0.01913   0.23120
   D44        2.23259   0.00016  -0.00227   0.02189   0.01963   2.25222
   D45        1.30933  -0.00038  -0.00123  -0.00417  -0.00540   1.30393
   D46       -2.84680  -0.00040  -0.00044  -0.00116  -0.00160  -2.84841
   D47       -0.82628  -0.00011  -0.00059  -0.00051  -0.00111  -0.82738
   D48       -1.43580   0.00102  -0.00183  -0.00056  -0.00238  -1.43818
   D49        2.66268   0.00060  -0.00198  -0.00064  -0.00261   2.66007
   D50        0.61688   0.00031  -0.00208  -0.00197  -0.00405   0.61283
   D51        1.43799   0.00033   0.00791  -0.01439  -0.00649   1.43150
   D52       -0.74672  -0.00008   0.00776  -0.01447  -0.00672  -0.75344
   D53       -2.79253  -0.00038   0.00765  -0.01580  -0.00815  -2.80068
   D54        3.02374  -0.00034   0.00909  -0.01823  -0.00914   3.01460
   D55       -0.14663  -0.00003   0.00812  -0.00738   0.00073  -0.14590
   D56        0.14985   0.00022  -0.00063  -0.00491  -0.00553   0.14432
   D57       -3.02052   0.00053  -0.00160   0.00594   0.00434  -3.01618
   D58        2.98863  -0.00008   0.00305   0.00078   0.00382   2.99245
   D59       -0.18367  -0.00012   0.00349   0.00154   0.00503  -0.17864
   D60        0.19390   0.00011  -0.00294  -0.00087  -0.00380   0.19010
   D61       -2.97840   0.00007  -0.00250  -0.00010  -0.00260  -2.98100
   D62        1.01275   0.00003  -0.00191   0.02733   0.02543   1.03818
   D63       -3.06047   0.00051  -0.00158   0.02697   0.02539  -3.03508
   D64       -1.04061   0.00076  -0.00124   0.02840   0.02716  -1.01345
   D65       -1.09710  -0.00111  -0.00208   0.01581   0.01373  -1.08337
   D66        1.11287  -0.00063  -0.00176   0.01545   0.01369   1.12656
   D67        3.13273  -0.00038  -0.00142   0.01688   0.01546  -3.13500
   D68        3.07480  -0.00063  -0.00176   0.02190   0.02014   3.09494
   D69       -0.99842  -0.00015  -0.00143   0.02153   0.02010  -0.97832
   D70        1.02144   0.00010  -0.00110   0.02297   0.02187   1.04331
   D71        1.06749   0.00050   0.00372  -0.01514  -0.01143   1.05606
   D72       -1.07681   0.00025   0.00311  -0.01362  -0.01051  -1.08732
   D73       -3.09586   0.00068   0.00388  -0.01356  -0.00969  -3.10555
   D74       -3.12199  -0.00042   0.00372  -0.00240   0.00132  -3.12067
   D75        1.01690  -0.00067   0.00311  -0.00088   0.00223   1.01913
   D76       -1.00215  -0.00023   0.00387  -0.00081   0.00306  -0.99910
   D77       -1.05216  -0.00019   0.00328  -0.00611  -0.00282  -1.05498
   D78        3.08672  -0.00045   0.00267  -0.00458  -0.00191   3.08481
   D79        1.06768  -0.00001   0.00343  -0.00452  -0.00108   1.06659
   D80       -1.23497  -0.00046   0.00080  -0.01313  -0.01233  -1.24730
   D81        0.90981  -0.00029   0.00065  -0.01133  -0.01068   0.89913
   D82        2.95453  -0.00037   0.00079  -0.01159  -0.01080   2.94373
   D83        2.81419   0.00023   0.00122  -0.01290  -0.01168   2.80251
   D84       -1.32422   0.00041   0.00107  -0.01110  -0.01003  -1.33425
   D85        0.72050   0.00033   0.00121  -0.01136  -0.01015   0.71035
   D86        0.80322  -0.00011   0.00068  -0.01285  -0.01217   0.79105
   D87        2.94800   0.00006   0.00052  -0.01105  -0.01053   2.93748
   D88       -1.29046  -0.00001   0.00066  -0.01130  -0.01064  -1.30111
   D89        1.49381  -0.00050   0.00031  -0.01532  -0.01501   1.47880
   D90       -2.66416  -0.00018   0.00040  -0.01478  -0.01438  -2.67855
   D91       -0.59122  -0.00027   0.00011  -0.01654  -0.01642  -0.60765
   D92       -0.63447  -0.00034  -0.00034  -0.01724  -0.01758  -0.65205
   D93        1.49074  -0.00003  -0.00025  -0.01671  -0.01696   1.47379
   D94       -2.71950  -0.00012  -0.00054  -0.01846  -0.01900  -2.73850
   D95       -2.65188  -0.00065   0.00013  -0.01999  -0.01987  -2.67175
   D96       -0.52667  -0.00033   0.00022  -0.01946  -0.01924  -0.54591
   D97        1.54627  -0.00042  -0.00007  -0.02121  -0.02128   1.52499
   D98       -1.20477  -0.00009   0.00090  -0.00473  -0.00384  -1.20860
   D99        1.95349  -0.00010   0.00095  -0.00520  -0.00426   1.94923
   D100       2.92374   0.00017   0.00071  -0.00377  -0.00306   2.92068
   D101      -0.20119   0.00017   0.00076  -0.00424  -0.00348  -0.20467
   D102       0.87212  -0.00007   0.00071  -0.00458  -0.00387   0.86825
   D103      -2.25281  -0.00008   0.00076  -0.00505  -0.00429  -2.25710
   D104      -0.94521  -0.00026   0.00260  -0.02056  -0.01796  -0.96316
   D105      -3.03310  -0.00001   0.00254  -0.01880  -0.01626  -3.04936
   D106       1.15525  -0.00004   0.00272  -0.01803  -0.01530   1.13994
   D107      -3.05839  -0.00029   0.00250  -0.02055  -0.01805  -3.07644
   D108       1.13690  -0.00004   0.00244  -0.01879  -0.01635   1.12055
   D109      -0.95794  -0.00007   0.00262  -0.01802  -0.01540  -0.97333
   D110       1.14875  -0.00034   0.00277  -0.02099  -0.01822   1.13053
   D111      -0.93915  -0.00010   0.00271  -0.01923  -0.01652  -0.95567
   D112      -3.03399  -0.00012   0.00290  -0.01846  -0.01556  -3.04955
   D113       1.11167  -0.00012  -0.00054  -0.00682  -0.00736   1.10430
   D114      -3.07948  -0.00012  -0.00048  -0.00704  -0.00752  -3.08700
   D115      -0.98940  -0.00012  -0.00054  -0.00702  -0.00756  -0.99696
   D116      -3.04472   0.00011   0.00010  -0.00483  -0.00473  -3.04945
   D117      -0.95268   0.00010   0.00016  -0.00505  -0.00489  -0.95757
   D118       1.13740   0.00010   0.00010  -0.00503  -0.00493   1.13247
   D119      -0.96957   0.00000  -0.00020  -0.00390  -0.00410  -0.97367
   D120       1.12247  -0.00001  -0.00014  -0.00412  -0.00426   1.11821
   D121      -3.07063   0.00000  -0.00020  -0.00410  -0.00430  -3.07494
   D122      -3.13064   0.00003  -0.00035   0.00143   0.00108  -3.12956
   D123       0.01128   0.00005  -0.00081   0.00310   0.00230   0.01358
   D124      -0.00552   0.00003  -0.00039   0.00189   0.00149  -0.00402
   D125       3.13641   0.00005  -0.00085   0.00356   0.00271   3.13912
   D126       3.12924  -0.00003   0.00028  -0.00131  -0.00103   3.12821
   D127      -0.01202  -0.00005   0.00044  -0.00214  -0.00170  -0.01372
   D128       0.00415  -0.00003   0.00032  -0.00174  -0.00142   0.00273
   D129      -3.13711  -0.00004   0.00048  -0.00256  -0.00209  -3.13920
   D130       2.05157  -0.00008  -0.00124  -0.02082  -0.02207   2.02950
   D131      -0.04997   0.00006  -0.00159  -0.01944  -0.02102  -0.07099
   D132      -2.13424  -0.00008  -0.00129  -0.02172  -0.02303  -2.15726
   D133       0.02098  -0.00011  -0.00105  -0.02172  -0.02278  -0.00180
   D134      -2.08056   0.00003  -0.00140  -0.02034  -0.02174  -2.10230
   D135       2.11836  -0.00011  -0.00110  -0.02262  -0.02374   2.09462
   D136      -2.11349  -0.00002  -0.00129  -0.02176  -0.02303  -2.13652
   D137       2.06816   0.00012  -0.00163  -0.02037  -0.02199   2.04617
   D138      -0.01611  -0.00002  -0.00134  -0.02266  -0.02399  -0.04010
   D139      -2.08028   0.00007   0.00099   0.01918   0.02017  -2.06010
   D140       2.15398   0.00004   0.00092   0.01854   0.01947   2.17346
   D141      -0.00990   0.00004   0.00109   0.01863   0.01972   0.00982
   D142      -0.07990   0.00009   0.00088   0.02023   0.02111  -0.05879
   D143      -2.12882   0.00006   0.00081   0.01960   0.02041  -2.10841
   D144       1.99047   0.00005   0.00098   0.01969   0.02066   2.01113
   D145       2.05984   0.00001   0.00112   0.02051   0.02162   2.08147
   D146       0.01092  -0.00003   0.00105   0.01988   0.02092   0.03184
   D147      -2.15297  -0.00003   0.00122   0.01997   0.02117  -2.13180
   D148       3.05438   0.00014  -0.00075   0.00750   0.00675   3.06113
   D149      -0.06492   0.00017  -0.00059   0.00772   0.00714  -0.05778
   D150       0.00860  -0.00005  -0.00015   0.00213   0.00198   0.01058
   D151      -3.11069  -0.00002   0.00002   0.00234   0.00236  -3.10833
   D152      -3.05000  -0.00031   0.00062  -0.00952  -0.00890  -3.05890
   D153       0.08621  -0.00030   0.00137  -0.01399  -0.01262   0.07359
   D154      -0.00546   0.00001   0.00008  -0.00416  -0.00408  -0.00954
   D155       3.13075   0.00002   0.00082  -0.00863  -0.00780   3.12294
   D156       0.04450   0.00010   0.00091   0.01646   0.01737   0.06187
   D157       2.09959   0.00006   0.00096   0.01627   0.01723   2.11682
   D158      -2.02109   0.00005   0.00087   0.01604   0.01691  -2.00418
   D159       2.13876   0.00006   0.00116   0.01629   0.01744   2.15621
   D160      -2.08933   0.00002   0.00122   0.01610   0.01731  -2.07203
   D161       0.07317   0.00001   0.00112   0.01587   0.01699   0.09016
   D162      -2.03975   0.00004   0.00103   0.01722   0.01826  -2.02149
   D163       0.01534   0.00000   0.00109   0.01703   0.01812   0.03346
   D164       2.17785  -0.00001   0.00100   0.01680   0.01780   2.19565
   D165       0.00294  -0.00001   0.00018  -0.00069  -0.00051   0.00243
   D166      -3.13659  -0.00001   0.00018  -0.00051  -0.00033  -3.13692
   D167      -3.13899  -0.00003   0.00064  -0.00237  -0.00173  -3.14072
   D168       0.00467  -0.00003   0.00064  -0.00219  -0.00155   0.00311
   D169      -0.00020   0.00000  -0.00002   0.00038   0.00036   0.00016
   D170       3.13974   0.00000   0.00003   0.00016   0.00019   3.13993
   D171       3.14107   0.00002  -0.00018   0.00121   0.00103  -3.14109
   D172      -0.00218   0.00001  -0.00013   0.00099   0.00085  -0.00133
   D173      -0.00422   0.00004   0.00001   0.00057   0.00058  -0.00363
   D174      -3.13784   0.00003   0.00042   0.00055   0.00097  -3.13687
   D175       3.11499   0.00001  -0.00015   0.00035   0.00019   3.11518
   D176      -0.01864   0.00000   0.00026   0.00032   0.00058  -0.01806
   D177      -0.00198   0.00004   0.00013   0.00347   0.00360   0.00162
   D178       3.13743   0.00002  -0.00037   0.00188   0.00152   3.13894
   D179      -3.13822   0.00003  -0.00061   0.00791   0.00730  -3.13091
   D180       0.00119   0.00001  -0.00110   0.00632   0.00522   0.00641
   D181       0.00106  -0.00001   0.00012  -0.00069  -0.00057   0.00049
   D182      -3.13942   0.00000   0.00006  -0.00040  -0.00034  -3.13976
   D183       3.14059  -0.00001   0.00012  -0.00086  -0.00075   3.13984
   D184       0.00011   0.00000   0.00005  -0.00058  -0.00052  -0.00041
   D185      -0.00243   0.00002  -0.00020   0.00084   0.00064  -0.00178
   D186       3.13805   0.00001  -0.00013   0.00055   0.00042   3.13846
   D187       3.14083   0.00002  -0.00025   0.00106   0.00082  -3.14154
   D188      -0.00189   0.00001  -0.00018   0.00077   0.00059  -0.00130
   D189       3.10840  -0.00004   0.00062  -0.00061   0.00001   3.10841
   D190      -0.00338   0.00001   0.00019  -0.00134  -0.00114  -0.00452
   D191      -0.04118  -0.00002   0.00021  -0.00059  -0.00038  -0.04156
   D192       3.13023   0.00003  -0.00022  -0.00132  -0.00153   3.12870
   D193      -3.10534  -0.00001  -0.00069  -0.00138  -0.00207  -3.10741
   D194       0.00641  -0.00005  -0.00026  -0.00064  -0.00091   0.00551
   D195       0.03846   0.00002  -0.00019   0.00022   0.00003   0.03849
   D196      -3.13297  -0.00003   0.00024   0.00095   0.00119  -3.13178
         Item               Value     Threshold  Converged?
 Maximum Force            0.002943     0.000450     NO 
 RMS     Force            0.000567     0.000300     NO 
 Maximum Displacement     0.198486     0.001800     NO 
 RMS     Displacement     0.042620     0.001200     NO 
 Predicted change in Energy=-2.986808D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.368831   -1.636108   -0.504970
      2         15           0       -0.376108   -1.305802    2.597191
      3          8           0        0.132200   -1.098730    1.072627
      4          8           0        3.859976   -0.337293   -0.616696
      5          8           0        7.246488   -0.290873   -0.747433
      6          8           0       -4.239470   -2.328531   -1.374327
      7          8           0       -3.336232   -2.132025    0.823208
      8          8           0       -1.048337   -2.735298    2.603774
      9          8           0        1.016050   -1.554133    3.302081
     10          8           0        2.932152   -0.061025    1.436044
     11          8           0       -1.244674   -0.205500    2.994786
     12          7           0       -1.845047   -1.673987   -1.118356
     13          7           0        1.828235    0.697606   -0.506805
     14          7           0       -5.029418    3.991733   -0.430225
     15          6           0       -0.443923   -0.075264    0.299280
     16          6           0        0.595525    1.086487    0.133494
     17          6           0       -0.872440   -0.618552   -1.084416
     18          6           0       -1.438322   -2.856604   -1.847178
     19          6           0       -0.077113    2.273828   -0.579709
     20          6           0       -0.411804   -3.755463   -1.135043
     21          6           0        0.666267    3.544537   -0.365674
     22          6           0        5.037122   -0.848896    0.030494
     23          6           0       -3.766857   -0.024784   -0.482068
     24          6           0       -1.102940   -4.714964   -0.190664
     25          6           0        0.386660   -4.517900   -2.172053
     26          6           0        5.554388   -2.002934   -0.835526
     27          6           0        2.838631    0.099858    0.204865
     28          6           0        6.140909    0.219164   -0.001521
     29          6           0        6.924148   -1.557909   -1.331373
     30          6           0        0.687920    4.142443    0.900712
     31          6           0        1.333585    4.164556   -1.427940
     32          6           0       -4.194813    0.619761   -1.655089
     33          6           0       -3.798312    0.711477    0.716077
     34          6           0        1.371487    5.340023    1.100393
     35          6           0        2.015661    5.363868   -1.225766
     36          6           0       -4.622786    1.932385   -1.656126
     37          6           0       -4.222075    2.026402    0.749575
     38          6           0        2.036806    5.952837    0.037899
     39          6           0       -4.644823    2.677043   -0.442596
     40          1           0       -1.332267    0.352094    0.854210
     41          1           0        0.867880    1.428429    1.180952
     42          1           0        0.060931   -0.972768   -1.608812
     43          1           0       -1.288271    0.261814   -1.660825
     44          1           0       -2.358771   -3.472786   -2.073761
     45          1           0       -1.005800   -2.536922   -2.840372
     46          1           0       -0.177729    2.070136   -1.679947
     47          1           0       -1.115111    2.379409   -0.159641
     48          1           0        0.296020   -3.111178   -0.537989
     49          1           0        1.855395    0.649200   -1.497798
     50          1           0        4.798974   -1.173086    1.076469
     51          1           0       -1.746817   -4.156924    0.533927
     52          1           0       -0.345750   -5.294820    0.389871
     53          1           0       -1.742727   -5.435582   -0.755153
     54          1           0        0.974109   -3.816255   -2.811787
     55          1           0        1.096909   -5.216573   -1.667838
     56          1           0       -0.289789   -5.115981   -2.829288
     57          1           0        4.859225   -2.197340   -1.689374
     58          1           0        5.628280   -2.936738   -0.226533
     59          1           0        6.522997    0.449064    1.025633
     60          1           0        5.792024    1.156502   -0.505954
     61          1           0        7.738256   -2.263425   -1.024149
     62          1           0        6.941885   -1.422486   -2.443718
     63          1           0        0.163234    3.661839    1.740983
     64          1           0        1.321931    3.705877   -2.427786
     65          1           0       -4.207775    0.048205   -2.601199
     66          1           0       -3.483557    0.225606    1.663895
     67          1           0        1.387661    5.801319    2.098999
     68          1           0        2.538788    5.843474   -2.066074
     69          1           0       -4.954222    2.399359   -2.595186
     70          1           0       -4.233760    2.566243    1.708804
     71          1           0        2.577245    6.897134    0.197781
     72          1           0       -1.971429   -2.790726    2.337031
     73          1           0        1.801506   -1.298455    2.811034
     74          1           0       -5.158640    4.449804    0.436742
     75          1           0       -5.446944    4.382699   -1.236575
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0976452      0.0674424      0.0491979
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2740.7819648557 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692021662737     A.U. after   13 cycles
             Convg  =    0.7597D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000234393    0.001358374    0.000362326
      2       15           0.001842681    0.001058252   -0.000346872
      3        8           0.000547930   -0.000555467   -0.001854109
      4        8          -0.000130376   -0.000115076   -0.000232753
      5        8           0.000139313    0.000109163   -0.000004379
      6        8           0.000118172   -0.000225991    0.000015004
      7        8          -0.000023508   -0.000560648    0.000009445
      8        8          -0.000424136    0.000510461   -0.000690576
      9        8          -0.000074429   -0.001422443    0.000797287
     10        8           0.000128607   -0.000524611    0.001089033
     11        8          -0.000320454    0.000056711    0.000552662
     12        7          -0.000533802   -0.001018199   -0.000379800
     13        7           0.000486458   -0.001685463   -0.000160727
     14        7          -0.000321581   -0.000605024    0.000014320
     15        6          -0.001258575    0.000167203   -0.000515759
     16        6           0.000770661    0.001370086    0.000477424
     17        6          -0.000213810   -0.000284697    0.000845376
     18        6          -0.000207366    0.000731729   -0.000035712
     19        6           0.000762451    0.000025618   -0.000287641
     20        6          -0.000034429   -0.000032142   -0.000092375
     21        6          -0.000369493   -0.000255103   -0.000352767
     22        6          -0.000600674   -0.000000282   -0.000759881
     23        6           0.000108356   -0.000141809    0.000387970
     24        6           0.000001702   -0.000294507    0.000085168
     25        6           0.000074882    0.000018876    0.000229602
     26        6          -0.000223018    0.000087058    0.000407371
     27        6           0.000676413    0.001624927   -0.000090520
     28        6           0.000036622    0.000349191    0.000069892
     29        6           0.000114270   -0.000221469   -0.000049715
     30        6           0.000066240    0.000106852    0.000222415
     31        6           0.000057918   -0.000000344    0.000059166
     32        6          -0.000001438   -0.000073284   -0.000026707
     33        6          -0.000107323    0.000040605   -0.000018650
     34        6          -0.000092451   -0.000097857   -0.000125338
     35        6           0.000051099    0.000048569    0.000068753
     36        6          -0.000089305    0.000132036    0.000096314
     37        6          -0.000035716    0.000191394    0.000034296
     38        6           0.000105214    0.000138504    0.000064462
     39        6           0.000128188    0.000839323   -0.000216647
     40        1           0.000723063   -0.000488119   -0.000117567
     41        1          -0.000223185   -0.000279010    0.000055007
     42        1          -0.000216872   -0.000158531   -0.000058787
     43        1          -0.000245318   -0.000088765    0.000569588
     44        1           0.000078409    0.000096592   -0.000038718
     45        1          -0.000105386   -0.000117651    0.000066138
     46        1          -0.000174319    0.000224655    0.000484575
     47        1          -0.000182632    0.000089452   -0.000147308
     48        1           0.000110419    0.000006296   -0.000028740
     49        1           0.000072003    0.000249722   -0.000281817
     50        1          -0.000251086    0.000381918    0.000306667
     51        1          -0.000285926   -0.000200440    0.000272837
     52        1          -0.000067731    0.000105428   -0.000014243
     53        1           0.000094924   -0.000085788   -0.000024057
     54        1           0.000003349   -0.000009805   -0.000004052
     55        1          -0.000026286    0.000045471    0.000003193
     56        1          -0.000013767   -0.000000358   -0.000001081
     57        1           0.000067595    0.000014739   -0.000148348
     58        1          -0.000063778   -0.000160364   -0.000083598
     59        1          -0.000012599   -0.000017207   -0.000093926
     60        1          -0.000021398   -0.000043385   -0.000012817
     61        1          -0.000000529    0.000003084   -0.000013421
     62        1          -0.000066405    0.000020078    0.000101083
     63        1          -0.000023710   -0.000021332   -0.000021409
     64        1           0.000008688    0.000056013    0.000062635
     65        1           0.000010036    0.000013196    0.000011314
     66        1          -0.000255536    0.000034092   -0.000223680
     67        1           0.000049907    0.000026978   -0.000001819
     68        1          -0.000044138   -0.000029611    0.000031866
     69        1          -0.000013382    0.000060341   -0.000004796
     70        1          -0.000075180   -0.000007091   -0.000059351
     71        1           0.000004124   -0.000019008   -0.000047081
     72        1           0.000426958   -0.000464014    0.000300419
     73        1          -0.000466538    0.000190423   -0.000638726
     74        1           0.000084243   -0.000119500    0.000189863
     75        1           0.000181086   -0.000159016   -0.000037205
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001854109 RMS     0.000413791

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.004963097 RMS     0.000517641
 Search for a local minimum.
 Step number  38 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38
 DE= -3.28D-04 DEPred=-2.99D-04 R= 1.10D+00
 SS=  1.41D+00  RLast= 2.01D-01 DXNew= 1.7026D+00 6.0214D-01
 Trust test= 1.10D+00 RLast= 2.01D-01 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00154   0.00192   0.00247   0.00342   0.00362
     Eigenvalues ---    0.00379   0.00480   0.00524   0.00633   0.00743
     Eigenvalues ---    0.00823   0.00873   0.01079   0.01343   0.01416
     Eigenvalues ---    0.01441   0.01543   0.01557   0.01563   0.01635
     Eigenvalues ---    0.01835   0.01968   0.01973   0.02088   0.02124
     Eigenvalues ---    0.02140   0.02154   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02159   0.02159   0.02165   0.02200   0.02294
     Eigenvalues ---    0.02764   0.02969   0.03292   0.03483   0.03910
     Eigenvalues ---    0.03965   0.04148   0.04248   0.04425   0.04600
     Eigenvalues ---    0.04732   0.04852   0.04904   0.05151   0.05176
     Eigenvalues ---    0.05376   0.05390   0.05426   0.05589   0.05595
     Eigenvalues ---    0.05605   0.05678   0.05723   0.05762   0.05846
     Eigenvalues ---    0.05934   0.06158   0.06544   0.06562   0.06634
     Eigenvalues ---    0.07266   0.07409   0.08524   0.08649   0.09293
     Eigenvalues ---    0.09807   0.10212   0.10406   0.11004   0.11089
     Eigenvalues ---    0.11551   0.11570   0.11719   0.11881   0.12730
     Eigenvalues ---    0.13324   0.13786   0.13829   0.13964   0.14806
     Eigenvalues ---    0.15740   0.15898   0.15915   0.15973   0.15987
     Eigenvalues ---    0.15996   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16019   0.16021
     Eigenvalues ---    0.16033   0.16056   0.16058   0.16107   0.16280
     Eigenvalues ---    0.16379   0.16743   0.17128   0.17985   0.18138
     Eigenvalues ---    0.19609   0.20647   0.21010   0.21476   0.21969
     Eigenvalues ---    0.22001   0.22002   0.22026   0.22149   0.22642
     Eigenvalues ---    0.22884   0.23064   0.23394   0.23571   0.24246
     Eigenvalues ---    0.24704   0.24937   0.24988   0.25064   0.25223
     Eigenvalues ---    0.25378   0.27542   0.28847   0.29212   0.29237
     Eigenvalues ---    0.29523   0.29696   0.30805   0.30939   0.31086
     Eigenvalues ---    0.31546   0.31831   0.33006   0.33625   0.33918
     Eigenvalues ---    0.33929   0.34029   0.34060   0.34085   0.34159
     Eigenvalues ---    0.34182   0.34192   0.34210   0.34211   0.34224
     Eigenvalues ---    0.34235   0.34242   0.34306   0.34374   0.34391
     Eigenvalues ---    0.34448   0.34483   0.34598   0.34724   0.34753
     Eigenvalues ---    0.35084   0.35161   0.35176   0.35197   0.35219
     Eigenvalues ---    0.35243   0.35257   0.35272   0.35278   0.35515
     Eigenvalues ---    0.36265   0.36933   0.39150   0.39328   0.40997
     Eigenvalues ---    0.41899   0.42124   0.42173   0.42384   0.44223
     Eigenvalues ---    0.44818   0.45242   0.45558   0.45752   0.46342
     Eigenvalues ---    0.46440   0.46465   0.46476   0.46491   0.46509
     Eigenvalues ---    0.46710   0.46938   0.47555   0.47881   0.49354
     Eigenvalues ---    0.49577   0.50589   0.51330   0.54374   0.54792
     Eigenvalues ---    0.62785   0.70551   0.75233   0.79782   0.84628
     Eigenvalues ---    0.92442   0.95334   0.96675   1.783711000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37
 RFO step:  Lambda=-1.57287143D-04.
 DIIS coeffs:      1.16004     -0.16004
 Iteration  1 RMS(Cart)=  0.04620688 RMS(Int)=  0.00025872
 Iteration  2 RMS(Cart)=  0.00063899 RMS(Int)=  0.00000802
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000802
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66796   0.00003   0.00000   0.00044   0.00044   2.66840
    R2        2.67985  -0.00027   0.00001  -0.00029  -0.00028   2.67957
    R3        3.10490  -0.00017   0.00035   0.00224   0.00259   3.10749
    R4        3.13678  -0.00019  -0.00001  -0.00026  -0.00028   3.13651
    R5        3.06203   0.00006   0.00014  -0.00103  -0.00088   3.06114
    R6        2.98517   0.00004  -0.00004   0.00051   0.00047   2.98563
    R7        2.98591   0.00008   0.00009  -0.00022  -0.00013   2.98579
    R8        2.75353   0.00013  -0.00005  -0.00005  -0.00010   2.75343
    R9        2.65738  -0.00174   0.00006  -0.00227  -0.00221   2.65517
   R10        2.71639   0.00096  -0.00012   0.00033   0.00021   2.71660
   R11        2.61111   0.00105  -0.00017   0.00162   0.00145   2.61257
   R12        2.69829  -0.00012   0.00003  -0.00025  -0.00022   2.69808
   R13        2.70585  -0.00022   0.00000  -0.00032  -0.00032   2.70554
   R14        1.81878   0.00048   0.00030   0.00244   0.00274   1.82152
   R15        1.81595   0.00071   0.00024   0.00183   0.00207   1.81802
   R16        2.35302   0.00079  -0.00001  -0.00024  -0.00026   2.35276
   R17        2.71296  -0.00109  -0.00002  -0.00196  -0.00197   2.71099
   R18        2.73534  -0.00008  -0.00015  -0.00061  -0.00076   2.73458
   R19        2.72592  -0.00024  -0.00035   0.00108   0.00073   2.72664
   R20        2.59428   0.00121  -0.00031   0.00238   0.00208   2.59636
   R21        1.87564   0.00026   0.00005   0.00117   0.00122   1.87686
   R22        2.58863   0.00089  -0.00023   0.00183   0.00159   2.59022
   R23        1.86898   0.00020  -0.00002   0.00049   0.00047   1.86945
   R24        1.86823   0.00021  -0.00002   0.00053   0.00051   1.86875
   R25        2.96248  -0.00187  -0.00019  -0.00414  -0.00433   2.95815
   R26        2.92353  -0.00282  -0.00007  -0.00209  -0.00216   2.92137
   R27        2.13776   0.00052   0.00020   0.00249   0.00270   2.14046
   R28        2.90974  -0.00018   0.00017  -0.00004   0.00013   2.90986
   R29        2.14488   0.00019   0.00007   0.00083   0.00091   2.14578
   R30        2.13099   0.00012   0.00011   0.00038   0.00049   2.13148
   R31        2.13815  -0.00016  -0.00017  -0.00090  -0.00106   2.13709
   R32        2.90847  -0.00016  -0.00008  -0.00106  -0.00114   2.90733
   R33        2.13652   0.00011   0.00011   0.00076   0.00087   2.13738
   R34        2.13439   0.00001  -0.00006  -0.00024  -0.00030   2.13409
   R35        2.81127   0.00015   0.00008   0.00065   0.00072   2.81199
   R36        2.12301  -0.00052  -0.00028  -0.00194  -0.00222   2.12079
   R37        2.12545  -0.00025  -0.00013  -0.00126  -0.00139   2.12407
   R38        2.85978  -0.00021   0.00036  -0.00031   0.00005   2.85982
   R39        2.86232  -0.00018   0.00000  -0.00050  -0.00049   2.86183
   R40        2.13178  -0.00011  -0.00004  -0.00052  -0.00056   2.13122
   R41        2.64676   0.00009   0.00003   0.00016   0.00018   2.64694
   R42        2.64437  -0.00022  -0.00004  -0.00034  -0.00038   2.64399
   R43        2.89650  -0.00013  -0.00018  -0.00021  -0.00040   2.89610
   R44        2.90313  -0.00017  -0.00016  -0.00034  -0.00050   2.90262
   R45        2.11774   0.00043   0.00016   0.00131   0.00146   2.11920
   R46        2.65543  -0.00014   0.00010   0.00036   0.00046   2.65589
   R47        2.65815  -0.00026  -0.00006   0.00008   0.00001   2.65817
   R48        2.11364   0.00023   0.00007   0.00004   0.00011   2.11375
   R49        2.10989   0.00012   0.00002   0.00023   0.00025   2.11014
   R50        2.11047   0.00005  -0.00008  -0.00012  -0.00020   2.11027
   R51        2.10995   0.00001   0.00002   0.00021   0.00023   2.11018
   R52        2.11010   0.00005   0.00004   0.00032   0.00036   2.11046
   R53        2.11045  -0.00001   0.00000   0.00007   0.00008   2.11052
   R54        2.87844  -0.00009   0.00005  -0.00004   0.00001   2.87845
   R55        2.11286   0.00014   0.00009   0.00049   0.00057   2.11344
   R56        2.11136  -0.00018  -0.00015  -0.00088  -0.00103   2.11033
   R57        2.11606  -0.00007  -0.00005  -0.00035  -0.00039   2.11567
   R58        2.11681   0.00004   0.00006   0.00028   0.00035   2.11716
   R59        2.11692   0.00000   0.00004   0.00014   0.00018   2.11711
   R60        2.11781  -0.00011  -0.00009  -0.00054  -0.00063   2.11718
   R61        2.63299  -0.00004   0.00006   0.00014   0.00020   2.63319
   R62        2.08070  -0.00004   0.00007  -0.00010  -0.00003   2.08066
   R63        2.63510  -0.00006  -0.00001  -0.00002  -0.00003   2.63507
   R64        2.07888  -0.00004  -0.00004  -0.00016  -0.00020   2.07869
   R65        2.60901  -0.00014   0.00004  -0.00007  -0.00003   2.60899
   R66        2.08895   0.00000   0.00000   0.00025   0.00026   2.08921
   R67        2.61147  -0.00020   0.00004   0.00001   0.00004   2.61151
   R68        2.09879  -0.00003  -0.00004  -0.00006  -0.00010   2.09869
   R69        2.63688  -0.00013  -0.00004  -0.00022  -0.00026   2.63662
   R70        2.07893  -0.00002  -0.00002  -0.00009  -0.00011   2.07882
   R71        2.63492  -0.00007   0.00004   0.00002   0.00006   2.63498
   R72        2.07853   0.00000  -0.00001   0.00008   0.00007   2.07859
   R73        2.69089   0.00001  -0.00005  -0.00027  -0.00031   2.69058
   R74        2.07848  -0.00004  -0.00001  -0.00007  -0.00007   2.07841
   R75        2.68801   0.00006   0.00003  -0.00003   0.00000   2.68801
   R76        2.08015  -0.00003   0.00000   0.00000   0.00000   2.08014
   R77        2.07813   0.00001   0.00000   0.00007   0.00007   2.07820
    A1        2.00356   0.00009   0.00022   0.00086   0.00107   2.00464
    A2        1.90787   0.00082   0.00006   0.00100   0.00105   1.90893
    A3        1.91422   0.00038   0.00014   0.00012   0.00025   1.91447
    A4        1.89681   0.00012   0.00021   0.00098   0.00118   1.89799
    A5        1.90928  -0.00043  -0.00014  -0.00063  -0.00077   1.90851
    A6        1.82339  -0.00111  -0.00055  -0.00265  -0.00320   1.82019
    A7        1.82664  -0.00030   0.00047  -0.00242  -0.00194   1.82469
    A8        1.73496  -0.00076  -0.00080  -0.00484  -0.00566   1.72930
    A9        1.92541   0.00077   0.00011   0.00867   0.00874   1.93415
   A10        1.80375   0.00131   0.00049   0.01340   0.01391   1.81766
   A11        2.01367   0.00002   0.00142  -0.00194  -0.00050   2.01316
   A12        2.12016  -0.00109  -0.00169  -0.01241  -0.01410   2.10607
   A13        2.07364   0.00012  -0.00064   0.00042  -0.00021   2.07343
   A14        2.03780   0.00189  -0.00038   0.00316   0.00278   2.04058
   A15        1.93351   0.00000   0.00000  -0.00011  -0.00012   1.93339
   A16        2.04778  -0.00073  -0.00046  -0.00793  -0.00838   2.03940
   A17        2.03799   0.00013   0.00070   0.00167   0.00237   2.04035
   A18        2.21746  -0.00175  -0.00022  -0.00191  -0.00216   2.21530
   A19        2.05714   0.00044   0.00003  -0.00181  -0.00182   2.05533
   A20        2.00665   0.00135   0.00043   0.00427   0.00466   2.01131
   A21        2.11324  -0.00166  -0.00065  -0.00235  -0.00301   2.11023
   A22        2.07113   0.00091   0.00051   0.00113   0.00162   2.07275
   A23        2.06713   0.00063  -0.00002  -0.00132  -0.00135   2.06578
   A24        2.08186   0.00004   0.00014  -0.00098  -0.00087   2.08100
   A25        2.08374   0.00003   0.00011  -0.00109  -0.00100   2.08274
   A26        2.06761  -0.00010   0.00012  -0.00182  -0.00172   2.06590
   A27        1.90272  -0.00007   0.00118  -0.00187  -0.00069   1.90204
   A28        1.92812  -0.00147   0.00093   0.00297   0.00390   1.93202
   A29        1.90382   0.00081  -0.00119   0.00258   0.00139   1.90521
   A30        1.92764   0.00159  -0.00006  -0.00250  -0.00257   1.92506
   A31        1.86774   0.00004  -0.00012   0.00335   0.00322   1.87096
   A32        1.93253  -0.00085  -0.00076  -0.00447  -0.00522   1.92731
   A33        1.99740  -0.00079  -0.00015  -0.00095  -0.00110   1.99630
   A34        1.95584   0.00076   0.00002  -0.00014  -0.00013   1.95571
   A35        1.86064  -0.00016  -0.00011   0.00057   0.00046   1.86110
   A36        1.90793  -0.00004   0.00011  -0.00273  -0.00262   1.90531
   A37        1.85956   0.00035  -0.00009   0.00311   0.00302   1.86258
   A38        1.87546  -0.00011   0.00024   0.00055   0.00078   1.87624
   A39        2.05665  -0.00496   0.00051   0.00205   0.00257   2.05922
   A40        1.89528   0.00137  -0.00026   0.00006  -0.00020   1.89508
   A41        1.88703   0.00202   0.00038   0.00141   0.00179   1.88882
   A42        1.87231   0.00155  -0.00021   0.00187   0.00166   1.87397
   A43        1.85897   0.00070  -0.00071  -0.00700  -0.00771   1.85126
   A44        1.88777  -0.00048   0.00027   0.00157   0.00185   1.88962
   A45        2.01705  -0.00134   0.00027   0.00287   0.00314   2.02019
   A46        1.89381   0.00018  -0.00003  -0.00208  -0.00211   1.89170
   A47        1.89559   0.00062  -0.00053  -0.00196  -0.00249   1.89310
   A48        1.89381   0.00042   0.00034  -0.00021   0.00013   1.89394
   A49        1.89311   0.00032  -0.00036  -0.00023  -0.00058   1.89253
   A50        1.86480  -0.00012   0.00032   0.00159   0.00190   1.86671
   A51        1.95383  -0.00004  -0.00052  -0.00200  -0.00252   1.95131
   A52        1.93150  -0.00019  -0.00013  -0.00196  -0.00209   1.92941
   A53        1.87816   0.00001   0.00032   0.00003   0.00034   1.87850
   A54        1.91827   0.00017   0.00057   0.00330   0.00387   1.92214
   A55        1.90418   0.00003  -0.00011   0.00085   0.00073   1.90492
   A56        1.87563   0.00002  -0.00011  -0.00019  -0.00031   1.87532
   A57        1.93310  -0.00022   0.00048  -0.00093  -0.00045   1.93265
   A58        1.90581   0.00005  -0.00021   0.00030   0.00009   1.90590
   A59        1.90691   0.00009  -0.00033  -0.00035  -0.00068   1.90623
   A60        1.92713   0.00029  -0.00006  -0.00017  -0.00022   1.92691
   A61        1.89483  -0.00019   0.00011   0.00074   0.00085   1.89568
   A62        1.89555  -0.00002  -0.00001   0.00043   0.00042   1.89597
   A63        2.09723  -0.00021  -0.00033  -0.00183  -0.00216   2.09507
   A64        2.10313   0.00009   0.00013   0.00093   0.00106   2.10419
   A65        2.08272   0.00011   0.00020   0.00091   0.00110   2.08382
   A66        1.86497  -0.00003   0.00007  -0.00051  -0.00043   1.86453
   A67        1.90875   0.00000   0.00002   0.00085   0.00089   1.90963
   A68        1.92748   0.00018  -0.00017   0.00169   0.00151   1.92898
   A69        1.84336  -0.00005   0.00011  -0.00027  -0.00019   1.84318
   A70        1.96196  -0.00007   0.00003  -0.00079  -0.00075   1.96120
   A71        1.95331  -0.00004  -0.00004  -0.00101  -0.00104   1.95227
   A72        2.10223   0.00035  -0.00002  -0.00095  -0.00098   2.10125
   A73        2.12376  -0.00053   0.00004   0.00155   0.00158   2.12534
   A74        2.05347   0.00020   0.00004  -0.00012  -0.00008   2.05339
   A75        1.92927  -0.00025   0.00032  -0.00059  -0.00027   1.92900
   A76        1.92201   0.00001   0.00004   0.00028   0.00032   1.92233
   A77        1.93405   0.00001  -0.00007  -0.00052  -0.00059   1.93346
   A78        1.88881   0.00001  -0.00040  -0.00066  -0.00106   1.88775
   A79        1.89609   0.00018   0.00021   0.00128   0.00149   1.89758
   A80        1.89253   0.00004  -0.00011   0.00022   0.00012   1.89264
   A81        1.93190  -0.00001   0.00003   0.00008   0.00011   1.93200
   A82        1.91890   0.00001   0.00003   0.00024   0.00027   1.91917
   A83        1.93177   0.00001   0.00014   0.00071   0.00086   1.93262
   A84        1.89364   0.00000  -0.00005  -0.00015  -0.00020   1.89344
   A85        1.89444   0.00000  -0.00007  -0.00033  -0.00040   1.89405
   A86        1.89223  -0.00001  -0.00009  -0.00059  -0.00068   1.89155
   A87        1.84152   0.00002  -0.00001   0.00014   0.00010   1.84162
   A88        1.93111   0.00002   0.00009   0.00008   0.00018   1.93130
   A89        1.92157   0.00003  -0.00007  -0.00014  -0.00021   1.92136
   A90        1.94048  -0.00007  -0.00018  -0.00118  -0.00135   1.93913
   A91        1.94137  -0.00003  -0.00009  -0.00052  -0.00060   1.94076
   A92        1.88815   0.00002   0.00025   0.00156   0.00180   1.88995
   A93        2.08462   0.00083   0.00022   0.00151   0.00171   2.08633
   A94        1.95363   0.00029   0.00028   0.00043   0.00070   1.95433
   A95        2.24479  -0.00112  -0.00047  -0.00210  -0.00258   2.24221
   A96        1.89532   0.00004   0.00007   0.00036   0.00041   1.89573
   A97        1.86327  -0.00004   0.00008  -0.00036  -0.00027   1.86300
   A98        1.88054  -0.00004  -0.00010  -0.00034  -0.00043   1.88011
   A99        1.94850   0.00006  -0.00006   0.00029   0.00024   1.94873
   A100       1.94697   0.00001   0.00000  -0.00044  -0.00043   1.94654
   A101       1.92575  -0.00002   0.00000   0.00046   0.00046   1.92622
   A102       1.90521  -0.00001  -0.00008  -0.00030  -0.00040   1.90481
   A103       1.85652  -0.00002   0.00006  -0.00029  -0.00022   1.85629
   A104       1.86950   0.00000   0.00005   0.00011   0.00017   1.86967
   A105       1.96086   0.00000  -0.00008  -0.00035  -0.00043   1.96043
   A106       1.95265   0.00005   0.00010   0.00052   0.00062   1.95326
   A107       1.91432  -0.00002  -0.00005   0.00029   0.00024   1.91456
   A108       2.09912  -0.00009  -0.00014  -0.00058  -0.00072   2.09839
   A109       2.09014   0.00006   0.00007   0.00015   0.00022   2.09036
   A110       2.09392   0.00003   0.00007   0.00043   0.00050   2.09442
   A111       2.09934  -0.00007  -0.00011  -0.00058  -0.00069   2.09865
   A112       2.09457  -0.00004  -0.00010  -0.00070  -0.00080   2.09377
   A113       2.08927   0.00011   0.00021   0.00128   0.00149   2.09076
   A114       2.13073  -0.00016  -0.00004  -0.00006  -0.00010   2.13063
   A115       2.07245   0.00007  -0.00002  -0.00037  -0.00039   2.07206
   A116       2.07979   0.00009   0.00006   0.00041   0.00047   2.08026
   A117       2.12415   0.00000  -0.00001   0.00002   0.00001   2.12416
   A118       2.08472  -0.00015  -0.00014   0.00052   0.00038   2.08509
   A119       2.07428   0.00015   0.00014  -0.00050  -0.00036   2.07392
   A120       2.09702  -0.00003   0.00000  -0.00014  -0.00014   2.09688
   A121       2.09175  -0.00004  -0.00013  -0.00048  -0.00061   2.09114
   A122       2.09441   0.00006   0.00013   0.00062   0.00075   2.09516
   A123       2.09683   0.00002  -0.00001  -0.00001  -0.00002   2.09682
   A124       2.09082   0.00006   0.00013   0.00069   0.00082   2.09164
   A125       2.09553  -0.00007  -0.00012  -0.00068  -0.00080   2.09473
   A126       2.09595   0.00005  -0.00003   0.00014   0.00011   2.09606
   A127       2.09174  -0.00007  -0.00005  -0.00061  -0.00066   2.09109
   A128       2.09546   0.00003   0.00008   0.00048   0.00055   2.09601
   A129       2.10140  -0.00007  -0.00004   0.00004   0.00000   2.10140
   A130       2.08406   0.00003   0.00006  -0.00011  -0.00006   2.08400
   A131       2.09772   0.00003  -0.00002   0.00008   0.00006   2.09778
   A132       2.09133   0.00006   0.00007   0.00041   0.00048   2.09181
   A133       2.09524   0.00002   0.00007   0.00034   0.00041   2.09565
   A134       2.09662  -0.00008  -0.00014  -0.00075  -0.00090   2.09572
   A135       2.11056   0.00005   0.00000   0.00017   0.00017   2.11073
   A136       2.11165  -0.00002  -0.00006  -0.00024  -0.00030   2.11135
   A137       2.06061  -0.00002   0.00007   0.00000   0.00007   2.06068
    D1        2.47860   0.00010  -0.00243  -0.00625  -0.00870   2.46990
    D2       -0.59257  -0.00080  -0.00623  -0.01643  -0.02265  -0.61522
    D3       -1.60573   0.00085  -0.00197  -0.00384  -0.00583  -1.61156
    D4        1.60628  -0.00004  -0.00578  -0.01402  -0.01978   1.58650
    D5        0.43101  -0.00015  -0.00232  -0.00546  -0.00780   0.42320
    D6       -2.64017  -0.00104  -0.00613  -0.01564  -0.02175  -2.66192
    D7       -0.64734   0.00005  -0.00355   0.02256   0.01901  -0.62833
    D8        2.39947   0.00025  -0.00275   0.02865   0.02590   2.42537
    D9       -2.85923  -0.00004  -0.00383   0.02184   0.01801  -2.84122
   D10        0.18759   0.00016  -0.00303   0.02792   0.02490   0.21249
   D11        1.39587   0.00060  -0.00371   0.02237   0.01865   1.41453
   D12       -1.84049   0.00080  -0.00292   0.02845   0.02554  -1.81496
   D13        2.01542   0.00034   0.00512   0.03075   0.03588   2.05129
   D14       -2.40775   0.00141   0.00550   0.04283   0.04835  -2.35939
   D15       -0.16090   0.00006   0.00306   0.02964   0.03268  -0.12823
   D16       -1.49076  -0.00059   0.00230  -0.04151  -0.03922  -1.52998
   D17        2.98371  -0.00010   0.00287  -0.03992  -0.03704   2.94667
   D18        0.62840   0.00018   0.00360  -0.03350  -0.02992   0.59849
   D19        0.28699  -0.00021   0.00230  -0.04496  -0.04262   0.24438
   D20        2.16556  -0.00043   0.00267  -0.04565  -0.04296   2.12260
   D21       -1.82377   0.00002   0.00379  -0.04534  -0.04161  -1.86538
   D22        1.87125   0.00064  -0.00440   0.01389   0.00948   1.88073
   D23       -2.29068   0.00164  -0.00314   0.01145   0.00831  -2.28237
   D24       -0.16263   0.00017  -0.00427   0.00948   0.00522  -0.15741
   D25        2.51668   0.00008  -0.00061   0.00829   0.00770   2.52437
   D26       -1.77915   0.00001  -0.00043   0.00813   0.00769  -1.77146
   D27        0.37780   0.00008  -0.00058   0.00857   0.00799   0.38579
   D28       -0.09708   0.00017  -0.00086   0.00241   0.00156  -0.09552
   D29        3.02755  -0.00036   0.00055  -0.00640  -0.00586   3.02169
   D30        0.10149  -0.00002  -0.00172  -0.00111  -0.00283   0.09866
   D31        2.20474   0.00004  -0.00171  -0.00077  -0.00248   2.20226
   D32       -2.00988  -0.00003  -0.00171  -0.00059  -0.00230  -2.01218
   D33       -0.10337  -0.00002  -0.00069  -0.00388  -0.00457  -0.10794
   D34       -2.22292   0.00000  -0.00058  -0.00312  -0.00370  -2.22663
   D35        2.01399   0.00004  -0.00058  -0.00337  -0.00395   2.01004
   D36        1.02479  -0.00074  -0.00152   0.01828   0.01675   1.04154
   D37       -3.12669  -0.00114  -0.00164   0.02234   0.02069  -3.10600
   D38       -1.08230   0.00014  -0.00124   0.02500   0.02375  -1.05855
   D39       -2.18547   0.00011   0.00217   0.02800   0.03018  -2.15530
   D40       -0.05377  -0.00029   0.00206   0.03205   0.03412  -0.01965
   D41        1.99062   0.00099   0.00245   0.03472   0.03718   2.02780
   D42       -1.89965   0.00029   0.00245   0.01221   0.01467  -1.88498
   D43        0.23120   0.00005   0.00306   0.01232   0.01539   0.24659
   D44        2.25222   0.00033   0.00314   0.01203   0.01518   2.26740
   D45        1.30393  -0.00038  -0.00087   0.00347   0.00259   1.30652
   D46       -2.84841  -0.00062  -0.00026   0.00358   0.00330  -2.84510
   D47       -0.82738  -0.00034  -0.00018   0.00329   0.00310  -0.82428
   D48       -1.43818   0.00031  -0.00038  -0.00035  -0.00073  -1.43891
   D49        2.66007   0.00037  -0.00042   0.00427   0.00386   2.66393
   D50        0.61283   0.00018  -0.00065   0.00334   0.00270   0.61553
   D51        1.43150  -0.00008  -0.00104  -0.01118  -0.01222   1.41927
   D52       -0.75344  -0.00001  -0.00108  -0.00656  -0.00764  -0.76107
   D53       -2.80068  -0.00020  -0.00130  -0.00749  -0.00880  -2.80947
   D54        3.01460   0.00009  -0.00146  -0.01425  -0.01571   2.99890
   D55       -0.14590  -0.00047   0.00012  -0.02402  -0.02389  -0.16979
   D56        0.14432   0.00043  -0.00089  -0.00381  -0.00471   0.13961
   D57       -3.01618  -0.00013   0.00069  -0.01359  -0.01290  -3.02908
   D58        2.99245  -0.00004   0.00061  -0.00616  -0.00554   2.98691
   D59       -0.17864  -0.00011   0.00080  -0.00869  -0.00788  -0.18653
   D60        0.19010   0.00010  -0.00061   0.00696   0.00635   0.19644
   D61       -2.98100   0.00003  -0.00042   0.00443   0.00401  -2.97699
   D62        1.03818  -0.00112   0.00407  -0.00509  -0.00102   1.03716
   D63       -3.03508  -0.00075   0.00406  -0.00827  -0.00420  -3.03928
   D64       -1.01345  -0.00071   0.00435  -0.00733  -0.00299  -1.01644
   D65       -1.08337  -0.00026   0.00220  -0.00598  -0.00379  -1.08716
   D66        1.12656   0.00011   0.00219  -0.00916  -0.00697   1.11959
   D67       -3.13500   0.00015   0.00247  -0.00822  -0.00575  -3.14075
   D68        3.09494  -0.00018   0.00322  -0.00118   0.00205   3.09699
   D69       -0.97832   0.00020   0.00322  -0.00436  -0.00113  -0.97945
   D70        1.04331   0.00024   0.00350  -0.00342   0.00008   1.04340
   D71        1.05606  -0.00055  -0.00183  -0.03377  -0.03560   1.02046
   D72       -1.08732  -0.00013  -0.00168  -0.03686  -0.03854  -1.12587
   D73       -3.10555  -0.00066  -0.00155  -0.03615  -0.03771   3.13993
   D74       -3.12067  -0.00056   0.00021  -0.03581  -0.03560   3.12692
   D75        1.01913  -0.00014   0.00036  -0.03889  -0.03854   0.98059
   D76       -0.99910  -0.00067   0.00049  -0.03819  -0.03770  -1.03680
   D77       -1.05498  -0.00003  -0.00045  -0.03604  -0.03648  -1.09146
   D78        3.08481   0.00039  -0.00031  -0.03912  -0.03942   3.04539
   D79        1.06659  -0.00014  -0.00017  -0.03842  -0.03858   1.02801
   D80       -1.24730  -0.00023  -0.00197   0.00425   0.00228  -1.24502
   D81        0.89913  -0.00018  -0.00171   0.00568   0.00397   0.90310
   D82        2.94373  -0.00025  -0.00173   0.00438   0.00266   2.94639
   D83        2.80251   0.00027  -0.00187   0.00775   0.00588   2.80839
   D84       -1.33425   0.00032  -0.00161   0.00918   0.00757  -1.32668
   D85        0.71035   0.00025  -0.00162   0.00789   0.00626   0.71662
   D86        0.79105  -0.00007  -0.00195   0.00520   0.00325   0.79430
   D87        2.93748  -0.00002  -0.00168   0.00663   0.00494   2.94242
   D88       -1.30111  -0.00009  -0.00170   0.00533   0.00363  -1.29748
   D89        1.47880  -0.00062  -0.00240   0.00068  -0.00172   1.47708
   D90       -2.67855  -0.00037  -0.00230   0.00008  -0.00223  -2.68077
   D91       -0.60765  -0.00031  -0.00263   0.00056  -0.00207  -0.60971
   D92       -0.65205  -0.00025  -0.00281   0.00158  -0.00124  -0.65329
   D93        1.47379   0.00000  -0.00271   0.00097  -0.00175   1.47204
   D94       -2.73850   0.00006  -0.00304   0.00145  -0.00159  -2.74009
   D95       -2.67175  -0.00050  -0.00318  -0.00007  -0.00325  -2.67499
   D96       -0.54591  -0.00024  -0.00308  -0.00067  -0.00375  -0.54966
   D97        1.52499  -0.00019  -0.00341  -0.00019  -0.00359   1.52140
   D98       -1.20860  -0.00007  -0.00061  -0.01612  -0.01674  -1.22534
   D99        1.94923  -0.00005  -0.00068  -0.01664  -0.01732   1.93191
   D100       2.92068   0.00008  -0.00049  -0.01459  -0.01508   2.90560
   D101      -0.20467   0.00010  -0.00056  -0.01511  -0.01566  -0.22033
   D102       0.86825  -0.00005  -0.00062  -0.01677  -0.01739   0.85085
   D103      -2.25710  -0.00004  -0.00069  -0.01729  -0.01798  -2.27508
   D104      -0.96316  -0.00009  -0.00287  -0.01509  -0.01797  -0.98113
   D105      -3.04936   0.00004  -0.00260  -0.01409  -0.01669  -3.06605
   D106       1.13994  -0.00002  -0.00245  -0.01422  -0.01667   1.12328
   D107      -3.07644  -0.00021  -0.00289  -0.01474  -0.01763  -3.09407
   D108       1.12055  -0.00007  -0.00262  -0.01374  -0.01636   1.10419
   D109      -0.97333  -0.00014  -0.00246  -0.01387  -0.01633  -0.98966
   D110       1.13053  -0.00023  -0.00292  -0.01562  -0.01853   1.11199
   D111      -0.95567  -0.00010  -0.00264  -0.01461  -0.01726  -0.97293
   D112      -3.04955  -0.00017  -0.00249  -0.01474  -0.01723  -3.06678
   D113       1.10430   0.00005  -0.00118  -0.00038  -0.00156   1.10275
   D114      -3.08700   0.00006  -0.00120  -0.00036  -0.00156  -3.08856
   D115      -0.99696   0.00006  -0.00121  -0.00048  -0.00169  -0.99866
   D116      -3.04945   0.00000  -0.00076  -0.00144  -0.00220  -3.05165
   D117      -0.95757   0.00001  -0.00078  -0.00142  -0.00221  -0.95977
   D118       1.13247   0.00001  -0.00079  -0.00155  -0.00234   1.13014
   D119      -0.97367  -0.00007  -0.00066  -0.00038  -0.00103  -0.97470
   D120       1.11821  -0.00006  -0.00068  -0.00036  -0.00104   1.11717
   D121      -3.07494  -0.00006  -0.00069  -0.00048  -0.00117  -3.07611
   D122      -3.12956   0.00002   0.00017   0.00108   0.00125  -3.12831
   D123       0.01358   0.00001   0.00037   0.00228   0.00265   0.01623
   D124      -0.00402   0.00001   0.00024   0.00159   0.00183  -0.00219
   D125       3.13912   0.00000   0.00043   0.00280   0.00323  -3.14083
   D126       3.12821  -0.00002  -0.00017  -0.00082  -0.00099   3.12723
   D127      -0.01372  -0.00003  -0.00027  -0.00145  -0.00172  -0.01544
   D128       0.00273   0.00000  -0.00023  -0.00131  -0.00154   0.00119
   D129      -3.13920  -0.00001  -0.00033  -0.00194  -0.00227  -3.14147
   D130       2.02950  -0.00010  -0.00353  -0.00695  -0.01048   2.01902
   D131      -0.07099  -0.00004  -0.00336  -0.00566  -0.00903  -0.08002
   D132      -2.15726  -0.00010  -0.00369  -0.00756  -0.01125  -2.16851
   D133      -0.00180  -0.00006  -0.00365  -0.00756  -0.01121  -0.01301
   D134      -2.10230  -0.00001  -0.00348  -0.00628  -0.00975  -2.11205
   D135       2.09462  -0.00006  -0.00380  -0.00817  -0.01198   2.08265
   D136      -2.13652   0.00006  -0.00369  -0.00567  -0.00936  -2.14588
   D137       2.04617   0.00011  -0.00352  -0.00439  -0.00790   2.03827
   D138      -0.04010   0.00006  -0.00384  -0.00629  -0.01013  -0.05022
   D139      -2.06010   0.00011   0.00323   0.00589   0.00912  -2.05099
   D140       2.17346   0.00010   0.00312   0.00594   0.00906   2.18251
   D141       0.00982   0.00009   0.00316   0.00544   0.00859   0.01841
   D142      -0.05879   0.00005   0.00338   0.00556   0.00893  -0.04985
   D143      -2.10841   0.00005   0.00327   0.00560   0.00887  -2.09954
   D144       2.01113   0.00003   0.00331   0.00511   0.00841   2.01954
   D145       2.08147  -0.00009   0.00346   0.00382   0.00728   2.08875
   D146       0.03184  -0.00009   0.00335   0.00387   0.00722   0.03906
   D147      -2.13180  -0.00011   0.00339   0.00337   0.00675  -2.12504
   D148       3.06113   0.00008   0.00108   0.00392   0.00499   3.06612
   D149      -0.05778   0.00010   0.00114   0.00476   0.00589  -0.05189
   D150       0.01058  -0.00007   0.00032  -0.00202  -0.00171   0.00887
   D151      -3.10833  -0.00005   0.00038  -0.00118  -0.00081  -3.10913
   D152      -3.05890  -0.00017  -0.00142  -0.00508  -0.00651  -3.06540
   D153       0.07359   0.00004  -0.00202  -0.00055  -0.00257   0.07102
   D154      -0.00954   0.00004  -0.00065   0.00080   0.00015  -0.00939
   D155       3.12294   0.00024  -0.00125   0.00533   0.00409   3.12703
   D156       0.06187   0.00005   0.00278   0.00721   0.00999   0.07185
   D157       2.11682   0.00002   0.00276   0.00644   0.00919   2.12601
   D158      -2.00418   0.00003   0.00271   0.00695   0.00966  -1.99452
   D159       2.15621   0.00005   0.00279   0.00675   0.00953   2.16574
   D160      -2.07203   0.00002   0.00277   0.00597   0.00874  -2.06329
   D161       0.09016   0.00003   0.00272   0.00649   0.00921   0.09937
   D162      -2.02149   0.00002   0.00292   0.00757   0.01050  -2.01099
   D163       0.03346  -0.00002   0.00290   0.00680   0.00970   0.04317
   D164       2.19565  -0.00001   0.00285   0.00731   0.01017   2.20582
   D165       0.00243  -0.00001  -0.00008  -0.00066  -0.00074   0.00170
   D166      -3.13692  -0.00002  -0.00005  -0.00089  -0.00094  -3.13786
   D167      -3.14072   0.00000  -0.00028  -0.00186  -0.00214   3.14033
   D168       0.00311   0.00000  -0.00025  -0.00209  -0.00234   0.00077
   D169       0.00016  -0.00001   0.00006   0.00009   0.00015   0.00031
   D170       3.13993  -0.00001   0.00003  -0.00008  -0.00005   3.13987
   D171      -3.14109   0.00000   0.00016   0.00071   0.00088  -3.14022
   D172      -0.00133   0.00000   0.00014   0.00054   0.00068  -0.00065
   D173      -0.00363   0.00005   0.00009   0.00123   0.00133  -0.00231
   D174      -3.13687   0.00001   0.00016   0.00008   0.00024  -3.13663
   D175       3.11518   0.00003   0.00003   0.00038   0.00041   3.11559
   D176      -0.01806  -0.00001   0.00009  -0.00077  -0.00068  -0.01874
   D177       0.00162   0.00001   0.00058   0.00118   0.00176   0.00338
   D178       3.13894   0.00010   0.00024   0.00382   0.00406  -3.14018
   D179      -3.13091  -0.00019   0.00117  -0.00333  -0.00216  -3.13308
   D180       0.00641  -0.00010   0.00084  -0.00069   0.00015   0.00656
   D181       0.00049   0.00000  -0.00009  -0.00058  -0.00067  -0.00018
   D182      -3.13976   0.00000  -0.00006  -0.00038  -0.00043  -3.14019
   D183       3.13984   0.00001  -0.00012  -0.00035  -0.00047   3.13937
   D184      -0.00041   0.00000  -0.00008  -0.00015  -0.00023  -0.00064
   D185      -0.00178   0.00001   0.00010   0.00086   0.00097  -0.00082
   D186       3.13846   0.00001   0.00007   0.00066   0.00073   3.13919
   D187      -3.14154   0.00001   0.00013   0.00103   0.00116  -3.14038
   D188      -0.00130   0.00001   0.00009   0.00083   0.00093  -0.00037
   D189       3.10841  -0.00007   0.00000  -0.00169  -0.00169   3.10672
   D190      -0.00452   0.00000  -0.00018   0.00078   0.00059  -0.00393
   D191      -0.04156  -0.00003  -0.00006  -0.00054  -0.00060  -0.04216
   D192       3.12870   0.00004  -0.00025   0.00193   0.00168   3.13038
   D193      -3.10741   0.00004  -0.00033   0.00050   0.00017  -3.10724
   D194       0.00551  -0.00003  -0.00015  -0.00196  -0.00210   0.00340
   D195       0.03849  -0.00005   0.00000  -0.00216  -0.00216   0.03633
   D196      -3.13178  -0.00012   0.00019  -0.00462  -0.00443  -3.13621
         Item               Value     Threshold  Converged?
 Maximum Force            0.004963     0.000450     NO 
 RMS     Force            0.000518     0.000300     NO 
 Maximum Displacement     0.172913     0.001800     NO 
 RMS     Displacement     0.046264     0.001200     NO 
 Predicted change in Energy=-2.413162D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.343791   -1.674899   -0.522911
      2         15           0       -0.400722   -1.281528    2.590228
      3          8           0        0.121594   -1.068896    1.071673
      4          8           0        3.845873   -0.341374   -0.596832
      5          8           0        7.228237   -0.306582   -0.743325
      6          8           0       -4.195031   -2.379338   -1.402149
      7          8           0       -3.305095   -2.179919    0.801509
      8          8           0       -1.017710   -2.735984    2.597679
      9          8           0        0.994375   -1.450227    3.312498
     10          8           0        2.922555   -0.013886    1.452275
     11          8           0       -1.314100   -0.214538    2.977875
     12          7           0       -1.815954   -1.668698   -1.131007
     13          7           0        1.823659    0.718076   -0.502910
     14          7           0       -5.109834    3.921236   -0.411454
     15          6           0       -0.450938   -0.046923    0.295814
     16          6           0        0.589189    1.111425    0.132116
     17          6           0       -0.876133   -0.585615   -1.089425
     18          6           0       -1.369934   -2.845609   -1.845130
     19          6           0       -0.081240    2.294521   -0.590308
     20          6           0       -0.333070   -3.717139   -1.115532
     21          6           0        0.666509    3.564207   -0.382865
     22          6           0        5.022250   -0.849266    0.054914
     23          6           0       -3.777404   -0.073148   -0.488242
     24          6           0       -1.015047   -4.686227   -0.174247
     25          6           0        0.494270   -4.467920   -2.137926
     26          6           0        5.532867   -2.016158   -0.797346
     27          6           0        2.828875    0.120187    0.218037
     28          6           0        6.130808    0.212898    0.007869
     29          6           0        6.896838   -1.577106   -1.314052
     30          6           0        0.670398    4.177961    0.876206
     31          6           0        1.354787    4.165680   -1.442154
     32          6           0       -4.235925    0.564753   -1.653614
     33          6           0       -3.801419    0.661903    0.710825
     34          6           0        1.356167    5.375227    1.070910
     35          6           0        2.039135    5.364433   -1.244507
     36          6           0       -4.688006    1.869233   -1.645893
     37          6           0       -4.247117    1.969348    0.752432
     38          6           0        2.041423    5.970458    0.011278
     39          6           0       -4.702928    2.612494   -0.431593
     40          1           0       -1.344572    0.380532    0.845057
     41          1           0        0.858561    1.458920    1.179037
     42          1           0        0.061778   -0.902686   -1.629813
     43          1           0       -1.324300    0.292908   -1.642849
     44          1           0       -2.273549   -3.483796   -2.080671
     45          1           0       -0.930541   -2.519490   -2.833019
     46          1           0       -0.181805    2.080321   -1.687354
     47          1           0       -1.118643    2.405140   -0.172036
     48          1           0        0.352560   -3.053516   -0.514336
     49          1           0        1.852896    0.656590   -1.493764
     50          1           0        4.786079   -1.159958    1.106250
     51          1           0       -1.665600   -4.136523    0.550843
     52          1           0       -0.252588   -5.258705    0.406966
     53          1           0       -1.645195   -5.412729   -0.741818
     54          1           0        1.072813   -3.757334   -2.776114
     55          1           0        1.214811   -5.146810   -1.621026
     56          1           0       -0.160005   -5.086321   -2.798864
     57          1           0        4.830281   -2.224720   -1.642127
     58          1           0        5.615142   -2.939101   -0.174041
     59          1           0        6.522053    0.447274    1.030327
     60          1           0        5.782308    1.148650   -0.500169
     61          1           0        7.713560   -2.281687   -1.011302
     62          1           0        6.901178   -1.449957   -2.427171
     63          1           0        0.131397    3.709643    1.714326
     64          1           0        1.357836    3.691873   -2.434870
     65          1           0       -4.254071   -0.006599   -2.599920
     66          1           0       -3.459051    0.182656    1.652364
     67          1           0        1.357622    5.849516    2.063477
     68          1           0        2.579397    5.830697   -2.081522
     69          1           0       -5.043024    2.330406   -2.579137
     70          1           0       -4.248347    2.509656    1.711467
     71          1           0        2.583367    6.914702    0.166564
     72          1           0       -1.945152   -2.816731    2.347783
     73          1           0        1.776487   -1.195274    2.813654
     74          1           0       -5.236994    4.374289    0.458734
     75          1           0       -5.551997    4.303400   -1.209179
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0980666      0.0675052      0.0492848
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.0890754373 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692318540303     A.U. after   13 cycles
             Convg  =    0.4226D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000221113    0.000665820    0.000279148
      2       15          -0.000739095    0.000968108    0.000709620
      3        8           0.000331946    0.000160772   -0.001435776
      4        8           0.000434492   -0.000328384    0.000534881
      5        8          -0.000028276    0.000057809   -0.000070808
      6        8          -0.000275913   -0.000111996    0.000088373
      7        8           0.000485208   -0.000101998   -0.000312213
      8        8           0.000372848   -0.000064617   -0.000375721
      9        8           0.000039086   -0.000560462    0.000357380
     10        8          -0.000244867   -0.000061419    0.000454816
     11        8           0.000464125   -0.000303012    0.000051608
     12        7           0.000320524   -0.000289815    0.000732658
     13        7          -0.000722707   -0.001254427   -0.000210282
     14        7          -0.000330324   -0.000214340   -0.000147145
     15        6          -0.000337623    0.000129565    0.000413755
     16        6           0.000097662    0.000608295    0.000228072
     17        6          -0.000158686    0.000060478   -0.000014527
     18        6           0.000118783    0.000207141   -0.000387166
     19        6          -0.000266165   -0.000122144    0.000090690
     20        6           0.000040717    0.000080747    0.000112857
     21        6           0.000164294   -0.000001215   -0.000187328
     22        6          -0.000288679    0.000117407    0.000206090
     23        6           0.000046047   -0.000559824    0.000070857
     24        6          -0.000238214   -0.000178963    0.000111349
     25        6          -0.000106444    0.000180582   -0.000055430
     26        6           0.000025689   -0.000245639   -0.000119934
     27        6           0.000203807    0.000870170   -0.000946772
     28        6           0.000138835   -0.000040677   -0.000039214
     29        6          -0.000094577    0.000005151    0.000126489
     30        6          -0.000124687   -0.000020385   -0.000013208
     31        6           0.000068731    0.000002923    0.000154541
     32        6           0.000110433    0.000156669    0.000162472
     33        6          -0.000022182   -0.000032231   -0.000210033
     34        6           0.000069366    0.000069734   -0.000001640
     35        6           0.000006120    0.000025321    0.000020420
     36        6          -0.000076262    0.000114306    0.000047359
     37        6           0.000048814   -0.000021015   -0.000114860
     38        6           0.000014655    0.000028978   -0.000022658
     39        6           0.000069194    0.000292474    0.000058366
     40        1          -0.000063607   -0.000160156   -0.000364996
     41        1          -0.000116282   -0.000208750   -0.000291848
     42        1           0.000242318   -0.000155762   -0.000056747
     43        1           0.000290897   -0.000280994   -0.000136866
     44        1          -0.000142631    0.000005111   -0.000183453
     45        1           0.000030741    0.000038849   -0.000192755
     46        1          -0.000138763   -0.000156641   -0.000227856
     47        1           0.000097147   -0.000052785    0.000139658
     48        1          -0.000056440    0.000007905    0.000017085
     49        1           0.000186858    0.000348089    0.000289441
     50        1           0.000108835   -0.000084737   -0.000073340
     51        1          -0.000077684   -0.000113871    0.000096283
     52        1          -0.000039973    0.000050140   -0.000063723
     53        1           0.000149278   -0.000022305    0.000032191
     54        1           0.000022398    0.000025449    0.000040489
     55        1           0.000020466   -0.000056496    0.000014389
     56        1           0.000015962   -0.000049285    0.000068541
     57        1          -0.000004751    0.000134974    0.000053442
     58        1           0.000046812    0.000148695    0.000029106
     59        1          -0.000048141   -0.000050598    0.000057575
     60        1          -0.000083034    0.000014444    0.000050354
     61        1           0.000009851   -0.000033104   -0.000057493
     62        1           0.000019381   -0.000008566   -0.000084590
     63        1           0.000000489   -0.000114095   -0.000068126
     64        1          -0.000004104   -0.000039565   -0.000017830
     65        1          -0.000016261   -0.000024131    0.000038444
     66        1           0.000085688    0.000032004    0.000209455
     67        1          -0.000021382   -0.000026530   -0.000001196
     68        1           0.000022288    0.000021690   -0.000003162
     69        1           0.000011790   -0.000010857    0.000022155
     70        1           0.000042534    0.000036001    0.000002470
     71        1           0.000003936   -0.000004473    0.000021343
     72        1          -0.000380631   -0.000077091    0.000091935
     73        1           0.000161593    0.000554425    0.000095223
     74        1           0.000109477    0.000016482    0.000063665
     75        1           0.000119387    0.000006646    0.000043650
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001435776 RMS     0.000265266

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001172856 RMS     0.000228954
 Search for a local minimum.
 Step number  39 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39
 DE= -2.97D-04 DEPred=-2.41D-04 R= 1.23D+00
 SS=  1.41D+00  RLast= 2.17D-01 DXNew= 1.7026D+00 6.4972D-01
 Trust test= 1.23D+00 RLast= 2.17D-01 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00151   0.00170   0.00243   0.00304   0.00365
     Eigenvalues ---    0.00380   0.00447   0.00514   0.00635   0.00784
     Eigenvalues ---    0.00833   0.00874   0.01082   0.01266   0.01420
     Eigenvalues ---    0.01455   0.01490   0.01554   0.01564   0.01614
     Eigenvalues ---    0.01837   0.01957   0.01975   0.02117   0.02128
     Eigenvalues ---    0.02143   0.02155   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02156   0.02157   0.02157   0.02158   0.02158
     Eigenvalues ---    0.02159   0.02161   0.02171   0.02210   0.02315
     Eigenvalues ---    0.02724   0.02970   0.03309   0.03487   0.03902
     Eigenvalues ---    0.03960   0.04163   0.04253   0.04434   0.04608
     Eigenvalues ---    0.04735   0.04868   0.04905   0.05094   0.05182
     Eigenvalues ---    0.05388   0.05393   0.05433   0.05584   0.05600
     Eigenvalues ---    0.05610   0.05675   0.05721   0.05762   0.05853
     Eigenvalues ---    0.05937   0.06265   0.06552   0.06592   0.06652
     Eigenvalues ---    0.07263   0.07380   0.08521   0.08622   0.09272
     Eigenvalues ---    0.09838   0.10223   0.10525   0.11005   0.11097
     Eigenvalues ---    0.11557   0.11597   0.11740   0.11878   0.12780
     Eigenvalues ---    0.13510   0.13748   0.13828   0.14296   0.14797
     Eigenvalues ---    0.15708   0.15892   0.15940   0.15982   0.15988
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16019   0.16023
     Eigenvalues ---    0.16037   0.16053   0.16098   0.16143   0.16276
     Eigenvalues ---    0.16375   0.16751   0.17271   0.18056   0.18720
     Eigenvalues ---    0.19591   0.20647   0.20980   0.21696   0.21978
     Eigenvalues ---    0.22002   0.22003   0.22137   0.22249   0.22637
     Eigenvalues ---    0.22870   0.23011   0.23393   0.23584   0.24247
     Eigenvalues ---    0.24741   0.24934   0.24989   0.25212   0.25247
     Eigenvalues ---    0.25348   0.27538   0.28828   0.29211   0.29302
     Eigenvalues ---    0.29524   0.29738   0.30707   0.30936   0.31209
     Eigenvalues ---    0.31538   0.31879   0.33272   0.33664   0.33919
     Eigenvalues ---    0.33940   0.34053   0.34081   0.34087   0.34157
     Eigenvalues ---    0.34181   0.34201   0.34211   0.34221   0.34233
     Eigenvalues ---    0.34238   0.34305   0.34343   0.34374   0.34390
     Eigenvalues ---    0.34455   0.34539   0.34672   0.34730   0.35070
     Eigenvalues ---    0.35132   0.35161   0.35183   0.35216   0.35226
     Eigenvalues ---    0.35256   0.35264   0.35277   0.35295   0.35775
     Eigenvalues ---    0.36301   0.37079   0.39186   0.39390   0.40999
     Eigenvalues ---    0.42089   0.42133   0.42336   0.43698   0.44259
     Eigenvalues ---    0.44791   0.45114   0.45542   0.45752   0.46312
     Eigenvalues ---    0.46447   0.46466   0.46476   0.46492   0.46534
     Eigenvalues ---    0.46758   0.46967   0.47560   0.47870   0.49325
     Eigenvalues ---    0.49688   0.50748   0.51313   0.54244   0.55810
     Eigenvalues ---    0.62810   0.70792   0.75296   0.83400   0.87431
     Eigenvalues ---    0.92112   0.95493   0.96713   1.771841000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37
 RFO step:  Lambda=-4.36490848D-05.
 DIIS coeffs:      1.24720     -0.06936     -0.17784
 Iteration  1 RMS(Cart)=  0.06726859 RMS(Int)=  0.00062756
 Iteration  2 RMS(Cart)=  0.00150612 RMS(Int)=  0.00001034
 Iteration  3 RMS(Cart)=  0.00000286 RMS(Int)=  0.00001004
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001004
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66840  -0.00030   0.00011   0.00076   0.00088   2.66928
    R2        2.67957  -0.00040  -0.00006  -0.00044  -0.00049   2.67908
    R3        3.10749   0.00031   0.00103   0.00170   0.00274   3.11023
    R4        3.13651   0.00027  -0.00008  -0.00049  -0.00057   3.13593
    R5        3.06114   0.00101  -0.00006   0.00259   0.00253   3.06368
    R6        2.98563  -0.00012   0.00007  -0.00127  -0.00120   2.98443
    R7        2.98579  -0.00010   0.00007  -0.00129  -0.00121   2.98457
    R8        2.75343   0.00044  -0.00008   0.00077   0.00069   2.75412
    R9        2.65517   0.00033  -0.00048  -0.00073  -0.00121   2.65396
   R10        2.71660   0.00018  -0.00008  -0.00081  -0.00089   2.71571
   R11        2.61257  -0.00071   0.00017  -0.00095  -0.00078   2.61179
   R12        2.69808   0.00007  -0.00002  -0.00023  -0.00024   2.69784
   R13        2.70554  -0.00003  -0.00008  -0.00024  -0.00032   2.70522
   R14        1.82152  -0.00037   0.00101   0.00117   0.00218   1.82370
   R15        1.81802  -0.00030   0.00077   0.00116   0.00193   1.81995
   R16        2.35276   0.00047  -0.00008   0.00010   0.00002   2.35278
   R17        2.71099   0.00030  -0.00051  -0.00107  -0.00158   2.70941
   R18        2.73458   0.00039  -0.00035   0.00158   0.00123   2.73580
   R19        2.72664  -0.00004  -0.00021   0.00137   0.00116   2.72780
   R20        2.59636   0.00020   0.00017   0.00088   0.00106   2.59742
   R21        1.87686  -0.00028   0.00036   0.00059   0.00094   1.87780
   R22        2.59022   0.00017   0.00013   0.00107   0.00120   2.59143
   R23        1.86945   0.00004   0.00010   0.00038   0.00048   1.86993
   R24        1.86875   0.00003   0.00011   0.00040   0.00051   1.86926
   R25        2.95815   0.00060  -0.00128  -0.00002  -0.00130   2.95685
   R26        2.92137  -0.00006  -0.00061   0.00161   0.00100   2.92237
   R27        2.14046  -0.00023   0.00089   0.00015   0.00104   2.14150
   R28        2.90986   0.00034   0.00022   0.00153   0.00175   2.91162
   R29        2.14578  -0.00017   0.00030  -0.00020   0.00010   2.14588
   R30        2.13148  -0.00016   0.00025   0.00023   0.00048   2.13196
   R31        2.13709   0.00039  -0.00045   0.00015  -0.00030   2.13679
   R32        2.90733   0.00019  -0.00037  -0.00065  -0.00102   2.90632
   R33        2.13738  -0.00012   0.00034   0.00005   0.00039   2.13777
   R34        2.13409   0.00015  -0.00015  -0.00003  -0.00017   2.13392
   R35        2.81199  -0.00011   0.00026  -0.00011   0.00015   2.81214
   R36        2.12079   0.00016  -0.00086  -0.00094  -0.00180   2.11900
   R37        2.12407   0.00017  -0.00048  -0.00050  -0.00098   2.12309
   R38        2.85982  -0.00015   0.00041  -0.00031   0.00010   2.85993
   R39        2.86183   0.00000  -0.00012  -0.00034  -0.00046   2.86137
   R40        2.13122   0.00005  -0.00018  -0.00035  -0.00054   2.13069
   R41        2.64694   0.00001   0.00007  -0.00003   0.00005   2.64699
   R42        2.64399  -0.00013  -0.00014  -0.00052  -0.00066   2.64333
   R43        2.89610   0.00007  -0.00030  -0.00033  -0.00064   2.89546
   R44        2.90262   0.00005  -0.00030  -0.00019  -0.00049   2.90213
   R45        2.11920  -0.00010   0.00053   0.00031   0.00084   2.12005
   R46        2.65589  -0.00025   0.00023  -0.00010   0.00013   2.65602
   R47        2.65817  -0.00007  -0.00007  -0.00003  -0.00009   2.65807
   R48        2.11375   0.00011   0.00011  -0.00023  -0.00013   2.11362
   R49        2.11014   0.00005   0.00008   0.00027   0.00035   2.11049
   R50        2.11027   0.00009  -0.00014   0.00010  -0.00004   2.11023
   R51        2.11018  -0.00005   0.00008  -0.00003   0.00005   2.11023
   R52        2.11046  -0.00005   0.00013   0.00009   0.00022   2.11068
   R53        2.11052  -0.00004   0.00002  -0.00001   0.00001   2.11054
   R54        2.87845   0.00006   0.00006   0.00010   0.00016   2.87860
   R55        2.11344  -0.00004   0.00024   0.00020   0.00044   2.11388
   R56        2.11033   0.00015  -0.00042  -0.00032  -0.00074   2.10958
   R57        2.11567   0.00007  -0.00015  -0.00020  -0.00035   2.11533
   R58        2.11716  -0.00005   0.00016   0.00003   0.00019   2.11735
   R59        2.11711  -0.00003   0.00009  -0.00002   0.00007   2.11717
   R60        2.11718   0.00009  -0.00025  -0.00027  -0.00052   2.11666
   R61        2.63319  -0.00008   0.00012  -0.00003   0.00008   2.63328
   R62        2.08066  -0.00011   0.00006  -0.00029  -0.00023   2.08044
   R63        2.63507  -0.00006  -0.00002  -0.00022  -0.00025   2.63482
   R64        2.07869   0.00000  -0.00009  -0.00010  -0.00019   2.07850
   R65        2.60899  -0.00012   0.00004  -0.00038  -0.00034   2.60865
   R66        2.08921  -0.00005   0.00007   0.00007   0.00014   2.08935
   R67        2.61151  -0.00010   0.00005   0.00000   0.00005   2.61156
   R68        2.09869   0.00013  -0.00006   0.00035   0.00029   2.09898
   R69        2.63662  -0.00005  -0.00011  -0.00028  -0.00039   2.63624
   R70        2.07882   0.00001  -0.00005  -0.00008  -0.00013   2.07869
   R71        2.63498  -0.00005   0.00006  -0.00003   0.00003   2.63500
   R72        2.07859  -0.00002   0.00000   0.00000   0.00001   2.07860
   R73        2.69058  -0.00009  -0.00013  -0.00080  -0.00092   2.68965
   R74        2.07841   0.00000  -0.00003  -0.00012  -0.00015   2.07826
   R75        2.68801  -0.00015   0.00003  -0.00080  -0.00077   2.68723
   R76        2.08014  -0.00002   0.00000  -0.00009  -0.00010   2.08005
   R77        2.07820   0.00000   0.00001   0.00000   0.00001   2.07821
    A1        2.00464  -0.00008   0.00051   0.00051   0.00102   2.00566
    A2        1.90893  -0.00042   0.00033  -0.00297  -0.00265   1.90628
    A3        1.91447  -0.00013   0.00021  -0.00268  -0.00246   1.91201
    A4        1.89799   0.00029   0.00052   0.00017   0.00068   1.89867
    A5        1.90851  -0.00021  -0.00035   0.00269   0.00234   1.91084
    A6        1.82019   0.00064  -0.00140   0.00249   0.00109   1.82127
    A7        1.82469  -0.00052   0.00004  -0.00362  -0.00358   1.82111
    A8        1.72930   0.00115  -0.00229   0.00148  -0.00082   1.72849
    A9        1.93415  -0.00046   0.00228   0.00206   0.00430   1.93845
   A10        1.81766  -0.00010   0.00398   0.00688   0.01088   1.82854
   A11        2.01316  -0.00004   0.00145  -0.00424  -0.00278   2.01039
   A12        2.10607   0.00004  -0.00537  -0.00212  -0.00749   2.09858
   A13        2.07343  -0.00069  -0.00076   0.00310   0.00234   2.07577
   A14        2.04058  -0.00023   0.00026  -0.00235  -0.00209   2.03849
   A15        1.93339   0.00002  -0.00003  -0.00019  -0.00024   1.93315
   A16        2.03940  -0.00022  -0.00258  -0.00677  -0.00935   2.03005
   A17        2.04035   0.00037   0.00136   0.00435   0.00571   2.04607
   A18        2.21530   0.00117  -0.00078   0.00341   0.00260   2.21789
   A19        2.05533  -0.00057  -0.00041  -0.00533  -0.00577   2.04956
   A20        2.01131  -0.00060   0.00163   0.00160   0.00320   2.01451
   A21        2.11023  -0.00051  -0.00146  -0.00088  -0.00237   2.10785
   A22        2.07275   0.00017   0.00096  -0.00046   0.00047   2.07322
   A23        2.06578   0.00027  -0.00035  -0.00114  -0.00152   2.06426
   A24        2.08100  -0.00003  -0.00006  -0.00197  -0.00210   2.07890
   A25        2.08274  -0.00002  -0.00013  -0.00186  -0.00206   2.08068
   A26        2.06590  -0.00001  -0.00029  -0.00221  -0.00257   2.06333
   A27        1.90204   0.00033   0.00114  -0.00055   0.00057   1.90260
   A28        1.93202  -0.00088   0.00200   0.00575   0.00775   1.93977
   A29        1.90521   0.00032  -0.00098   0.00069  -0.00027   1.90494
   A30        1.92506   0.00091  -0.00071   0.00192   0.00118   1.92624
   A31        1.87096  -0.00026   0.00067  -0.00094  -0.00028   1.87068
   A32        1.92731  -0.00039  -0.00213  -0.00704  -0.00916   1.91815
   A33        1.99630   0.00017  -0.00044   0.00269   0.00225   1.99855
   A34        1.95571  -0.00001  -0.00001  -0.00175  -0.00176   1.95395
   A35        1.86110  -0.00022   0.00000  -0.00173  -0.00174   1.85936
   A36        1.90531  -0.00007  -0.00053   0.00030  -0.00023   1.90508
   A37        1.86258   0.00013   0.00065   0.00171   0.00237   1.86495
   A38        1.87624  -0.00002   0.00046  -0.00135  -0.00090   1.87534
   A39        2.05922  -0.00104   0.00121   0.00141   0.00261   2.06183
   A40        1.89508   0.00013  -0.00033  -0.00114  -0.00149   1.89360
   A41        1.88882   0.00027   0.00087  -0.00197  -0.00110   1.88772
   A42        1.87397   0.00031   0.00018   0.00357   0.00375   1.87771
   A43        1.85126   0.00054  -0.00269  -0.00224  -0.00493   1.84633
   A44        1.88962  -0.00018   0.00076   0.00034   0.00110   1.89072
   A45        2.02019  -0.00107   0.00108   0.00167   0.00275   2.02293
   A46        1.89170   0.00022  -0.00055  -0.00093  -0.00148   1.89022
   A47        1.89310   0.00058  -0.00120   0.00025  -0.00095   1.89215
   A48        1.89394   0.00033   0.00041  -0.00170  -0.00129   1.89265
   A49        1.89253   0.00019  -0.00054   0.00099   0.00045   1.89297
   A50        1.86671  -0.00021   0.00082  -0.00043   0.00040   1.86710
   A51        1.95131   0.00039  -0.00121   0.00034  -0.00087   1.95043
   A52        1.92941   0.00000  -0.00066  -0.00082  -0.00148   1.92793
   A53        1.87850  -0.00010   0.00043   0.00095   0.00139   1.87989
   A54        1.92214  -0.00031   0.00158  -0.00097   0.00061   1.92275
   A55        1.90492  -0.00009   0.00006   0.00014   0.00020   1.90511
   A56        1.87532   0.00011  -0.00020   0.00044   0.00024   1.87556
   A57        1.93265  -0.00006   0.00042  -0.00179  -0.00137   1.93128
   A58        1.90590   0.00003  -0.00021   0.00082   0.00061   1.90650
   A59        1.90623   0.00005  -0.00053   0.00026  -0.00028   1.90596
   A60        1.92691   0.00012  -0.00012  -0.00024  -0.00036   1.92656
   A61        1.89568  -0.00013   0.00034   0.00089   0.00123   1.89691
   A62        1.89597  -0.00001   0.00010   0.00010   0.00020   1.89617
   A63        2.09507   0.00016  -0.00090  -0.00025  -0.00115   2.09392
   A64        2.10419  -0.00009   0.00041  -0.00005   0.00036   2.10455
   A65        2.08382  -0.00006   0.00049   0.00029   0.00078   2.08460
   A66        1.86453   0.00001  -0.00003  -0.00013  -0.00015   1.86438
   A67        1.90963   0.00001   0.00025   0.00064   0.00090   1.91053
   A68        1.92898  -0.00005   0.00018  -0.00069  -0.00051   1.92847
   A69        1.84318   0.00000   0.00008   0.00004   0.00009   1.84327
   A70        1.96120   0.00002  -0.00016   0.00024   0.00009   1.96130
   A71        1.95227   0.00002  -0.00030  -0.00005  -0.00035   1.95192
   A72        2.10125  -0.00010  -0.00026  -0.00270  -0.00297   2.09829
   A73        2.12534   0.00004   0.00043   0.00235   0.00278   2.12812
   A74        2.05339   0.00005   0.00003  -0.00018  -0.00016   2.05323
   A75        1.92900  -0.00015   0.00029  -0.00087  -0.00058   1.92841
   A76        1.92233  -0.00005   0.00012   0.00064   0.00076   1.92309
   A77        1.93346   0.00009  -0.00022  -0.00024  -0.00047   1.93299
   A78        1.88775   0.00006  -0.00071   0.00058  -0.00012   1.88763
   A79        1.89758   0.00002   0.00060  -0.00037   0.00023   1.89781
   A80        1.89264   0.00002  -0.00009   0.00029   0.00020   1.89284
   A81        1.93200   0.00001   0.00006  -0.00009  -0.00003   1.93198
   A82        1.91917  -0.00002   0.00010   0.00020   0.00030   1.91946
   A83        1.93262  -0.00011   0.00037  -0.00008   0.00030   1.93292
   A84        1.89344   0.00001  -0.00011   0.00003  -0.00008   1.89336
   A85        1.89405   0.00005  -0.00017  -0.00006  -0.00023   1.89382
   A86        1.89155   0.00006  -0.00027   0.00000  -0.00027   1.89127
   A87        1.84162  -0.00001   0.00002  -0.00013  -0.00015   1.84147
   A88        1.93130   0.00003   0.00015   0.00011   0.00027   1.93157
   A89        1.92136   0.00001  -0.00013   0.00022   0.00010   1.92147
   A90        1.93913   0.00002  -0.00053  -0.00043  -0.00095   1.93818
   A91        1.94076   0.00002  -0.00025  -0.00003  -0.00027   1.94049
   A92        1.88995  -0.00006   0.00072   0.00025   0.00096   1.89091
   A93        2.08633  -0.00008   0.00066  -0.00063   0.00003   2.08636
   A94        1.95433   0.00026   0.00049   0.00127   0.00175   1.95609
   A95        2.24221  -0.00019  -0.00115  -0.00077  -0.00192   2.24029
   A96        1.89573  -0.00001   0.00018  -0.00007   0.00008   1.89582
   A97        1.86300   0.00001   0.00003  -0.00039  -0.00036   1.86264
   A98        1.88011  -0.00002  -0.00021   0.00008  -0.00012   1.87999
   A99        1.94873   0.00002  -0.00001   0.00048   0.00047   1.94921
   A100       1.94654   0.00006  -0.00010  -0.00012  -0.00022   1.94632
   A101       1.92622  -0.00006   0.00012   0.00000   0.00011   1.92633
   A102       1.90481   0.00001  -0.00018   0.00003  -0.00017   1.90464
   A103       1.85629  -0.00002   0.00002  -0.00020  -0.00017   1.85612
   A104       1.86967   0.00001   0.00010  -0.00007   0.00003   1.86970
   A105       1.96043   0.00003  -0.00020  -0.00002  -0.00021   1.96022
   A106       1.95326  -0.00001   0.00026   0.00023   0.00049   1.95376
   A107       1.91456  -0.00003   0.00001  -0.00001   0.00000   1.91457
   A108       2.09839   0.00005  -0.00034  -0.00009  -0.00043   2.09797
   A109       2.09036   0.00000   0.00013   0.00018   0.00032   2.09068
   A110       2.09442  -0.00005   0.00020  -0.00009   0.00011   2.09453
   A111       2.09865   0.00004  -0.00030  -0.00021  -0.00051   2.09814
   A112       2.09377   0.00002  -0.00031  -0.00024  -0.00055   2.09323
   A113       2.09076  -0.00006   0.00060   0.00045   0.00105   2.09181
   A114       2.13063  -0.00002  -0.00007   0.00026   0.00019   2.13082
   A115       2.07206   0.00002  -0.00011  -0.00023  -0.00034   2.07172
   A116       2.08026   0.00000   0.00018  -0.00001   0.00017   2.08043
   A117       2.12416  -0.00005   0.00000  -0.00048  -0.00049   2.12368
   A118       2.08509   0.00013  -0.00006   0.00235   0.00229   2.08738
   A119       2.07392  -0.00008   0.00007  -0.00189  -0.00183   2.07209
   A120       2.09688  -0.00001  -0.00004  -0.00019  -0.00023   2.09665
   A121       2.09114   0.00004  -0.00029  -0.00002  -0.00031   2.09084
   A122       2.09516  -0.00003   0.00033   0.00020   0.00053   2.09570
   A123       2.09682   0.00001  -0.00001   0.00007   0.00006   2.09688
   A124       2.09164  -0.00003   0.00035   0.00019   0.00054   2.09218
   A125       2.09473   0.00002  -0.00034  -0.00026  -0.00060   2.09413
   A126       2.09606   0.00002   0.00000  -0.00010  -0.00010   2.09596
   A127       2.09109   0.00001  -0.00022  -0.00012  -0.00034   2.09075
   A128       2.09601  -0.00003   0.00022   0.00022   0.00044   2.09646
   A129       2.10140   0.00001  -0.00005   0.00046   0.00041   2.10181
   A130       2.08400  -0.00002   0.00005  -0.00064  -0.00059   2.08341
   A131       2.09778   0.00002  -0.00001   0.00019   0.00018   2.09796
   A132       2.09181  -0.00002   0.00020   0.00012   0.00032   2.09212
   A133       2.09565  -0.00001   0.00018   0.00012   0.00030   2.09595
   A134       2.09572   0.00003  -0.00038  -0.00024  -0.00062   2.09511
   A135       2.11073  -0.00002   0.00004  -0.00006  -0.00002   2.11071
   A136       2.11135   0.00003  -0.00015   0.00003  -0.00011   2.11123
   A137       2.06068  -0.00002   0.00010   0.00002   0.00012   2.06080
    D1        2.46990   0.00003  -0.00485  -0.03484  -0.03970   2.43020
    D2       -0.61522  -0.00015  -0.01253  -0.02776  -0.04027  -0.65549
    D3       -1.61156  -0.00017  -0.00364  -0.03609  -0.03974  -1.65130
    D4        1.58650  -0.00034  -0.01131  -0.02901  -0.04031   1.54619
    D5        0.42320   0.00004  -0.00451  -0.03166  -0.03618   0.38702
    D6       -2.66192  -0.00013  -0.01219  -0.02458  -0.03676  -2.69867
    D7       -0.62833  -0.00004   0.00076  -0.00212  -0.00136  -0.62969
    D8        2.42537  -0.00012   0.00334  -0.00932  -0.00598   2.41939
    D9       -2.84122   0.00031   0.00020  -0.00279  -0.00258  -2.84380
   D10        0.21249   0.00023   0.00279  -0.00999  -0.00720   0.20529
   D11        1.41453  -0.00025   0.00049  -0.00549  -0.00501   1.40952
   D12       -1.81496  -0.00033   0.00307  -0.01270  -0.00963  -1.82458
   D13        2.05129  -0.00025   0.01456   0.02869   0.04325   2.09455
   D14       -2.35939  -0.00011   0.01807   0.03558   0.05366  -2.30574
   D15       -0.12823   0.00039   0.01147   0.03499   0.04645  -0.08177
   D16       -1.52998   0.00062  -0.00714  -0.01796  -0.02510  -1.55508
   D17        2.94667  -0.00042  -0.00597  -0.02065  -0.02660   2.92006
   D18        0.59849  -0.00035  -0.00340  -0.02053  -0.02393   0.57455
   D19        0.24438  -0.00006  -0.00798  -0.11577  -0.12371   0.12066
   D20        2.12260  -0.00028  -0.00765  -0.11744  -0.12507   1.99752
   D21       -1.86538  -0.00040  -0.00607  -0.11842  -0.12454  -1.98992
   D22        1.88073   0.00021  -0.00255   0.01521   0.01265   1.89337
   D23       -2.28237   0.00100  -0.00144   0.02088   0.01945  -2.26292
   D24       -0.15741   0.00016  -0.00345   0.01626   0.01282  -0.14459
   D25        2.52437   0.00001   0.00122   0.00340   0.00463   2.52900
   D26       -1.77146   0.00002   0.00142   0.00369   0.00509  -1.76637
   D27        0.38579   0.00001   0.00133   0.00360   0.00492   0.39071
   D28       -0.09552   0.00007  -0.00056  -0.00001  -0.00057  -0.09609
   D29        3.02169  -0.00025  -0.00084  -0.00484  -0.00568   3.01601
   D30        0.09866   0.00000  -0.00261   0.00431   0.00169   0.10035
   D31        2.20226   0.00002  -0.00251   0.00461   0.00210   2.20436
   D32       -2.01218  -0.00005  -0.00247   0.00444   0.00197  -2.01021
   D33       -0.10794   0.00000  -0.00189  -0.00205  -0.00394  -0.11188
   D34       -2.22663  -0.00004  -0.00156  -0.00193  -0.00349  -2.23012
   D35        2.01004   0.00000  -0.00163  -0.00179  -0.00342   2.00661
   D36        1.04154   0.00024   0.00245   0.03221   0.03465   1.07620
   D37       -3.10600   0.00001   0.00330   0.03710   0.04039  -3.06561
   D38       -1.05855   0.00002   0.00449   0.03580   0.04029  -1.01827
   D39       -2.15530   0.00040   0.00987   0.02508   0.03496  -2.12033
   D40       -0.01965   0.00018   0.01072   0.02997   0.04070   0.02104
   D41        2.02780   0.00018   0.01191   0.02868   0.04060   2.06839
   D42       -1.88498   0.00005   0.00635   0.01333   0.01969  -1.86529
   D43        0.24659  -0.00009   0.00721   0.01154   0.01875   0.26534
   D44        2.26740   0.00009   0.00724   0.01067   0.01793   2.28533
   D45        1.30652  -0.00016  -0.00032   0.01949   0.01916   1.32568
   D46       -2.84510  -0.00030   0.00053   0.01770   0.01822  -2.82688
   D47       -0.82428  -0.00012   0.00057   0.01684   0.01740  -0.80688
   D48       -1.43891   0.00005  -0.00060   0.00902   0.00842  -1.43049
   D49        2.66393   0.00001   0.00049   0.00789   0.00838   2.67231
   D50        0.61553   0.00017  -0.00005   0.01154   0.01149   0.62701
   D51        1.41927  -0.00018  -0.00418  -0.00110  -0.00528   1.41399
   D52       -0.76107  -0.00022  -0.00308  -0.00224  -0.00532  -0.76639
   D53       -2.80947  -0.00007  -0.00362   0.00141  -0.00222  -2.81169
   D54        2.99890   0.00005  -0.00551  -0.01209  -0.01759   2.98131
   D55       -0.16979  -0.00030  -0.00578  -0.01745  -0.02322  -0.19301
   D56        0.13961   0.00030  -0.00215  -0.00212  -0.00428   0.13534
   D57       -3.02908  -0.00005  -0.00242  -0.00748  -0.00990  -3.03898
   D58        2.98691  -0.00010  -0.00069  -0.01020  -0.01088   2.97603
   D59       -0.18653  -0.00010  -0.00105  -0.01063  -0.01167  -0.19820
   D60        0.19644   0.00010   0.00089   0.00936   0.01024   0.20668
   D61       -2.97699   0.00010   0.00053   0.00894   0.00945  -2.96754
   D62        1.03716  -0.00043   0.00427  -0.00037   0.00390   1.04105
   D63       -3.03928  -0.00036   0.00348  -0.00040   0.00308  -3.03620
   D64       -1.01644  -0.00035   0.00409  -0.00092   0.00317  -1.01326
   D65       -1.08716  -0.00013   0.00150  -0.00836  -0.00685  -1.09401
   D66        1.11959  -0.00006   0.00071  -0.00838  -0.00767   1.11192
   D67       -3.14075  -0.00004   0.00133  -0.00891  -0.00758   3.13486
   D68        3.09699  -0.00002   0.00409  -0.00036   0.00373   3.10072
   D69       -0.97945   0.00005   0.00330  -0.00039   0.00291  -0.97654
   D70        1.04340   0.00007   0.00391  -0.00091   0.00300   1.04640
   D71        1.02046  -0.00056  -0.01083  -0.04376  -0.05460   0.96586
   D72       -1.12587  -0.00025  -0.01140  -0.04622  -0.05764  -1.18350
   D73        3.13993  -0.00045  -0.01104  -0.04720  -0.05825   3.08168
   D74        3.12692  -0.00012  -0.00857  -0.03942  -0.04798   3.07894
   D75        0.98059   0.00019  -0.00913  -0.04189  -0.05102   0.92957
   D76       -1.03680  -0.00002  -0.00878  -0.04286  -0.05164  -1.08844
   D77       -1.09146  -0.00012  -0.00952  -0.04375  -0.05326  -1.14472
   D78        3.04539   0.00019  -0.01008  -0.04622  -0.05630   2.98910
   D79        1.02801  -0.00002  -0.00973  -0.04719  -0.05691   0.97109
   D80       -1.24502   0.00021  -0.00163   0.01106   0.00943  -1.23560
   D81        0.90310   0.00008  -0.00092   0.00944   0.00853   0.91162
   D82        2.94639   0.00015  -0.00126   0.01008   0.00881   2.95520
   D83        2.80839   0.00004  -0.00062   0.00859   0.00797   2.81636
   D84       -1.32668  -0.00009   0.00009   0.00698   0.00707  -1.31961
   D85        0.71662  -0.00001  -0.00026   0.00761   0.00736   0.72397
   D86        0.79430  -0.00007  -0.00136   0.00715   0.00578   0.80008
   D87        2.94242  -0.00020  -0.00065   0.00553   0.00488   2.94730
   D88       -1.29748  -0.00013  -0.00100   0.00616   0.00517  -1.29231
   D89        1.47708  -0.00040  -0.00309  -0.00444  -0.00754   1.46955
   D90       -2.68077  -0.00026  -0.00311  -0.00536  -0.00846  -2.68924
   D91       -0.60971  -0.00023  -0.00343  -0.00460  -0.00803  -0.61774
   D92       -0.65329  -0.00020  -0.00343  -0.00307  -0.00650  -0.65979
   D93        1.47204  -0.00006  -0.00345  -0.00398  -0.00743   1.46461
   D94       -2.74009  -0.00003  -0.00377  -0.00322  -0.00700  -2.74708
   D95       -2.67499  -0.00023  -0.00434  -0.00219  -0.00652  -2.68151
   D96       -0.54966  -0.00009  -0.00435  -0.00310  -0.00745  -0.55711
   D97        1.52140  -0.00006  -0.00467  -0.00234  -0.00701   1.51438
   D98       -1.22534   0.00000  -0.00482  -0.00539  -0.01021  -1.23555
   D99        1.93191   0.00002  -0.00504  -0.00440  -0.00944   1.92247
   D100       2.90560  -0.00005  -0.00427  -0.00387  -0.00813   2.89747
   D101      -0.22033  -0.00003  -0.00449  -0.00287  -0.00736  -0.22769
   D102       0.85085   0.00005  -0.00499  -0.00391  -0.00890   0.84195
   D103      -2.27508   0.00007  -0.00521  -0.00292  -0.00813  -2.28321
   D104      -0.98113  -0.00002  -0.00764  -0.00486  -0.01249  -0.99363
   D105      -3.06605   0.00002  -0.00702  -0.00544  -0.01246  -3.07851
   D106       1.12328  -0.00003  -0.00684  -0.00606  -0.01290   1.11037
   D107      -3.09407  -0.00011  -0.00757  -0.00454  -0.01211  -3.10619
   D108       1.10419  -0.00006  -0.00695  -0.00512  -0.01208   1.09212
   D109      -0.98966  -0.00011  -0.00678  -0.00575  -0.01252  -1.00218
   D110       1.11199  -0.00009  -0.00782  -0.00507  -0.01289   1.09910
   D111      -0.97293  -0.00005  -0.00720  -0.00565  -0.01286  -0.98578
   D112      -3.06678  -0.00009  -0.00703  -0.00627  -0.01330  -3.08009
   D113       1.10275   0.00001  -0.00169   0.00160  -0.00010   1.10265
   D114      -3.08856   0.00002  -0.00172   0.00170  -0.00002  -3.08858
   D115      -0.99866   0.00002  -0.00176   0.00178   0.00002  -0.99864
   D116      -3.05165   0.00003  -0.00138  -0.00025  -0.00164  -3.05328
   D117      -0.95977   0.00004  -0.00141  -0.00015  -0.00156  -0.96133
   D118       1.13014   0.00004  -0.00145  -0.00007  -0.00152   1.12861
   D119      -0.97470  -0.00006  -0.00099   0.00076  -0.00023  -0.97493
   D120       1.11717  -0.00005  -0.00101   0.00086  -0.00015   1.11702
   D121      -3.07611  -0.00005  -0.00105   0.00094  -0.00012  -3.07622
   D122      -3.12831   0.00000   0.00050   0.00096   0.00146  -3.12685
   D123       0.01623  -0.00003   0.00106   0.00014   0.00120   0.01744
   D124      -0.00219  -0.00001   0.00072  -0.00003   0.00069  -0.00150
   D125      -3.14083  -0.00005   0.00128  -0.00085   0.00043  -3.14040
   D126       3.12723   0.00000  -0.00043  -0.00066  -0.00108   3.12614
   D127      -0.01544   0.00000  -0.00073  -0.00076  -0.00149  -0.01693
   D128       0.00119   0.00002  -0.00063   0.00033  -0.00030   0.00089
   D129      -3.14147   0.00002  -0.00093   0.00023  -0.00071   3.14100
   D130       2.01902   0.00001  -0.00652   0.00413  -0.00239   2.01663
   D131      -0.08002  -0.00002  -0.00597   0.00466  -0.00130  -0.08133
   D132      -2.16851   0.00003  -0.00688   0.00414  -0.00274  -2.17126
   D133      -0.01301   0.00000  -0.00682   0.00344  -0.00339  -0.01640
   D134      -2.11205  -0.00003  -0.00628   0.00397  -0.00230  -2.11435
   D135       2.08265   0.00002  -0.00718   0.00345  -0.00374   2.07890
   D136      -2.14588  -0.00003  -0.00641   0.00334  -0.00307  -2.14895
   D137       2.03827  -0.00006  -0.00586   0.00387  -0.00199   2.03628
   D138      -0.05022  -0.00002  -0.00677   0.00334  -0.00343  -0.05365
   D139      -2.05099  -0.00001   0.00584  -0.00494   0.00090  -2.05008
   D140       2.18251  -0.00002   0.00570  -0.00469   0.00101   2.18352
   D141       0.01841  -0.00001   0.00563  -0.00496   0.00067   0.01909
   D142      -0.04985   0.00000   0.00596  -0.00477   0.00119  -0.04866
   D143      -2.09954  -0.00001   0.00582  -0.00452   0.00130  -2.09824
   D144       2.01954   0.00000   0.00575  -0.00479   0.00097   2.02051
   D145       2.08875   0.00003   0.00564  -0.00448   0.00116   2.08990
   D146       0.03906   0.00002   0.00551  -0.00424   0.00127   0.04033
   D147      -2.12504   0.00004   0.00543  -0.00450   0.00093  -2.12411
   D148       3.06612  -0.00001   0.00243  -0.00306  -0.00062   3.06550
   D149      -0.05189  -0.00004   0.00273  -0.00411  -0.00138  -0.05326
   D150       0.00887   0.00006  -0.00007   0.00372   0.00365   0.01252
   D151      -3.10913   0.00003   0.00022   0.00267   0.00289  -3.10624
   D152      -3.06540   0.00004  -0.00319   0.00416   0.00098  -3.06443
   D153       0.07102  -0.00004  -0.00288  -0.00005  -0.00293   0.06809
   D154      -0.00939  -0.00004  -0.00069  -0.00298  -0.00367  -0.01306
   D155       3.12703  -0.00013  -0.00038  -0.00719  -0.00757   3.11946
   D156       0.07185   0.00000   0.00556  -0.00103   0.00453   0.07638
   D157       2.12601   0.00001   0.00534  -0.00126   0.00407   2.13009
   D158      -1.99452  -0.00001   0.00540  -0.00110   0.00429  -1.99023
   D159       2.16574   0.00004   0.00546  -0.00121   0.00425   2.16999
   D160      -2.06329   0.00005   0.00524  -0.00144   0.00379  -2.05949
   D161       0.09937   0.00003   0.00530  -0.00128   0.00401   0.10338
   D162      -2.01099  -0.00001   0.00584  -0.00121   0.00464  -2.00635
   D163       0.04317   0.00000   0.00562  -0.00144   0.00419   0.04735
   D164       2.20582  -0.00002   0.00568  -0.00128   0.00441   2.21023
   D165       0.00170   0.00000  -0.00027  -0.00026  -0.00054   0.00116
   D166      -3.13786  -0.00001  -0.00029  -0.00074  -0.00103  -3.13889
   D167       3.14033   0.00003  -0.00084   0.00056  -0.00028   3.14005
   D168       0.00077   0.00002  -0.00086   0.00008  -0.00077   0.00000
   D169       0.00031  -0.00001   0.00010  -0.00035  -0.00025   0.00006
   D170       3.13987   0.00000   0.00002   0.00002   0.00004   3.13991
   D171      -3.14022  -0.00001   0.00040  -0.00024   0.00016  -3.14006
   D172      -0.00065   0.00000   0.00032   0.00012   0.00044  -0.00021
   D173      -0.00231  -0.00004   0.00043  -0.00207  -0.00164  -0.00394
   D174      -3.13663  -0.00002   0.00023  -0.00166  -0.00143  -3.13806
   D175       3.11559  -0.00001   0.00014  -0.00102  -0.00088   3.11471
   D176      -0.01874   0.00001  -0.00007  -0.00061  -0.00067  -0.01941
   D177       0.00338  -0.00001   0.00107   0.00062   0.00170   0.00508
   D178      -3.14018  -0.00003   0.00127   0.00035   0.00162  -3.13855
   D179      -3.13308   0.00007   0.00076   0.00479   0.00556  -3.12752
   D180       0.00656   0.00006   0.00097   0.00452   0.00548   0.01204
   D181      -0.00018   0.00001  -0.00027   0.00025  -0.00002  -0.00020
   D182      -3.14019   0.00000  -0.00017  -0.00043  -0.00060  -3.14080
   D183       3.13937   0.00002  -0.00025   0.00073   0.00048   3.13985
   D184      -0.00064   0.00000  -0.00015   0.00004  -0.00011  -0.00075
   D185      -0.00082   0.00000   0.00035   0.00006   0.00041  -0.00041
   D186       3.13919   0.00001   0.00025   0.00074   0.00099   3.14019
   D187      -3.14038  -0.00001   0.00043  -0.00031   0.00012  -3.14026
   D188      -0.00037   0.00000   0.00033   0.00037   0.00071   0.00034
   D189       3.10672  -0.00001  -0.00041  -0.00081  -0.00123   3.10549
   D190      -0.00393  -0.00002  -0.00006  -0.00040  -0.00046  -0.00439
   D191      -0.04216  -0.00002  -0.00022  -0.00123  -0.00144  -0.04360
   D192       3.13038  -0.00003   0.00014  -0.00082  -0.00067   3.12971
   D193      -3.10724   0.00003  -0.00033   0.00152   0.00119  -3.10604
   D194       0.00340   0.00004  -0.00068   0.00111   0.00042   0.00383
   D195       0.03633   0.00005  -0.00053   0.00180   0.00127   0.03760
   D196      -3.13621   0.00006  -0.00088   0.00138   0.00050  -3.13572
         Item               Value     Threshold  Converged?
 Maximum Force            0.001173     0.000450     NO 
 RMS     Force            0.000229     0.000300     YES
 Maximum Displacement     0.252489     0.001800     NO 
 RMS     Displacement     0.067707     0.001200     NO 
 Predicted change in Energy=-1.518573D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.320732   -1.708125   -0.563867
      2         15           0       -0.450580   -1.234163    2.579708
      3          8           0        0.100820   -1.022858    1.069845
      4          8           0        3.836807   -0.359246   -0.573102
      5          8           0        7.220023   -0.375131   -0.691089
      6          8           0       -4.142413   -2.404298   -1.477868
      7          8           0       -3.290318   -2.251101    0.745385
      8          8           0       -1.007735   -2.711879    2.589486
      9          8           0        0.931729   -1.320063    3.338817
     10          8           0        2.909459    0.015041    1.465777
     11          8           0       -1.419013   -0.203825    2.932700
     12          7           0       -1.783941   -1.652479   -1.150419
     13          7           0        1.834270    0.741833   -0.503771
     14          7           0       -5.222792    3.839860   -0.343241
     15          6           0       -0.454151   -0.002462    0.280426
     16          6           0        0.596447    1.145828    0.119320
     17          6           0       -0.881373   -0.539369   -1.105477
     18          6           0       -1.293279   -2.822736   -1.847310
     19          6           0       -0.058618    2.330834   -0.615935
     20          6           0       -0.259801   -3.672360   -1.088776
     21          6           0        0.704528    3.592867   -0.417477
     22          6           0        4.999883   -0.875418    0.094769
     23          6           0       -3.791764   -0.118493   -0.493005
     24          6           0       -0.949258   -4.645494   -0.157076
     25          6           0        0.601903   -4.417605   -2.086169
     26          6           0        5.500286   -2.060099   -0.738178
     27          6           0        2.824130    0.131730    0.229158
     28          6           0        6.124489    0.169221    0.044862
     29          6           0        6.873263   -1.645852   -1.251744
     30          6           0        0.702008    4.222812    0.833602
     31          6           0        1.412167    4.170677   -1.476721
     32          6           0       -4.242968    0.537995   -1.650970
     33          6           0       -3.861139    0.583354    0.723998
     34          6           0        1.400559    5.414031    1.020104
     35          6           0        2.109517    5.363050   -1.287009
     36          6           0       -4.726628    1.830553   -1.619767
     37          6           0       -4.339336    1.878347    0.788705
     38          6           0        2.105064    5.985926   -0.039487
     39          6           0       -4.785027    2.541053   -0.387871
     40          1           0       -1.350469    0.436724    0.817036
     41          1           0        0.861463    1.498769    1.165586
     42          1           0        0.056715   -0.816341   -1.667684
     43          1           0       -1.369620    0.331843   -1.635745
     44          1           0       -2.177493   -3.479923   -2.104253
     45          1           0       -0.834849   -2.490027   -2.824185
     46          1           0       -0.157498    2.106903   -1.710214
     47          1           0       -1.095609    2.458255   -0.202848
     48          1           0        0.401322   -2.993744   -0.477485
     49          1           0        1.870691    0.671399   -1.494291
     50          1           0        4.749824   -1.169374    1.148180
     51          1           0       -1.614806   -4.099299    0.556867
     52          1           0       -0.192269   -5.212262    0.437092
     53          1           0       -1.565346   -5.376672   -0.733962
     54          1           0        1.183562   -3.702798   -2.716812
     55          1           0        1.321231   -5.081337   -1.548073
     56          1           0       -0.027286   -5.051260   -2.756954
     57          1           0        4.800997   -2.270376   -1.585573
     58          1           0        5.566730   -2.975172   -0.102214
     59          1           0        6.511216    0.409709    1.067420
     60          1           0        5.794130    1.104065   -0.477002
     61          1           0        7.677943   -2.359300   -0.937595
     62          1           0        6.885809   -1.529375   -2.365689
     63          1           0        0.147900    3.772482    1.671571
     64          1           0        1.420103    3.682662   -2.462390
     65          1           0       -4.228058   -0.009303   -2.611529
     66          1           0       -3.533024    0.087994    1.662446
     67          1           0        1.396118    5.901673    2.006095
     68          1           0        2.665405    5.811659   -2.123444
     69          1           0       -5.073159    2.306861   -2.548497
     70          1           0       -4.374217    2.393000    1.761066
     71          1           0        2.656759    6.925672    0.108638
     72          1           0       -1.932365   -2.822132    2.336024
     73          1           0        1.727253   -1.137054    2.827776
     74          1           0       -5.387601    4.262391    0.536227
     75          1           0       -5.664118    4.228193   -1.138782
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0985914      0.0672959      0.0492283
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.5290933849 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692433618781     A.U. after   14 cycles
             Convg  =    0.5454D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000087110    0.000214156   -0.000450011
      2       15          -0.002272644   -0.001818494   -0.000317574
      3        8           0.000090674    0.000908691   -0.000825775
      4        8           0.000559039   -0.000451907    0.000320858
      5        8          -0.000180987    0.000033316   -0.000122450
      6        8          -0.000425740    0.000152300    0.000429126
      7        8           0.000340140   -0.000158873   -0.000021657
      8        8           0.001401997   -0.000120745   -0.000152255
      9        8          -0.000339690    0.000402358   -0.000252531
     10        8           0.000033488    0.000324713    0.000411505
     11        8           0.000711962    0.000219141   -0.000141272
     12        7           0.000650941    0.000569997    0.001095062
     13        7          -0.000586963   -0.000914588   -0.000215400
     14        7          -0.000291240   -0.000327860   -0.000145031
     15        6           0.000465182   -0.000359128    0.001009618
     16        6          -0.000205475    0.000068072   -0.000190311
     17        6          -0.000613257    0.000537113   -0.000095222
     18        6           0.000285558   -0.000554730   -0.000311703
     19        6          -0.000702844    0.000455024    0.000315495
     20        6           0.000038356    0.000120844    0.000342517
     21        6           0.000549710    0.000249807    0.000245154
     22        6          -0.000592059    0.000538444    0.000456341
     23        6           0.000168515   -0.000268843    0.000156322
     24        6          -0.000476263    0.000054776    0.000079799
     25        6          -0.000187326    0.000200798   -0.000284204
     26        6           0.000056436   -0.000331608   -0.000579554
     27        6           0.000553222    0.000019694   -0.000296364
     28        6           0.000103298   -0.000328961   -0.000085646
     29        6          -0.000204433    0.000211742    0.000196215
     30        6          -0.000224705   -0.000128280   -0.000127899
     31        6          -0.000011306   -0.000024733    0.000028445
     32        6          -0.000125872    0.000115258   -0.000124711
     33        6          -0.000123803    0.000306605   -0.000115188
     34        6           0.000189161    0.000205715    0.000148028
     35        6          -0.000115823   -0.000112630   -0.000047698
     36        6           0.000113534    0.000159620   -0.000328818
     37        6           0.000175991   -0.000149154    0.000025231
     38        6          -0.000082777   -0.000135708   -0.000155500
     39        6          -0.000051804   -0.000030031    0.000405479
     40        1           0.000075402   -0.000103674   -0.000000720
     41        1           0.000036903    0.000009737   -0.000259915
     42        1           0.000396978   -0.000357622    0.000217835
     43        1           0.000223193   -0.000616693   -0.000399091
     44        1          -0.000140652   -0.000104287   -0.000266862
     45        1           0.000049597    0.000186213   -0.000288067
     46        1           0.000151126   -0.000100037   -0.000762107
     47        1           0.000190001    0.000022705    0.000304881
     48        1          -0.000126185   -0.000043011    0.000045951
     49        1           0.000295395    0.000435428    0.000680629
     50        1           0.000014791   -0.000090310   -0.000295256
     51        1           0.000098906    0.000027412    0.000039269
     52        1           0.000027923   -0.000071573   -0.000127632
     53        1           0.000130102    0.000061516    0.000040933
     54        1           0.000018090    0.000035901    0.000035614
     55        1           0.000063731   -0.000125020    0.000023456
     56        1           0.000037151   -0.000053658    0.000086507
     57        1          -0.000061695    0.000197087    0.000195338
     58        1           0.000102094    0.000364570    0.000109103
     59        1          -0.000083311   -0.000062360    0.000185821
     60        1          -0.000092859    0.000032339    0.000090961
     61        1           0.000007938   -0.000035880   -0.000072544
     62        1           0.000111509   -0.000026497   -0.000248598
     63        1           0.000022803   -0.000105173   -0.000064444
     64        1          -0.000024275   -0.000096355   -0.000113551
     65        1          -0.000024011   -0.000053188    0.000052561
     66        1          -0.000291591   -0.000117026   -0.000236086
     67        1          -0.000078466   -0.000055013    0.000019168
     68        1           0.000050970    0.000050916   -0.000040787
     69        1           0.000059846   -0.000075125    0.000000924
     70        1          -0.000002640    0.000019739    0.000052983
     71        1          -0.000020253    0.000004605    0.000064713
     72        1          -0.000824477    0.000629522   -0.000098770
     73        1           0.000860505    0.000226992    0.000678405
     74        1           0.000082984    0.000059742   -0.000006410
     75        1           0.000077389    0.000076171    0.000077366
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002272644 RMS     0.000372691

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001710927 RMS     0.000285828
 Search for a local minimum.
 Step number  40 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   36   37   38   39   40
 DE= -1.15D-04 DEPred=-1.52D-04 R= 7.58D-01
 SS=  1.41D+00  RLast= 3.30D-01 DXNew= 1.7026D+00 9.9065D-01
 Trust test= 7.58D-01 RLast= 3.30D-01 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00141   0.00165   0.00249   0.00306   0.00371
     Eigenvalues ---    0.00389   0.00434   0.00502   0.00639   0.00772
     Eigenvalues ---    0.00838   0.00874   0.01078   0.01217   0.01416
     Eigenvalues ---    0.01447   0.01474   0.01554   0.01564   0.01673
     Eigenvalues ---    0.01862   0.01975   0.02048   0.02116   0.02136
     Eigenvalues ---    0.02150   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02158
     Eigenvalues ---    0.02159   0.02165   0.02168   0.02274   0.02332
     Eigenvalues ---    0.02700   0.02971   0.03320   0.03489   0.03901
     Eigenvalues ---    0.03948   0.04170   0.04243   0.04439   0.04611
     Eigenvalues ---    0.04749   0.04852   0.04912   0.05081   0.05184
     Eigenvalues ---    0.05391   0.05409   0.05432   0.05583   0.05603
     Eigenvalues ---    0.05612   0.05672   0.05726   0.05760   0.05858
     Eigenvalues ---    0.05938   0.06226   0.06549   0.06605   0.06641
     Eigenvalues ---    0.07242   0.07344   0.08524   0.08817   0.09292
     Eigenvalues ---    0.09865   0.10251   0.10515   0.11007   0.11102
     Eigenvalues ---    0.11561   0.11596   0.11771   0.11880   0.12770
     Eigenvalues ---    0.13485   0.13835   0.13902   0.14416   0.14989
     Eigenvalues ---    0.15674   0.15902   0.15952   0.15978   0.15989
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16006   0.16018   0.16025
     Eigenvalues ---    0.16037   0.16077   0.16098   0.16154   0.16306
     Eigenvalues ---    0.16690   0.16778   0.17476   0.18034   0.18329
     Eigenvalues ---    0.19645   0.20648   0.20966   0.21808   0.21983
     Eigenvalues ---    0.22002   0.22003   0.22156   0.22395   0.22667
     Eigenvalues ---    0.22915   0.23056   0.23547   0.23587   0.24236
     Eigenvalues ---    0.24736   0.24929   0.24989   0.25128   0.25225
     Eigenvalues ---    0.25874   0.28185   0.28895   0.29222   0.29291
     Eigenvalues ---    0.29528   0.29844   0.30725   0.30922   0.31195
     Eigenvalues ---    0.31558   0.31944   0.33347   0.33796   0.33939
     Eigenvalues ---    0.33958   0.34056   0.34084   0.34122   0.34167
     Eigenvalues ---    0.34188   0.34210   0.34222   0.34227   0.34238
     Eigenvalues ---    0.34258   0.34311   0.34360   0.34375   0.34390
     Eigenvalues ---    0.34527   0.34595   0.34726   0.34824   0.35074
     Eigenvalues ---    0.35159   0.35165   0.35189   0.35210   0.35247
     Eigenvalues ---    0.35256   0.35269   0.35277   0.35614   0.35854
     Eigenvalues ---    0.36440   0.37302   0.39184   0.39505   0.41101
     Eigenvalues ---    0.42082   0.42135   0.42334   0.43454   0.44148
     Eigenvalues ---    0.44970   0.45527   0.45621   0.45752   0.46304
     Eigenvalues ---    0.46452   0.46465   0.46479   0.46510   0.46563
     Eigenvalues ---    0.46803   0.47070   0.47869   0.48140   0.49300
     Eigenvalues ---    0.49729   0.51290   0.51831   0.54274   0.56472
     Eigenvalues ---    0.62787   0.70719   0.75233   0.83217   0.85163
     Eigenvalues ---    0.91625   0.94990   0.96652   1.768681000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37
 RFO step:  Lambda=-5.46499451D-05.
 DIIS coeffs:      0.80334      0.41166     -0.37419      0.15920
 Iteration  1 RMS(Cart)=  0.02912781 RMS(Int)=  0.00011178
 Iteration  2 RMS(Cart)=  0.00026513 RMS(Int)=  0.00000593
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000593
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66928  -0.00053  -0.00008   0.00012   0.00004   2.66931
    R2        2.67908  -0.00016   0.00003  -0.00008  -0.00005   2.67903
    R3        3.11023  -0.00046  -0.00033   0.00027  -0.00007   3.11016
    R4        3.13593   0.00021   0.00007  -0.00015  -0.00008   3.13585
    R5        3.06368  -0.00044  -0.00083   0.00091   0.00008   3.06375
    R6        2.98443   0.00074   0.00038   0.00033   0.00071   2.98514
    R7        2.98457  -0.00022   0.00012  -0.00047  -0.00035   2.98422
    R8        2.75412   0.00007  -0.00011   0.00022   0.00011   2.75422
    R9        2.65396   0.00016  -0.00030   0.00055   0.00025   2.65421
   R10        2.71571   0.00091   0.00034   0.00037   0.00071   2.71642
   R11        2.61179   0.00002   0.00063  -0.00079  -0.00016   2.61162
   R12        2.69784   0.00030  -0.00003   0.00043   0.00039   2.69823
   R13        2.70522   0.00018   0.00000   0.00023   0.00022   2.70544
   R14        1.82370  -0.00088  -0.00013  -0.00049  -0.00062   1.82307
   R15        1.81995  -0.00111  -0.00017  -0.00065  -0.00082   1.81913
   R16        2.35278   0.00046  -0.00005   0.00024   0.00020   2.35298
   R17        2.70941   0.00021  -0.00010   0.00053   0.00044   2.70985
   R18        2.73580   0.00020  -0.00026   0.00101   0.00075   2.73656
   R19        2.72780  -0.00055   0.00028  -0.00091  -0.00063   2.72717
   R20        2.59742   0.00008   0.00054  -0.00001   0.00053   2.59795
   R21        1.87780  -0.00064   0.00003  -0.00055  -0.00053   1.87727
   R22        2.59143   0.00015   0.00034   0.00007   0.00041   2.59184
   R23        1.86993  -0.00003   0.00002   0.00010   0.00013   1.87006
   R24        1.86926  -0.00005   0.00003   0.00010   0.00012   1.86938
   R25        2.95685   0.00003  -0.00049   0.00082   0.00033   2.95718
   R26        2.92237   0.00001  -0.00060   0.00091   0.00031   2.92268
   R27        2.14150   0.00008   0.00017  -0.00001   0.00016   2.14167
   R28        2.91162  -0.00020  -0.00049   0.00014  -0.00035   2.91127
   R29        2.14588  -0.00024   0.00010  -0.00037  -0.00027   2.14561
   R30        2.13196  -0.00051  -0.00010  -0.00073  -0.00082   2.13113
   R31        2.13679   0.00073   0.00000   0.00131   0.00130   2.13810
   R32        2.90632   0.00046   0.00003   0.00045   0.00048   2.90680
   R33        2.13777  -0.00015   0.00000   0.00005   0.00005   2.13782
   R34        2.13392   0.00018   0.00003   0.00022   0.00025   2.13417
   R35        2.81214  -0.00007   0.00005  -0.00035  -0.00030   2.81184
   R36        2.11900   0.00077   0.00016   0.00064   0.00080   2.11979
   R37        2.12309   0.00033   0.00002   0.00025   0.00027   2.12336
   R38        2.85993  -0.00002  -0.00037   0.00092   0.00055   2.86048
   R39        2.86137   0.00016  -0.00002   0.00026   0.00024   2.86161
   R40        2.13069   0.00014   0.00002   0.00013   0.00015   2.13084
   R41        2.64699   0.00001   0.00001  -0.00003  -0.00003   2.64697
   R42        2.64333   0.00028   0.00009   0.00010   0.00019   2.64352
   R43        2.89546   0.00039   0.00022   0.00036   0.00059   2.89605
   R44        2.90213   0.00026   0.00015   0.00027   0.00042   2.90255
   R45        2.12005  -0.00031  -0.00001  -0.00034  -0.00035   2.11970
   R46        2.65602   0.00002  -0.00003   0.00010   0.00007   2.65609
   R47        2.65807  -0.00017   0.00009  -0.00050  -0.00041   2.65766
   R48        2.11362   0.00005  -0.00002   0.00001  -0.00001   2.11361
   R49        2.11049  -0.00010  -0.00003  -0.00001  -0.00004   2.11045
   R50        2.11023   0.00011   0.00005   0.00021   0.00026   2.11048
   R51        2.11023  -0.00005   0.00002  -0.00008  -0.00006   2.11017
   R52        2.11068  -0.00013   0.00000  -0.00013  -0.00014   2.11055
   R53        2.11054  -0.00003   0.00001  -0.00003  -0.00001   2.11052
   R54        2.87860   0.00014  -0.00008   0.00030   0.00022   2.87883
   R55        2.11388  -0.00017  -0.00005  -0.00015  -0.00020   2.11368
   R56        2.10958   0.00037   0.00007   0.00039   0.00046   2.11005
   R57        2.11533   0.00020   0.00003   0.00022   0.00025   2.11558
   R58        2.11735  -0.00007  -0.00003  -0.00006  -0.00009   2.11726
   R59        2.11717  -0.00003  -0.00002  -0.00003  -0.00005   2.11713
   R60        2.11666   0.00026   0.00005   0.00029   0.00034   2.11700
   R61        2.63328  -0.00003  -0.00003   0.00000  -0.00003   2.63324
   R62        2.08044  -0.00009  -0.00003  -0.00016  -0.00018   2.08025
   R63        2.63482   0.00009   0.00005   0.00001   0.00006   2.63489
   R64        2.07850   0.00007   0.00004   0.00007   0.00010   2.07860
   R65        2.60865   0.00009   0.00002   0.00002   0.00004   2.60869
   R66        2.08935  -0.00007   0.00002  -0.00002   0.00001   2.08936
   R67        2.61156   0.00021  -0.00004   0.00031   0.00027   2.61183
   R68        2.09898  -0.00012  -0.00004  -0.00009  -0.00014   2.09884
   R69        2.63624   0.00016   0.00006   0.00008   0.00014   2.63638
   R70        2.07869   0.00006   0.00002   0.00005   0.00007   2.07876
   R71        2.63500   0.00000  -0.00003   0.00004   0.00001   2.63502
   R72        2.07860  -0.00001   0.00002  -0.00001   0.00001   2.07861
   R73        2.68965   0.00038   0.00016   0.00000   0.00016   2.68981
   R74        2.07826   0.00007   0.00002   0.00008   0.00010   2.07836
   R75        2.68723   0.00001   0.00012  -0.00039  -0.00026   2.68697
   R76        2.08005   0.00004   0.00002   0.00003   0.00006   2.08010
   R77        2.07821   0.00002   0.00002   0.00003   0.00004   2.07825
    A1        2.00566  -0.00036  -0.00019  -0.00045  -0.00064   2.00502
    A2        1.90628   0.00047   0.00069   0.00056   0.00125   1.90753
    A3        1.91201   0.00038   0.00040  -0.00022   0.00019   1.91220
    A4        1.89867   0.00040  -0.00009   0.00110   0.00102   1.89969
    A5        1.91084   0.00019  -0.00048   0.00108   0.00060   1.91145
    A6        1.82127  -0.00116  -0.00035  -0.00225  -0.00260   1.81868
    A7        1.82111  -0.00085  -0.00018  -0.00222  -0.00239   1.81872
    A8        1.72849   0.00137  -0.00026   0.00363   0.00339   1.73187
    A9        1.93845  -0.00022   0.00093   0.00050   0.00144   1.93988
   A10        1.82854  -0.00071   0.00036  -0.00046  -0.00010   1.82845
   A11        2.01039  -0.00016  -0.00097  -0.00181  -0.00278   2.00761
   A12        2.09858   0.00058   0.00013   0.00065   0.00079   2.09936
   A13        2.07577  -0.00131   0.00013  -0.00256  -0.00243   2.07334
   A14        2.03849   0.00095   0.00139  -0.00030   0.00109   2.03959
   A15        1.93315   0.00007   0.00002   0.00007   0.00010   1.93325
   A16        2.03005   0.00101   0.00049   0.00159   0.00208   2.03213
   A17        2.04607  -0.00018  -0.00131   0.00148   0.00017   2.04623
   A18        2.21789  -0.00093  -0.00076  -0.00129  -0.00206   2.21583
   A19        2.04956   0.00116   0.00071   0.00132   0.00203   2.05159
   A20        2.01451  -0.00022  -0.00005  -0.00061  -0.00067   2.01384
   A21        2.10785  -0.00034   0.00046  -0.00102  -0.00058   2.10727
   A22        2.07322   0.00002  -0.00025  -0.00157  -0.00185   2.07136
   A23        2.06426   0.00022   0.00003  -0.00113  -0.00113   2.06312
   A24        2.07890  -0.00005   0.00009  -0.00156  -0.00151   2.07738
   A25        2.08068  -0.00003   0.00008  -0.00149  -0.00145   2.07923
   A26        2.06333   0.00002   0.00001  -0.00133  -0.00136   2.06197
   A27        1.90260  -0.00037  -0.00143  -0.00137  -0.00279   1.89982
   A28        1.93977  -0.00054  -0.00161   0.00349   0.00188   1.94165
   A29        1.90494   0.00045   0.00154   0.00034   0.00188   1.90682
   A30        1.92624   0.00093  -0.00072   0.00112   0.00042   1.92666
   A31        1.87068  -0.00005   0.00086   0.00011   0.00097   1.87165
   A32        1.91815  -0.00040   0.00143  -0.00381  -0.00239   1.91576
   A33        1.99855  -0.00007  -0.00053   0.00076   0.00023   1.99878
   A34        1.95395   0.00028   0.00030  -0.00058  -0.00028   1.95367
   A35        1.85936  -0.00023   0.00055  -0.00164  -0.00109   1.85827
   A36        1.90508  -0.00019  -0.00063   0.00019  -0.00044   1.90464
   A37        1.86495   0.00007   0.00027   0.00063   0.00090   1.86585
   A38        1.87534   0.00013   0.00011   0.00066   0.00077   1.87611
   A39        2.06183  -0.00171  -0.00047   0.00109   0.00062   2.06245
   A40        1.89360   0.00050   0.00050  -0.00016   0.00034   1.89393
   A41        1.88772   0.00046   0.00022  -0.00046  -0.00024   1.88749
   A42        1.87771   0.00057  -0.00018   0.00098   0.00080   1.87851
   A43        1.84633   0.00059   0.00002  -0.00036  -0.00033   1.84599
   A44        1.89072  -0.00036  -0.00009  -0.00132  -0.00141   1.88931
   A45        2.02293  -0.00053  -0.00013  -0.00025  -0.00038   2.02255
   A46        1.89022   0.00016  -0.00014   0.00235   0.00222   1.89244
   A47        1.89215   0.00039   0.00018  -0.00022  -0.00005   1.89210
   A48        1.89265   0.00032  -0.00006   0.00088   0.00082   1.89347
   A49        1.89297  -0.00012   0.00014  -0.00173  -0.00159   1.89138
   A50        1.86710  -0.00020   0.00002  -0.00112  -0.00111   1.86600
   A51        1.95043   0.00057   0.00015   0.00117   0.00132   1.95176
   A52        1.92793  -0.00005  -0.00003  -0.00005  -0.00008   1.92785
   A53        1.87989  -0.00028  -0.00051  -0.00052  -0.00103   1.87886
   A54        1.92275  -0.00032   0.00015  -0.00134  -0.00119   1.92155
   A55        1.90511  -0.00007   0.00023  -0.00005   0.00018   1.90529
   A56        1.87556   0.00015   0.00000   0.00080   0.00079   1.87636
   A57        1.93128   0.00038  -0.00030   0.00178   0.00148   1.93276
   A58        1.90650  -0.00017   0.00011  -0.00076  -0.00065   1.90586
   A59        1.90596  -0.00007   0.00023  -0.00047  -0.00023   1.90573
   A60        1.92656  -0.00013   0.00008  -0.00058  -0.00051   1.92605
   A61        1.89691  -0.00011  -0.00017   0.00042   0.00025   1.89716
   A62        1.89617   0.00010   0.00006  -0.00043  -0.00037   1.89580
   A63        2.09392   0.00035   0.00009   0.00043   0.00052   2.09444
   A64        2.10455  -0.00012   0.00003  -0.00019  -0.00016   2.10439
   A65        2.08460  -0.00023  -0.00011  -0.00024  -0.00036   2.08424
   A66        1.86438   0.00002  -0.00013  -0.00012  -0.00026   1.86413
   A67        1.91053  -0.00003  -0.00001   0.00008   0.00006   1.91060
   A68        1.92847   0.00001   0.00060  -0.00077  -0.00017   1.92830
   A69        1.84327   0.00000  -0.00017   0.00007  -0.00007   1.84319
   A70        1.96130  -0.00001  -0.00021   0.00044   0.00022   1.96152
   A71        1.95192   0.00001  -0.00012   0.00031   0.00019   1.95211
   A72        2.09829   0.00001   0.00039  -0.00073  -0.00034   2.09795
   A73        2.12812  -0.00007  -0.00025   0.00074   0.00050   2.12862
   A74        2.05323   0.00007  -0.00003   0.00018   0.00015   2.05339
   A75        1.92841   0.00011  -0.00026   0.00111   0.00085   1.92927
   A76        1.92309  -0.00016  -0.00012  -0.00023  -0.00035   1.92274
   A77        1.93299   0.00012   0.00003   0.00014   0.00017   1.93317
   A78        1.88763   0.00005   0.00020   0.00006   0.00025   1.88788
   A79        1.89781  -0.00012   0.00007  -0.00079  -0.00072   1.89709
   A80        1.89284   0.00000   0.00009  -0.00032  -0.00023   1.89261
   A81        1.93198   0.00004   0.00000   0.00015   0.00014   1.93212
   A82        1.91946  -0.00005  -0.00003  -0.00018  -0.00020   1.91926
   A83        1.93292  -0.00014  -0.00002  -0.00043  -0.00045   1.93247
   A84        1.89336   0.00002   0.00002   0.00009   0.00011   1.89348
   A85        1.89382   0.00006   0.00003   0.00012   0.00015   1.89396
   A86        1.89127   0.00009   0.00000   0.00027   0.00027   1.89154
   A87        1.84147   0.00001   0.00006  -0.00004   0.00004   1.84151
   A88        1.93157   0.00001  -0.00011   0.00040   0.00028   1.93185
   A89        1.92147   0.00000   0.00001  -0.00011  -0.00011   1.92136
   A90        1.93818   0.00006   0.00008   0.00047   0.00054   1.93871
   A91        1.94049   0.00003   0.00002   0.00000   0.00001   1.94050
   A92        1.89091  -0.00010  -0.00005  -0.00068  -0.00073   1.89019
   A93        2.08636   0.00009   0.00015  -0.00050  -0.00036   2.08601
   A94        1.95609  -0.00018  -0.00047   0.00005  -0.00044   1.95565
   A95        2.24029   0.00009   0.00029   0.00045   0.00073   2.24101
   A96        1.89582  -0.00008   0.00000  -0.00015  -0.00013   1.89569
   A97        1.86264   0.00005  -0.00007   0.00014   0.00007   1.86270
   A98        1.87999   0.00002   0.00003   0.00018   0.00021   1.88019
   A99        1.94921   0.00000   0.00002  -0.00004  -0.00002   1.94919
   A100       1.94632   0.00008  -0.00005   0.00033   0.00028   1.94660
   A101       1.92633  -0.00007   0.00008  -0.00047  -0.00039   1.92594
   A102       1.90464   0.00000   0.00002  -0.00011  -0.00007   1.90457
   A103       1.85612  -0.00001  -0.00008   0.00012   0.00004   1.85617
   A104       1.86970   0.00005  -0.00002   0.00025   0.00023   1.86993
   A105       1.96022   0.00005   0.00003   0.00028   0.00031   1.96053
   A106       1.95376  -0.00007  -0.00006  -0.00030  -0.00036   1.95340
   A107       1.91457  -0.00002   0.00010  -0.00023  -0.00013   1.91443
   A108       2.09797   0.00014   0.00007   0.00017   0.00024   2.09821
   A109       2.09068  -0.00006  -0.00009  -0.00001  -0.00010   2.09058
   A110       2.09453  -0.00008   0.00001  -0.00015  -0.00014   2.09439
   A111       2.09814   0.00013   0.00006   0.00018   0.00024   2.09838
   A112       2.09323   0.00006   0.00003   0.00014   0.00017   2.09340
   A113       2.09181  -0.00020  -0.00009  -0.00032  -0.00041   2.09140
   A114       2.13082  -0.00001  -0.00001  -0.00009  -0.00011   2.13071
   A115       2.07172   0.00004   0.00000   0.00006   0.00006   2.07177
   A116       2.08043  -0.00002   0.00001   0.00003   0.00004   2.08047
   A117       2.12368   0.00004   0.00010  -0.00014  -0.00004   2.12364
   A118       2.08738  -0.00007  -0.00023   0.00032   0.00008   2.08746
   A119       2.07209   0.00003   0.00014  -0.00018  -0.00003   2.07206
   A120       2.09665   0.00005   0.00002   0.00001   0.00003   2.09668
   A121       2.09084   0.00006   0.00005   0.00014   0.00020   2.09103
   A122       2.09570  -0.00010  -0.00007  -0.00015  -0.00023   2.09547
   A123       2.09688  -0.00002  -0.00001  -0.00002  -0.00003   2.09685
   A124       2.09218  -0.00007  -0.00006  -0.00013  -0.00018   2.09199
   A125       2.09413   0.00010   0.00007   0.00015   0.00022   2.09434
   A126       2.09596  -0.00002   0.00007  -0.00008  -0.00001   2.09595
   A127       2.09075   0.00006  -0.00002   0.00019   0.00016   2.09091
   A128       2.09646  -0.00005  -0.00004  -0.00011  -0.00015   2.09630
   A129       2.10181   0.00000  -0.00004   0.00007   0.00003   2.10184
   A130       2.08341  -0.00003   0.00005  -0.00018  -0.00013   2.08328
   A131       2.09796   0.00003   0.00000   0.00011   0.00010   2.09806
   A132       2.09212  -0.00007  -0.00003  -0.00009  -0.00012   2.09201
   A133       2.09595  -0.00003  -0.00004  -0.00005  -0.00009   2.09586
   A134       2.09511   0.00010   0.00007   0.00013   0.00020   2.09531
   A135       2.11071  -0.00001   0.00004  -0.00017  -0.00013   2.11058
   A136       2.11123   0.00009   0.00002   0.00007   0.00009   2.11133
   A137       2.06080  -0.00008  -0.00008   0.00006  -0.00002   2.06078
    D1        2.43020   0.00018   0.00835  -0.01161  -0.00325   2.42695
    D2       -0.65549   0.00014   0.00925   0.00161   0.01086  -0.64464
    D3       -1.65130   0.00031   0.00852  -0.01105  -0.00252  -1.65382
    D4        1.54619   0.00028   0.00942   0.00217   0.01159   1.55778
    D5        0.38702   0.00012   0.00775  -0.01044  -0.00269   0.38433
    D6       -2.69867   0.00009   0.00865   0.00277   0.01142  -2.68725
    D7       -0.62969   0.00008   0.00789   0.00982   0.01770  -0.61199
    D8        2.41939   0.00022   0.00948   0.01234   0.02182   2.44122
    D9       -2.84380   0.00013   0.00819   0.00978   0.01797  -2.82583
   D10        0.20529   0.00027   0.00978   0.01230   0.02209   0.22737
   D11        1.40952   0.00019   0.00869   0.00918   0.01787   1.42739
   D12       -1.82458   0.00033   0.01028   0.01170   0.02199  -1.80259
   D13        2.09455   0.00004  -0.00589   0.01107   0.00518   2.09973
   D14       -2.30574  -0.00048  -0.00563   0.01119   0.00556  -2.30018
   D15       -0.08177   0.00092  -0.00515   0.01441   0.00927  -0.07250
   D16       -1.55508   0.00070  -0.00578  -0.01493  -0.02072  -1.57580
   D17        2.92006  -0.00027  -0.00558  -0.01798  -0.02356   2.89650
   D18        0.57455  -0.00028  -0.00530  -0.01696  -0.02226   0.55229
   D19        0.12066   0.00052   0.01288  -0.02904  -0.01617   0.10449
   D20        1.99752  -0.00012   0.01270  -0.03033  -0.01763   1.97989
   D21       -1.98992  -0.00057   0.01177  -0.03285  -0.02106  -2.01098
   D22        1.89337   0.00023   0.00393   0.00776   0.01171   1.90508
   D23       -2.26292   0.00079   0.00109   0.01051   0.01158  -2.25134
   D24       -0.14459   0.00025   0.00285   0.00821   0.01106  -0.13353
   D25        2.52900   0.00004   0.00135   0.00351   0.00485   2.53385
   D26       -1.76637   0.00003   0.00108   0.00357   0.00466  -1.76170
   D27        0.39071   0.00003   0.00133   0.00351   0.00484   0.39555
   D28       -0.09609  -0.00010   0.00130  -0.00396  -0.00265  -0.09874
   D29        3.01601  -0.00013  -0.00069  -0.00412  -0.00481   3.01120
   D30        0.10035  -0.00001   0.00077   0.00051   0.00128   0.10163
   D31        2.20436  -0.00001   0.00075   0.00047   0.00122   2.20558
   D32       -2.01021  -0.00006   0.00082   0.00009   0.00091  -2.00930
   D33       -0.11188   0.00001   0.00048  -0.00153  -0.00106  -0.11294
   D34       -2.23012  -0.00005   0.00047  -0.00188  -0.00141  -2.23153
   D35        2.00661  -0.00005   0.00040  -0.00180  -0.00139   2.00522
   D36        1.07620  -0.00002  -0.00170   0.01807   0.01636   1.09256
   D37       -3.06561  -0.00009  -0.00187   0.02006   0.01819  -3.04742
   D38       -1.01827   0.00001  -0.00158   0.01815   0.01657  -1.00170
   D39       -2.12033   0.00006  -0.00255   0.00513   0.00259  -2.11774
   D40        0.02104  -0.00001  -0.00271   0.00713   0.00442   0.02546
   D41        2.06839   0.00008  -0.00243   0.00522   0.00280   2.07119
   D42       -1.86529  -0.00025  -0.00316  -0.01265  -0.01582  -1.88111
   D43        0.26534  -0.00007  -0.00342  -0.00984  -0.01327   0.25206
   D44        2.28533  -0.00002  -0.00339  -0.01003  -0.01343   2.27191
   D45        1.32568  -0.00025  -0.00235  -0.00095  -0.00329   1.32239
   D46       -2.82688  -0.00007  -0.00262   0.00187  -0.00074  -2.82762
   D47       -0.80688  -0.00002  -0.00258   0.00167  -0.00090  -0.80778
   D48       -1.43049   0.00026  -0.00143   0.00820   0.00676  -1.42372
   D49        2.67231   0.00033  -0.00040   0.00781   0.00741   2.67972
   D50        0.62701   0.00016  -0.00104   0.00832   0.00729   0.63430
   D51        1.41399  -0.00005  -0.00056  -0.00622  -0.00677   1.40722
   D52       -0.76639   0.00002   0.00047  -0.00660  -0.00613  -0.77252
   D53       -2.81169  -0.00015  -0.00016  -0.00609  -0.00625  -2.81794
   D54        2.98131   0.00005   0.00154  -0.00592  -0.00438   2.97692
   D55       -0.19301   0.00001  -0.00069  -0.00612  -0.00680  -0.19982
   D56        0.13534   0.00040   0.00071   0.00850   0.00921   0.14455
   D57       -3.03898   0.00036  -0.00152   0.00830   0.00679  -3.03219
   D58        2.97603  -0.00005   0.00034  -0.00582  -0.00547   2.97056
   D59       -0.19820  -0.00010  -0.00020  -0.00707  -0.00726  -0.20546
   D60        0.20668   0.00013  -0.00005   0.00744   0.00739   0.21407
   D61       -2.96754   0.00008  -0.00058   0.00619   0.00559  -2.96195
   D62        1.04105  -0.00055  -0.00504  -0.00812  -0.01315   1.02790
   D63       -3.03620  -0.00037  -0.00555  -0.00816  -0.01371  -3.04992
   D64       -1.01326  -0.00027  -0.00559  -0.00696  -0.01255  -1.02581
   D65       -1.09401  -0.00023  -0.00165  -0.01229  -0.01394  -1.10795
   D66        1.11192  -0.00005  -0.00217  -0.01233  -0.01450   1.09742
   D67        3.13486   0.00004  -0.00221  -0.01113  -0.01333   3.12152
   D68        3.10072  -0.00024  -0.00350  -0.00838  -0.01188   3.08883
   D69       -0.97654  -0.00007  -0.00402  -0.00843  -0.01244  -0.98898
   D70        1.04640   0.00003  -0.00405  -0.00722  -0.01127   1.03512
   D71        0.96586   0.00001   0.00490  -0.01827  -0.01336   0.95250
   D72       -1.18350   0.00009   0.00472  -0.01967  -0.01494  -1.19845
   D73        3.08168  -0.00005   0.00489  -0.01843  -0.01353   3.06814
   D74        3.07894  -0.00019   0.00157  -0.01691  -0.01534   3.06360
   D75        0.92957  -0.00010   0.00139  -0.01831  -0.01692   0.91265
   D76       -1.08844  -0.00024   0.00156  -0.01707  -0.01551  -1.10395
   D77       -1.14472   0.00007   0.00308  -0.01843  -0.01535  -1.16007
   D78        2.98910   0.00016   0.00290  -0.01983  -0.01693   2.97216
   D79        0.97109   0.00001   0.00307  -0.01860  -0.01552   0.95557
   D80       -1.23560   0.00007   0.00060   0.00648   0.00708  -1.22852
   D81        0.91162   0.00002   0.00088   0.00554   0.00642   0.91804
   D82        2.95520   0.00000   0.00056   0.00617   0.00673   2.96193
   D83        2.81636   0.00009   0.00156   0.00577   0.00732   2.82368
   D84       -1.31961   0.00004   0.00184   0.00483   0.00667  -1.31294
   D85        0.72397   0.00002   0.00152   0.00546   0.00698   0.73095
   D86        0.80008   0.00003   0.00150   0.00457   0.00607   0.80615
   D87        2.94730  -0.00003   0.00178   0.00364   0.00542   2.95272
   D88       -1.29231  -0.00004   0.00146   0.00427   0.00573  -1.28658
   D89        1.46955   0.00001   0.00350  -0.00062   0.00288   1.47243
   D90       -2.68924  -0.00002   0.00348  -0.00070   0.00277  -2.68646
   D91       -0.61774  -0.00004   0.00375  -0.00194   0.00181  -0.61593
   D92       -0.65979  -0.00008   0.00381  -0.00422  -0.00041  -0.66020
   D93        1.46461  -0.00011   0.00378  -0.00430  -0.00052   1.46409
   D94       -2.74708  -0.00014   0.00406  -0.00554  -0.00148  -2.74856
   D95       -2.68151   0.00005   0.00375  -0.00244   0.00131  -2.68021
   D96       -0.55711   0.00002   0.00372  -0.00252   0.00120  -0.55591
   D97        1.51438   0.00000   0.00400  -0.00376   0.00024   1.51462
   D98       -1.23555   0.00006  -0.00098  -0.00292  -0.00390  -1.23945
   D99        1.92247   0.00006  -0.00119  -0.00291  -0.00410   1.91837
   D100       2.89747  -0.00004  -0.00115  -0.00271  -0.00387   2.89360
   D101      -0.22769  -0.00004  -0.00137  -0.00271  -0.00408  -0.23177
   D102       0.84195   0.00002  -0.00137  -0.00287  -0.00424   0.83771
   D103      -2.28321   0.00002  -0.00158  -0.00287  -0.00445  -2.28766
   D104      -0.99363  -0.00004   0.00145  -0.00333  -0.00187  -0.99550
   D105      -3.07851  -0.00007   0.00145  -0.00395  -0.00250  -3.08101
   D106       1.11037  -0.00004   0.00139  -0.00349  -0.00210   1.10828
   D107      -3.10619   0.00001   0.00146  -0.00317  -0.00170  -3.10789
   D108       1.09212  -0.00002   0.00146  -0.00379  -0.00233   1.08979
   D109      -1.00218   0.00001   0.00140  -0.00333  -0.00193  -1.00411
   D110       1.09910   0.00003   0.00145  -0.00255  -0.00110   1.09800
   D111      -0.98578   0.00000   0.00145  -0.00318  -0.00173  -0.98752
   D112      -3.08009   0.00003   0.00139  -0.00272  -0.00133  -3.08141
   D113       1.10265  -0.00014   0.00086  -0.00203  -0.00117   1.10148
   D114      -3.08858  -0.00013   0.00087  -0.00194  -0.00107  -3.08966
   D115      -0.99864  -0.00014   0.00084  -0.00199  -0.00116  -0.99980
   D116      -3.05328   0.00014   0.00060  -0.00068  -0.00008  -3.05336
   D117      -0.96133   0.00015   0.00061  -0.00059   0.00002  -0.96131
   D118       1.12861   0.00014   0.00058  -0.00064  -0.00006   1.12855
   D119      -0.97493  -0.00001   0.00048  -0.00078  -0.00030  -0.97523
   D120       1.11702   0.00000   0.00049  -0.00069  -0.00020   1.11682
   D121      -3.07622  -0.00001   0.00046  -0.00074  -0.00029  -3.07651
   D122      -3.12685  -0.00002  -0.00019  -0.00042  -0.00061  -3.12746
   D123       0.01744  -0.00005  -0.00003  -0.00100  -0.00104   0.01640
   D124      -0.00150  -0.00002   0.00002  -0.00042  -0.00040  -0.00190
   D125      -3.14040  -0.00004   0.00018  -0.00101  -0.00083  -3.14122
   D126       3.12614   0.00003   0.00017   0.00043   0.00059   3.12673
   D127      -0.01693   0.00003   0.00019   0.00050   0.00069  -0.01624
   D128       0.00089   0.00002  -0.00005   0.00042   0.00038   0.00127
   D129       3.14100   0.00003  -0.00002   0.00049   0.00048   3.14148
   D130       2.01663  -0.00002   0.00173  -0.00145   0.00028   2.01690
   D131      -0.08133  -0.00010   0.00166  -0.00221  -0.00054  -0.08187
   D132      -2.17126   0.00001   0.00179  -0.00154   0.00025  -2.17101
   D133      -0.01640   0.00001   0.00188  -0.00153   0.00036  -0.01604
   D134      -2.11435  -0.00007   0.00182  -0.00228  -0.00046  -2.11481
   D135       2.07890   0.00004   0.00194  -0.00161   0.00033   2.07924
   D136      -2.14895   0.00000   0.00226  -0.00222   0.00004  -2.14891
   D137       2.03628  -0.00008   0.00219  -0.00297  -0.00078   2.03550
   D138      -0.05365   0.00004   0.00232  -0.00230   0.00001  -0.05364
   D139      -2.05008  -0.00001  -0.00143   0.00075  -0.00068  -2.05076
   D140       2.18352  -0.00003  -0.00135   0.00069  -0.00066   2.18286
   D141       0.01909   0.00001  -0.00142   0.00108  -0.00034   0.01874
   D142      -0.04866   0.00000  -0.00167   0.00069  -0.00098  -0.04964
   D143      -2.09824  -0.00001  -0.00160   0.00063  -0.00097  -2.09920
   D144       2.02051   0.00002  -0.00167   0.00102  -0.00065   2.01986
   D145       2.08990  -0.00001  -0.00211   0.00146  -0.00064   2.08926
   D146       0.04033  -0.00002  -0.00203   0.00140  -0.00063   0.03970
   D147      -2.12411   0.00001  -0.00210   0.00179  -0.00031  -2.12442
   D148       3.06550   0.00004   0.00012   0.00157   0.00169   3.06719
   D149      -0.05326   0.00007   0.00040   0.00189   0.00229  -0.05097
   D150       0.01252  -0.00009  -0.00140  -0.00088  -0.00227   0.01025
   D151      -3.10624  -0.00006  -0.00112  -0.00055  -0.00167  -3.10791
   D152      -3.06443  -0.00005  -0.00017  -0.00122  -0.00140  -3.06582
   D153       0.06809   0.00011   0.00203  -0.00192   0.00012   0.06821
   D154      -0.01306   0.00009   0.00140   0.00119   0.00260  -0.01046
   D155       3.11946   0.00024   0.00361   0.00050   0.00411   3.12357
   D156       0.07638  -0.00001  -0.00151   0.00189   0.00038   0.07676
   D157       2.13009   0.00001  -0.00157   0.00215   0.00058   2.13067
   D158      -1.99023  -0.00003  -0.00146   0.00183   0.00036  -1.98986
   D159       2.16999   0.00004  -0.00156   0.00259   0.00104   2.17102
   D160      -2.05949   0.00006  -0.00162   0.00285   0.00123  -2.05826
   D161       0.10338   0.00002  -0.00151   0.00253   0.00102   0.10440
   D162      -2.00635  -0.00003  -0.00156   0.00205   0.00048  -2.00587
   D163       0.04735   0.00000  -0.00162   0.00230   0.00068   0.04803
   D164       2.21023  -0.00004  -0.00151   0.00198   0.00047   2.21069
   D165       0.00116   0.00001   0.00003   0.00014   0.00017   0.00133
   D166      -3.13889   0.00001   0.00005   0.00011   0.00017  -3.13873
   D167       3.14005   0.00003  -0.00013   0.00072   0.00059   3.14065
   D168       0.00000   0.00003  -0.00010   0.00070   0.00059   0.00059
   D169       0.00006   0.00000   0.00002  -0.00014  -0.00011  -0.00006
   D170       3.13991   0.00000  -0.00005  -0.00010  -0.00015   3.13976
   D171      -3.14006  -0.00001  -0.00001  -0.00021  -0.00021  -3.14027
   D172      -0.00021  -0.00001  -0.00008  -0.00017  -0.00025  -0.00046
   D173      -0.00394   0.00006   0.00051   0.00068   0.00119  -0.00275
   D174      -3.13806   0.00003   0.00018   0.00029   0.00047  -3.13759
   D175       3.11471   0.00003   0.00023   0.00035   0.00058   3.11529
   D176      -0.01941   0.00000  -0.00011  -0.00003  -0.00014  -0.01955
   D177       0.00508  -0.00006  -0.00053  -0.00131  -0.00184   0.00323
   D178      -3.13855   0.00002   0.00031  -0.00073  -0.00042  -3.13897
   D179      -3.12752  -0.00021  -0.00272  -0.00062  -0.00334  -3.13086
   D180       0.01204  -0.00013  -0.00188  -0.00004  -0.00192   0.01012
   D181      -0.00020   0.00001  -0.00005   0.00015   0.00010  -0.00010
   D182      -3.14080   0.00001   0.00008   0.00004   0.00012  -3.14068
   D183       3.13985   0.00000  -0.00008   0.00018   0.00010   3.13995
   D184      -0.00075   0.00000   0.00005   0.00007   0.00012  -0.00062
   D185      -0.00041  -0.00001   0.00002  -0.00015  -0.00012  -0.00053
   D186       3.14019  -0.00001  -0.00011  -0.00004  -0.00015   3.14004
   D187      -3.14026  -0.00001   0.00010  -0.00018  -0.00009  -3.14034
   D188       0.00034  -0.00001  -0.00003  -0.00007  -0.00011   0.00023
   D189       3.10549  -0.00007  -0.00012  -0.00196  -0.00208   3.10341
   D190      -0.00439  -0.00002   0.00040  -0.00074  -0.00034  -0.00472
   D191      -0.04360  -0.00004   0.00022  -0.00157  -0.00135  -0.04495
   D192       3.12971   0.00001   0.00074  -0.00035   0.00039   3.13010
   D193      -3.10604   0.00007   0.00013   0.00228   0.00241  -3.10364
   D194       0.00383   0.00002  -0.00039   0.00105   0.00066   0.00449
   D195       0.03760  -0.00001  -0.00072   0.00169   0.00097   0.03857
   D196      -3.13572  -0.00006  -0.00124   0.00046  -0.00078  -3.13649
         Item               Value     Threshold  Converged?
 Maximum Force            0.001711     0.000450     NO 
 RMS     Force            0.000286     0.000300     YES
 Maximum Displacement     0.125065     0.001800     NO 
 RMS     Displacement     0.029190     0.001200     NO 
 Predicted change in Energy=-7.246899D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.319600   -1.718950   -0.556488
      2         15           0       -0.443729   -1.247296    2.572850
      3          8           0        0.107574   -1.018151    1.065513
      4          8           0        3.830444   -0.357234   -0.559569
      5          8           0        7.214711   -0.370562   -0.673449
      6          8           0       -4.137185   -2.419297   -1.471005
      7          8           0       -3.283077   -2.265887    0.750930
      8          8           0       -0.981409   -2.732631    2.567331
      9          8           0        0.935474   -1.321455    3.338427
     10          8           0        2.902110    0.020819    1.477917
     11          8           0       -1.429961   -0.235869    2.931443
     12          7           0       -1.784395   -1.645689   -1.145156
     13          7           0        1.832385    0.751813   -0.493959
     14          7           0       -5.255424    3.816819   -0.317220
     15          6           0       -0.456616    0.005894    0.287200
     16          6           0        0.593129    1.155175    0.125910
     17          6           0       -0.896063   -0.520942   -1.098930
     18          6           0       -1.285408   -2.801892   -1.860187
     19          6           0       -0.062139    2.337296   -0.613409
     20          6           0       -0.228280   -3.642191   -1.123659
     21          6           0        0.702769    3.599717   -0.425675
     22          6           0        4.993645   -0.873554    0.108777
     23          6           0       -3.802724   -0.133220   -0.480796
     24          6           0       -0.887782   -4.638182   -0.193955
     25          6           0        0.633144   -4.361265   -2.140505
     26          6           0        5.495882   -2.056479   -0.726131
     27          6           0        2.818218    0.137087    0.241056
     28          6           0        6.117578    0.172263    0.061650
     29          6           0        6.869236   -1.640282   -1.237458
     30          6           0        0.702176    4.240394    0.819930
     31          6           0        1.410866    4.167599   -1.490102
     32          6           0       -4.280731    0.516052   -1.632104
     33          6           0       -3.851153    0.573066    0.734399
     34          6           0        1.403175    5.431719    0.996158
     35          6           0        2.110719    5.360161   -1.310834
     36          6           0       -4.772972    1.805257   -1.595780
     37          6           0       -4.337674    1.864844    0.804156
     38          6           0        2.108315    5.993436   -0.068543
     39          6           0       -4.811484    2.520010   -0.365465
     40          1           0       -1.349743    0.440924    0.832626
     41          1           0        0.856910    1.510540    1.171515
     42          1           0        0.036852   -0.777383   -1.678345
     43          1           0       -1.403666    0.350291   -1.612187
     44          1           0       -2.161681   -3.470626   -2.114653
     45          1           0       -0.843567   -2.452554   -2.839051
     46          1           0       -0.164696    2.107702   -1.706608
     47          1           0       -1.097503    2.467901   -0.196861
     48          1           0        0.429268   -2.958804   -0.513684
     49          1           0        1.867360    0.674570   -1.483744
     50          1           0        4.742661   -1.169469    1.161224
     51          1           0       -1.552298   -4.112816    0.536384
     52          1           0       -0.112527   -5.199235    0.381752
     53          1           0       -1.500019   -5.372874   -0.770739
     54          1           0        1.193643   -3.629616   -2.770936
     55          1           0        1.371024   -5.017768   -1.619067
     56          1           0        0.005953   -4.998644   -2.809616
     57          1           0        4.797465   -2.266328   -1.574214
     58          1           0        5.562276   -2.972891   -0.091662
     59          1           0        6.502656    0.411953    1.085163
     60          1           0        5.787348    1.107616   -0.459283
     61          1           0        7.674185   -2.353919   -0.924517
     62          1           0        6.882409   -1.521336   -2.351315
     63          1           0        0.147242    3.798602    1.661760
     64          1           0        1.417268    3.671746   -2.471923
     65          1           0       -4.280837   -0.034589   -2.590871
     66          1           0       -3.497855    0.084717    1.667278
     67          1           0        1.400336    5.927733    1.978012
     68          1           0        2.666900    5.800481   -2.151476
     69          1           0       -5.141125    2.275983   -2.519082
     70          1           0       -4.355808    2.383072    1.775108
     71          1           0        2.662015    6.933247    0.071633
     72          1           0       -1.908180   -2.852976    2.327929
     73          1           0        1.732095   -1.138409    2.829927
     74          1           0       -5.409655    4.239038    0.564390
     75          1           0       -5.719529    4.196533   -1.103992
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0987609      0.0672264      0.0492234
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.7765185607 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692533529260     A.U. after   12 cycles
             Convg  =    0.8448D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000083053    0.000253620   -0.000048626
      2       15          -0.001732846   -0.001134196   -0.000155036
      3        8           0.000293587    0.000803865   -0.000486974
      4        8           0.000350521   -0.000236583    0.000241697
      5        8          -0.000017836    0.000046412   -0.000027243
      6        8          -0.000497229    0.000186391    0.000270918
      7        8           0.000391889   -0.000003644   -0.000466671
      8        8           0.000887112   -0.000030345   -0.000015763
      9        8          -0.000084159    0.000384482   -0.000183222
     10        8          -0.000033099    0.000184919    0.000107279
     11        8           0.000411772   -0.000025220   -0.000118598
     12        7           0.000549389    0.000870388    0.000515822
     13        7          -0.000874391   -0.000746336   -0.000252840
     14        7          -0.000272391   -0.000423512   -0.000105694
     15        6           0.000227984   -0.000295583    0.000696336
     16        6           0.000110816   -0.000150625   -0.000033116
     17        6          -0.000328624    0.000353195   -0.000091777
     18        6           0.000039815   -0.000571623   -0.000021756
     19        6          -0.000468301    0.000309316    0.000200954
     20        6           0.000207244    0.000165495    0.000448304
     21        6           0.000343542    0.000149213    0.000226715
     22        6          -0.000446703    0.000320404    0.000236296
     23        6           0.000101697   -0.000468710    0.000059629
     24        6          -0.000341126   -0.000198266   -0.000083802
     25        6          -0.000125252    0.000203087   -0.000214141
     26        6          -0.000037925   -0.000325134   -0.000322183
     27        6           0.000246947    0.000136432   -0.000290776
     28        6           0.000110646   -0.000103474   -0.000125145
     29        6          -0.000069649    0.000057325    0.000232158
     30        6          -0.000189122   -0.000113688   -0.000125969
     31        6          -0.000006694   -0.000017499    0.000023793
     32        6           0.000039604    0.000095031   -0.000054238
     33        6           0.000022309    0.000125182   -0.000066067
     34        6           0.000139644    0.000143755    0.000093326
     35        6          -0.000080524   -0.000075014   -0.000008937
     36        6           0.000050732    0.000110757   -0.000241739
     37        6           0.000047838   -0.000171590   -0.000028056
     38        6          -0.000052600   -0.000084191   -0.000110959
     39        6          -0.000015757    0.000193781    0.000256584
     40        1          -0.000161575   -0.000022785   -0.000005760
     41        1           0.000150634    0.000011784   -0.000119799
     42        1           0.000221642   -0.000258249    0.000098111
     43        1           0.000114733   -0.000327845   -0.000265023
     44        1          -0.000211171   -0.000203788    0.000032498
     45        1           0.000103171    0.000096426   -0.000281520
     46        1           0.000134445   -0.000022843   -0.000511946
     47        1           0.000167604    0.000007596    0.000194241
     48        1          -0.000033476   -0.000002690    0.000110614
     49        1           0.000285349    0.000415703    0.000301311
     50        1           0.000053183   -0.000098277   -0.000238184
     51        1           0.000034826   -0.000074166   -0.000034204
     52        1           0.000021163   -0.000083894   -0.000102129
     53        1           0.000052199    0.000000876    0.000020948
     54        1           0.000006905    0.000034348    0.000025505
     55        1           0.000041095   -0.000084005    0.000001437
     56        1           0.000016336   -0.000031555    0.000052566
     57        1          -0.000049997    0.000123168    0.000149471
     58        1           0.000067966    0.000218850    0.000075802
     59        1          -0.000043233   -0.000027920    0.000092864
     60        1          -0.000063309    0.000048603    0.000055894
     61        1           0.000017418   -0.000046024   -0.000042758
     62        1           0.000066998   -0.000020910   -0.000135686
     63        1           0.000016659   -0.000056974   -0.000035124
     64        1          -0.000022087   -0.000071520   -0.000072634
     65        1          -0.000007391   -0.000028620    0.000033756
     66        1          -0.000005262   -0.000020749    0.000106366
     67        1          -0.000055099   -0.000036412   -0.000001339
     68        1           0.000044239    0.000039293   -0.000023895
     69        1           0.000043584   -0.000037796    0.000014694
     70        1           0.000045941    0.000036493    0.000050084
     71        1          -0.000003504    0.000015845    0.000049925
     72        1          -0.000661001    0.000300485   -0.000174804
     73        1           0.000603047    0.000235781    0.000550241
     74        1           0.000089140    0.000024564    0.000039825
     75        1           0.000103021    0.000029388    0.000058172
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001732846 RMS     0.000276216

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001378465 RMS     0.000207350
 Search for a local minimum.
 Step number  41 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   38   39   40   41
 DE= -9.99D-05 DEPred=-7.25D-05 R= 1.38D+00
 SS=  1.41D+00  RLast= 1.12D-01 DXNew= 1.7026D+00 3.3569D-01
 Trust test= 1.38D+00 RLast= 1.12D-01 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00123   0.00169   0.00247   0.00290   0.00371
     Eigenvalues ---    0.00382   0.00424   0.00523   0.00615   0.00794
     Eigenvalues ---    0.00837   0.00875   0.00977   0.01220   0.01426
     Eigenvalues ---    0.01452   0.01484   0.01554   0.01567   0.01676
     Eigenvalues ---    0.01874   0.01976   0.02045   0.02118   0.02125
     Eigenvalues ---    0.02144   0.02153   0.02155   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02157   0.02158
     Eigenvalues ---    0.02159   0.02160   0.02168   0.02218   0.02401
     Eigenvalues ---    0.02636   0.02969   0.03405   0.03494   0.03853
     Eigenvalues ---    0.04029   0.04167   0.04225   0.04446   0.04603
     Eigenvalues ---    0.04748   0.04885   0.04973   0.05108   0.05183
     Eigenvalues ---    0.05387   0.05405   0.05451   0.05585   0.05605
     Eigenvalues ---    0.05624   0.05674   0.05723   0.05758   0.05861
     Eigenvalues ---    0.05937   0.06148   0.06550   0.06594   0.06637
     Eigenvalues ---    0.07230   0.07280   0.08521   0.08738   0.09286
     Eigenvalues ---    0.09873   0.10239   0.10526   0.11010   0.11097
     Eigenvalues ---    0.11561   0.11627   0.11764   0.11887   0.12772
     Eigenvalues ---    0.13525   0.13832   0.13896   0.14128   0.14969
     Eigenvalues ---    0.15637   0.15790   0.15929   0.15971   0.15987
     Eigenvalues ---    0.15994   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16011   0.16019
     Eigenvalues ---    0.16036   0.16042   0.16088   0.16103   0.16378
     Eigenvalues ---    0.16444   0.16770   0.17374   0.18022   0.18478
     Eigenvalues ---    0.19566   0.20493   0.20646   0.21434   0.21951
     Eigenvalues ---    0.21994   0.22003   0.22005   0.22191   0.22653
     Eigenvalues ---    0.22917   0.23121   0.23480   0.23573   0.24213
     Eigenvalues ---    0.24778   0.24943   0.24984   0.25133   0.25214
     Eigenvalues ---    0.25888   0.27435   0.28746   0.29194   0.29226
     Eigenvalues ---    0.29550   0.29910   0.30314   0.30932   0.31430
     Eigenvalues ---    0.31716   0.32100   0.33387   0.33879   0.33938
     Eigenvalues ---    0.34026   0.34050   0.34088   0.34145   0.34176
     Eigenvalues ---    0.34183   0.34211   0.34222   0.34229   0.34237
     Eigenvalues ---    0.34280   0.34294   0.34326   0.34374   0.34394
     Eigenvalues ---    0.34529   0.34627   0.34730   0.34908   0.35094
     Eigenvalues ---    0.35158   0.35175   0.35184   0.35194   0.35232
     Eigenvalues ---    0.35256   0.35266   0.35277   0.35327   0.36045
     Eigenvalues ---    0.36658   0.37854   0.39213   0.39430   0.41041
     Eigenvalues ---    0.42043   0.42139   0.42335   0.43452   0.44287
     Eigenvalues ---    0.44806   0.45528   0.45752   0.46016   0.46288
     Eigenvalues ---    0.46438   0.46474   0.46480   0.46496   0.46555
     Eigenvalues ---    0.46684   0.47365   0.47868   0.48431   0.49483
     Eigenvalues ---    0.49834   0.50671   0.51385   0.54244   0.58404
     Eigenvalues ---    0.62959   0.71703   0.75408   0.84042   0.88292
     Eigenvalues ---    0.92832   0.96562   0.99155   1.792021000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-3.65847776D-05.
 DIIS coeffs:      1.57059     -0.32991     -0.26530     -0.22635      0.25096
 Iteration  1 RMS(Cart)=  0.04841651 RMS(Int)=  0.00023747
 Iteration  2 RMS(Cart)=  0.00081323 RMS(Int)=  0.00003816
 Iteration  3 RMS(Cart)=  0.00000025 RMS(Int)=  0.00003816
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66931  -0.00049   0.00022  -0.00016   0.00006   2.66937
    R2        2.67903  -0.00045  -0.00016  -0.00040  -0.00056   2.67847
    R3        3.11016  -0.00002   0.00000  -0.00042  -0.00041   3.10975
    R4        3.13585   0.00057  -0.00015   0.00132   0.00117   3.13702
    R5        3.06375  -0.00023   0.00045   0.00117   0.00163   3.06538
    R6        2.98514   0.00035   0.00017   0.00016   0.00032   2.98546
    R7        2.98422  -0.00023  -0.00064  -0.00040  -0.00104   2.98318
    R8        2.75422   0.00014   0.00031   0.00004   0.00035   2.75457
    R9        2.65421   0.00038  -0.00019   0.00020   0.00000   2.65421
   R10        2.71642   0.00043   0.00037   0.00129   0.00167   2.71808
   R11        2.61162  -0.00014  -0.00005  -0.00032  -0.00037   2.61125
   R12        2.69823   0.00004   0.00012   0.00023   0.00034   2.69857
   R13        2.70544  -0.00001   0.00007   0.00010   0.00016   2.70560
   R14        1.82307  -0.00068  -0.00036  -0.00089  -0.00125   1.82182
   R15        1.81913  -0.00084  -0.00042  -0.00127  -0.00169   1.81744
   R16        2.35298   0.00016   0.00015   0.00023   0.00037   2.35335
   R17        2.70985   0.00034  -0.00006  -0.00071  -0.00076   2.70908
   R18        2.73656  -0.00052   0.00097  -0.00199  -0.00101   2.73554
   R19        2.72717   0.00023   0.00045   0.00081   0.00127   2.72843
   R20        2.59795   0.00007   0.00098   0.00074   0.00173   2.59967
   R21        1.87727  -0.00027  -0.00018  -0.00010  -0.00028   1.87699
   R22        2.59184   0.00035   0.00085   0.00204   0.00289   2.59473
   R23        1.87006   0.00002   0.00020   0.00051   0.00071   1.87077
   R24        1.86938   0.00001   0.00021   0.00049   0.00070   1.87008
   R25        2.95718   0.00020   0.00027  -0.00117  -0.00089   2.95629
   R26        2.92268   0.00013   0.00058  -0.00090  -0.00032   2.92236
   R27        2.14167  -0.00008  -0.00004   0.00031   0.00027   2.14194
   R28        2.91127  -0.00016  -0.00005  -0.00046  -0.00050   2.91076
   R29        2.14561  -0.00018  -0.00026  -0.00032  -0.00058   2.14503
   R30        2.13113  -0.00028  -0.00054  -0.00081  -0.00135   2.12978
   R31        2.13810   0.00039   0.00096   0.00097   0.00193   2.14003
   R32        2.90680   0.00007   0.00018  -0.00070  -0.00052   2.90627
   R33        2.13782  -0.00028  -0.00007  -0.00068  -0.00075   2.13708
   R34        2.13417   0.00019   0.00021   0.00050   0.00071   2.13487
   R35        2.81184  -0.00001  -0.00027   0.00042   0.00015   2.81199
   R36        2.11979   0.00053   0.00052   0.00099   0.00150   2.12129
   R37        2.12336   0.00025   0.00015   0.00045   0.00060   2.12395
   R38        2.86048  -0.00046  -0.00022  -0.00111  -0.00133   2.85915
   R39        2.86161   0.00019   0.00003   0.00068   0.00071   2.86232
   R40        2.13084   0.00008   0.00003   0.00006   0.00010   2.13093
   R41        2.64697  -0.00001  -0.00005   0.00008   0.00003   2.64700
   R42        2.64352   0.00017   0.00002   0.00041   0.00043   2.64395
   R43        2.89605   0.00005   0.00048   0.00006   0.00055   2.89659
   R44        2.90255   0.00003   0.00039  -0.00002   0.00037   2.90291
   R45        2.11970  -0.00026  -0.00027  -0.00043  -0.00070   2.11900
   R46        2.65609   0.00004  -0.00010   0.00058   0.00048   2.65657
   R47        2.65766   0.00010  -0.00016  -0.00034  -0.00050   2.65716
   R48        2.11361   0.00001  -0.00015  -0.00013  -0.00028   2.11333
   R49        2.11045  -0.00010   0.00002  -0.00022  -0.00020   2.11025
   R50        2.11048   0.00003   0.00027   0.00005   0.00032   2.11080
   R51        2.11017  -0.00004  -0.00006  -0.00015  -0.00021   2.10996
   R52        2.11055  -0.00009  -0.00009  -0.00023  -0.00032   2.11023
   R53        2.11052  -0.00002  -0.00001  -0.00009  -0.00010   2.11042
   R54        2.87883  -0.00004   0.00008  -0.00009   0.00000   2.87882
   R55        2.11368  -0.00013  -0.00016  -0.00020  -0.00036   2.11332
   R56        2.11005   0.00023   0.00034   0.00043   0.00077   2.11082
   R57        2.11558   0.00010   0.00014   0.00020   0.00034   2.11592
   R58        2.11726  -0.00007  -0.00011  -0.00007  -0.00018   2.11708
   R59        2.11713  -0.00005  -0.00008  -0.00004  -0.00012   2.11701
   R60        2.11700   0.00015   0.00022   0.00029   0.00051   2.11751
   R61        2.63324  -0.00005  -0.00010   0.00002  -0.00008   2.63316
   R62        2.08025  -0.00005  -0.00026  -0.00004  -0.00030   2.07995
   R63        2.63489   0.00005   0.00000   0.00010   0.00010   2.63499
   R64        2.07860   0.00004   0.00008   0.00006   0.00014   2.07874
   R65        2.60869   0.00005  -0.00012   0.00026   0.00014   2.60883
   R66        2.08936  -0.00004   0.00003   0.00002   0.00004   2.08940
   R67        2.61183   0.00020   0.00010   0.00073   0.00083   2.61266
   R68        2.09884   0.00006   0.00005  -0.00005   0.00000   2.09884
   R69        2.63638   0.00007   0.00006   0.00008   0.00014   2.63652
   R70        2.07876   0.00003   0.00005   0.00004   0.00008   2.07885
   R71        2.63502  -0.00002  -0.00005   0.00003  -0.00002   2.63500
   R72        2.07861  -0.00001   0.00002  -0.00005  -0.00003   2.07858
   R73        2.68981   0.00025  -0.00005   0.00059   0.00054   2.69035
   R74        2.07836   0.00003   0.00003   0.00010   0.00013   2.07849
   R75        2.68697  -0.00001  -0.00038   0.00004  -0.00034   2.68663
   R76        2.08010   0.00002   0.00001   0.00006   0.00007   2.08017
   R77        2.07825   0.00000   0.00003  -0.00002   0.00001   2.07826
    A1        2.00502  -0.00024  -0.00049  -0.00163  -0.00212   2.00290
    A2        1.90753  -0.00043  -0.00004   0.00029   0.00025   1.90778
    A3        1.91220  -0.00001  -0.00071   0.00124   0.00054   1.91273
    A4        1.89969   0.00011   0.00039   0.00052   0.00091   1.90060
    A5        1.91145   0.00015   0.00115   0.00059   0.00174   1.91318
    A6        1.81868   0.00049  -0.00028  -0.00096  -0.00123   1.81745
    A7        1.81872  -0.00069  -0.00291  -0.00261  -0.00552   1.81319
    A8        1.73187   0.00138   0.00313   0.00739   0.01053   1.74241
    A9        1.93988  -0.00040   0.00147  -0.00176  -0.00029   1.93959
   A10        1.82845  -0.00073   0.00145  -0.00297  -0.00151   1.82694
   A11        2.00761   0.00005  -0.00446   0.00223  -0.00224   2.00537
   A12        2.09936   0.00040   0.00165  -0.00188  -0.00024   2.09912
   A13        2.07334  -0.00114   0.00018  -0.00602  -0.00584   2.06750
   A14        2.03959   0.00035   0.00066   0.00235   0.00301   2.04259
   A15        1.93325   0.00001   0.00000   0.00004   0.00006   1.93331
   A16        2.03213   0.00046  -0.00014   0.00250   0.00236   2.03450
   A17        2.04623   0.00001   0.00031   0.00190   0.00221   2.04845
   A18        2.21583   0.00105  -0.00016  -0.00259  -0.00278   2.21305
   A19        2.05159  -0.00025  -0.00024   0.00271   0.00243   2.05402
   A20        2.01384  -0.00080  -0.00040  -0.00029  -0.00073   2.01312
   A21        2.10727   0.00014   0.00018  -0.00175  -0.00188   2.10539
   A22        2.07136  -0.00015  -0.00178  -0.00347  -0.00558   2.06579
   A23        2.06312  -0.00005  -0.00095  -0.00436  -0.00565   2.05748
   A24        2.07738  -0.00003  -0.00156  -0.00244  -0.00428   2.07311
   A25        2.07923  -0.00002  -0.00147  -0.00246  -0.00420   2.07503
   A26        2.06197  -0.00001  -0.00155  -0.00303  -0.00487   2.05710
   A27        1.89982   0.00032  -0.00329   0.00224  -0.00103   1.89879
   A28        1.94165  -0.00042   0.00138   0.00260   0.00399   1.94564
   A29        1.90682   0.00009   0.00284   0.00070   0.00354   1.91035
   A30        1.92666   0.00003   0.00069  -0.00314  -0.00243   1.92423
   A31        1.87165  -0.00010   0.00059   0.00056   0.00114   1.87279
   A32        1.91576   0.00011  -0.00225  -0.00297  -0.00523   1.91053
   A33        1.99878   0.00025   0.00094   0.00051   0.00145   2.00023
   A34        1.95367   0.00005  -0.00061  -0.00027  -0.00088   1.95279
   A35        1.85827  -0.00011  -0.00088   0.00114   0.00025   1.85852
   A36        1.90464  -0.00033  -0.00041  -0.00280  -0.00320   1.90144
   A37        1.86585   0.00001   0.00115   0.00038   0.00152   1.86737
   A38        1.87611   0.00013  -0.00016   0.00129   0.00113   1.87725
   A39        2.06245  -0.00002   0.00011   0.00046   0.00057   2.06302
   A40        1.89393   0.00002   0.00024   0.00118   0.00142   1.89535
   A41        1.88749  -0.00002  -0.00104   0.00062  -0.00043   1.88705
   A42        1.87851  -0.00018   0.00164   0.00028   0.00192   1.88043
   A43        1.84599   0.00032  -0.00007  -0.00097  -0.00104   1.84495
   A44        1.88931  -0.00013  -0.00101  -0.00189  -0.00290   1.88642
   A45        2.02255  -0.00068  -0.00006  -0.00206  -0.00212   2.02043
   A46        1.89244   0.00003   0.00101  -0.00068   0.00033   1.89277
   A47        1.89210   0.00043   0.00063   0.00230   0.00293   1.89503
   A48        1.89347   0.00030  -0.00038   0.00031  -0.00007   1.89341
   A49        1.89138   0.00011  -0.00023   0.00041   0.00019   1.89157
   A50        1.86600  -0.00016  -0.00108  -0.00016  -0.00124   1.86476
   A51        1.95176   0.00032   0.00143   0.00147   0.00290   1.95466
   A52        1.92785  -0.00004  -0.00014  -0.00064  -0.00078   1.92707
   A53        1.87886  -0.00017  -0.00076  -0.00117  -0.00193   1.87693
   A54        1.92155  -0.00016  -0.00152   0.00018  -0.00133   1.92022
   A55        1.90529  -0.00004   0.00030  -0.00022   0.00008   1.90538
   A56        1.87636   0.00008   0.00069   0.00031   0.00100   1.87735
   A57        1.93276   0.00000  -0.00023   0.00065   0.00042   1.93318
   A58        1.90586   0.00003   0.00011  -0.00032  -0.00022   1.90564
   A59        1.90573  -0.00001   0.00033  -0.00096  -0.00063   1.90510
   A60        1.92605   0.00001  -0.00028  -0.00046  -0.00075   1.92530
   A61        1.89716  -0.00007   0.00024   0.00004   0.00027   1.89743
   A62        1.89580   0.00003  -0.00016   0.00107   0.00091   1.89671
   A63        2.09444   0.00025   0.00059   0.00066   0.00124   2.09569
   A64        2.10439  -0.00008  -0.00024  -0.00015  -0.00039   2.10400
   A65        2.08424  -0.00017  -0.00035  -0.00051  -0.00086   2.08339
   A66        1.86413   0.00000  -0.00028  -0.00005  -0.00034   1.86378
   A67        1.91060  -0.00002   0.00019  -0.00015   0.00003   1.91062
   A68        1.92830  -0.00001   0.00002  -0.00014  -0.00012   1.92819
   A69        1.84319   0.00001  -0.00019   0.00009  -0.00006   1.84313
   A70        1.96152   0.00000   0.00013   0.00002   0.00014   1.96166
   A71        1.95211   0.00002   0.00011   0.00022   0.00033   1.95244
   A72        2.09795  -0.00021  -0.00086  -0.00074  -0.00160   2.09635
   A73        2.12862   0.00024   0.00085   0.00088   0.00174   2.13036
   A74        2.05339  -0.00004  -0.00002   0.00011   0.00009   2.05348
   A75        1.92927  -0.00009  -0.00015   0.00064   0.00049   1.92976
   A76        1.92274  -0.00010  -0.00009  -0.00040  -0.00049   1.92226
   A77        1.93317   0.00006   0.00011  -0.00007   0.00004   1.93321
   A78        1.88788   0.00011   0.00077   0.00050   0.00127   1.88915
   A79        1.89709  -0.00001  -0.00072  -0.00070  -0.00142   1.89567
   A80        1.89261   0.00003   0.00008   0.00003   0.00011   1.89273
   A81        1.93212   0.00003   0.00002   0.00032   0.00035   1.93247
   A82        1.91926  -0.00002  -0.00010  -0.00013  -0.00022   1.91904
   A83        1.93247  -0.00008  -0.00043  -0.00041  -0.00084   1.93163
   A84        1.89348   0.00000   0.00013  -0.00010   0.00003   1.89351
   A85        1.89396   0.00003   0.00014   0.00010   0.00025   1.89421
   A86        1.89154   0.00005   0.00025   0.00022   0.00047   1.89200
   A87        1.84151  -0.00001  -0.00001  -0.00001   0.00003   1.84154
   A88        1.93185   0.00000   0.00007   0.00023   0.00029   1.93214
   A89        1.92136   0.00000   0.00008   0.00006   0.00013   1.92149
   A90        1.93871   0.00005   0.00039   0.00048   0.00085   1.93957
   A91        1.94050   0.00003   0.00010   0.00017   0.00025   1.94075
   A92        1.89019  -0.00006  -0.00062  -0.00089  -0.00149   1.88869
   A93        2.08601  -0.00006  -0.00058   0.00001  -0.00061   2.08540
   A94        1.95565  -0.00010  -0.00029  -0.00005  -0.00038   1.95527
   A95        2.24101   0.00015   0.00075  -0.00025   0.00046   2.24147
   A96        1.89569  -0.00003  -0.00018  -0.00012  -0.00027   1.89542
   A97        1.86270   0.00002  -0.00017   0.00017  -0.00001   1.86269
   A98        1.88019   0.00000   0.00025   0.00014   0.00038   1.88057
   A99        1.94919   0.00000   0.00019  -0.00002   0.00016   1.94935
   A100       1.94660   0.00005   0.00011   0.00035   0.00045   1.94705
   A101       1.92594  -0.00004  -0.00021  -0.00051  -0.00072   1.92522
   A102       1.90457   0.00002   0.00005  -0.00011  -0.00004   1.90453
   A103       1.85617  -0.00002  -0.00011   0.00013   0.00002   1.85618
   A104       1.86993   0.00002   0.00005   0.00038   0.00043   1.87036
   A105       1.96053   0.00003   0.00027   0.00020   0.00047   1.96099
   A106       1.95340  -0.00005  -0.00025  -0.00030  -0.00055   1.95284
   A107       1.91443  -0.00001  -0.00001  -0.00028  -0.00029   1.91415
   A108       2.09821   0.00010   0.00028   0.00027   0.00054   2.09875
   A109       2.09058  -0.00005  -0.00010  -0.00002  -0.00012   2.09046
   A110       2.09439  -0.00006  -0.00018  -0.00024  -0.00042   2.09397
   A111       2.09838   0.00009   0.00021   0.00030   0.00050   2.09889
   A112       2.09340   0.00005   0.00014   0.00022   0.00036   2.09375
   A113       2.09140  -0.00014  -0.00035  -0.00052  -0.00086   2.09054
   A114       2.13071   0.00005   0.00006  -0.00019  -0.00013   2.13058
   A115       2.07177  -0.00001  -0.00002   0.00010   0.00008   2.07186
   A116       2.08047  -0.00004  -0.00004   0.00008   0.00004   2.08051
   A117       2.12364   0.00000  -0.00013  -0.00001  -0.00014   2.12350
   A118       2.08746   0.00009   0.00080  -0.00019   0.00062   2.08808
   A119       2.07206  -0.00009  -0.00067   0.00019  -0.00048   2.07158
   A120       2.09668   0.00003  -0.00003   0.00011   0.00008   2.09676
   A121       2.09103   0.00004   0.00025   0.00011   0.00036   2.09139
   A122       2.09547  -0.00008  -0.00022  -0.00021  -0.00043   2.09504
   A123       2.09685  -0.00001   0.00001  -0.00002  -0.00002   2.09683
   A124       2.09199  -0.00006  -0.00020  -0.00017  -0.00037   2.09162
   A125       2.09434   0.00007   0.00019   0.00019   0.00039   2.09473
   A126       2.09595   0.00001   0.00001   0.00020   0.00021   2.09617
   A127       2.09091   0.00003   0.00011   0.00003   0.00014   2.09105
   A128       2.09630  -0.00004  -0.00011  -0.00024  -0.00035   2.09595
   A129       2.10184   0.00004   0.00018   0.00015   0.00034   2.10218
   A130       2.08328  -0.00005  -0.00031  -0.00015  -0.00046   2.08282
   A131       2.09806   0.00001   0.00013   0.00000   0.00012   2.09818
   A132       2.09201  -0.00005  -0.00011  -0.00014  -0.00026   2.09175
   A133       2.09586  -0.00003  -0.00010  -0.00006  -0.00017   2.09570
   A134       2.09531   0.00008   0.00021   0.00021   0.00042   2.09574
   A135       2.11058  -0.00001  -0.00008  -0.00005  -0.00013   2.11045
   A136       2.11133   0.00008   0.00013   0.00026   0.00039   2.11172
   A137       2.06078  -0.00007  -0.00010  -0.00028  -0.00038   2.06040
    D1        2.42695   0.00027  -0.00739   0.00010  -0.00727   2.41967
    D2       -0.64464   0.00034   0.00683   0.00327   0.01009  -0.63455
    D3       -1.65382  -0.00025  -0.00776  -0.00140  -0.00915  -1.66297
    D4        1.55778  -0.00018   0.00646   0.00177   0.00821   1.56599
    D5        0.38433   0.00023  -0.00641  -0.00097  -0.00737   0.37696
    D6       -2.68725   0.00030   0.00781   0.00219   0.00999  -2.67726
    D7       -0.61199   0.00000   0.01487   0.00393   0.01880  -0.59319
    D8        2.44122  -0.00005   0.01469   0.00739   0.02208   2.46330
    D9       -2.82583   0.00020   0.01519   0.00470   0.01989  -2.80594
   D10        0.22737   0.00016   0.01501   0.00817   0.02318   0.25055
   D11        1.42739  -0.00025   0.01435   0.00434   0.01869   1.44608
   D12       -1.80259  -0.00030   0.01417   0.00780   0.02197  -1.78062
   D13        2.09973  -0.00021   0.00445   0.00561   0.01007   2.10980
   D14       -2.30018  -0.00071   0.00627   0.00416   0.01039  -2.28979
   D15       -0.07250   0.00040   0.01087   0.00558   0.01649  -0.05602
   D16       -1.57580   0.00075  -0.02051   0.01172  -0.00881  -1.58461
   D17        2.89650  -0.00028  -0.02343   0.00554  -0.01790   2.87860
   D18        0.55229  -0.00021  -0.02337   0.00898  -0.01436   0.53793
   D19        0.10449   0.00035  -0.04156  -0.00115  -0.04274   0.06176
   D20        1.97989  -0.00011  -0.04330  -0.00226  -0.04556   1.93433
   D21       -2.01098  -0.00043  -0.04692  -0.00364  -0.05052  -2.06151
   D22        1.90508   0.00015   0.01639  -0.00579   0.01062   1.91570
   D23       -2.25134   0.00012   0.01601  -0.00654   0.00945  -2.24188
   D24       -0.13353   0.00004   0.01596  -0.00811   0.00786  -0.12567
   D25        2.53385   0.00002   0.00465   0.00207   0.00671   2.54057
   D26       -1.76170   0.00002   0.00438   0.00208   0.00648  -1.75523
   D27        0.39555   0.00002   0.00466   0.00216   0.00683   0.40237
   D28       -0.09874  -0.00007  -0.00035  -0.00659  -0.00694  -0.10569
   D29        3.01120  -0.00014  -0.00483  -0.01541  -0.02023   2.99097
   D30        0.10163   0.00000   0.00391  -0.00050   0.00341   0.10505
   D31        2.20558  -0.00001   0.00394  -0.00049   0.00345   2.20903
   D32       -2.00930  -0.00004   0.00373  -0.00093   0.00280  -2.00650
   D33       -0.11294   0.00000  -0.00036  -0.00145  -0.00181  -0.11475
   D34       -2.23153  -0.00004  -0.00064  -0.00171  -0.00236  -2.23389
   D35        2.00522  -0.00003  -0.00061  -0.00164  -0.00224   2.00298
   D36        1.09256   0.00047   0.01965   0.01946   0.03910   1.13166
   D37       -3.04742   0.00024   0.02216   0.02119   0.04335  -3.00408
   D38       -1.00170   0.00008   0.02052   0.01993   0.04044  -0.96125
   D39       -2.11774   0.00042   0.00575   0.01646   0.02221  -2.09553
   D40        0.02546   0.00019   0.00825   0.01819   0.02645   0.05192
   D41        2.07119   0.00003   0.00661   0.01693   0.02355   2.09474
   D42       -1.88111  -0.00003  -0.00850   0.00269  -0.00583  -1.88694
   D43        0.25206  -0.00009  -0.00824   0.00111  -0.00715   0.24492
   D44        2.27191  -0.00003  -0.00865   0.00179  -0.00688   2.26502
   D45        1.32239  -0.00004   0.00403   0.00560   0.00965   1.33204
   D46       -2.82762  -0.00010   0.00428   0.00403   0.00833  -2.81929
   D47       -0.80778  -0.00004   0.00388   0.00470   0.00860  -0.79918
   D48       -1.42372   0.00002   0.00650   0.01025   0.01672  -1.40700
   D49        2.67972   0.00022   0.00680   0.01388   0.02066   2.70038
   D50        0.63430   0.00010   0.00787   0.01178   0.01962   0.65392
   D51        1.40722  -0.00021  -0.00321  -0.02546  -0.02864   1.37858
   D52       -0.77252  -0.00001  -0.00290  -0.02183  -0.02470  -0.79722
   D53       -2.81794  -0.00013  -0.00184  -0.02393  -0.02574  -2.84368
   D54        2.97692   0.00003  -0.00406  -0.01035  -0.01439   2.96253
   D55       -0.19982  -0.00005  -0.00907  -0.02013  -0.02918  -0.22900
   D56        0.14455   0.00028   0.00573   0.02504   0.03076   0.17531
   D57       -3.03219   0.00020   0.00072   0.01526   0.01596  -3.01623
   D58        2.97056  -0.00008  -0.00656  -0.00958  -0.01609   2.95447
   D59       -0.20546  -0.00008  -0.00802  -0.01191  -0.01988  -0.22534
   D60        0.21407   0.00010   0.00748   0.01371   0.02113   0.23521
   D61       -2.96195   0.00010   0.00602   0.01138   0.01735  -2.94460
   D62        1.02790  -0.00026  -0.01292  -0.01076  -0.02369   1.00421
   D63       -3.04992  -0.00027  -0.01335  -0.01304  -0.02639  -3.07631
   D64       -1.02581  -0.00027  -0.01314  -0.01274  -0.02588  -1.05169
   D65       -1.10795   0.00005  -0.01295  -0.01346  -0.02642  -1.13437
   D66        1.09742   0.00004  -0.01338  -0.01574  -0.02912   1.06830
   D67        3.12152   0.00003  -0.01317  -0.01543  -0.02861   3.09292
   D68        3.08883  -0.00004  -0.01099  -0.00843  -0.01942   3.06942
   D69       -0.98898  -0.00004  -0.01142  -0.01071  -0.02212  -1.01110
   D70        1.03512  -0.00005  -0.01120  -0.01040  -0.02161   1.01352
   D71        0.95250  -0.00021  -0.01702  -0.01852  -0.03554   0.91696
   D72       -1.19845  -0.00008  -0.01881  -0.02069  -0.03950  -1.23795
   D73        3.06814   0.00000  -0.01838  -0.01818  -0.03656   3.03158
   D74        3.06360  -0.00007  -0.01976  -0.01608  -0.03584   3.02776
   D75        0.91265   0.00006  -0.02155  -0.01824  -0.03980   0.87285
   D76       -1.10395   0.00014  -0.02112  -0.01574  -0.03686  -1.14081
   D77       -1.16007  -0.00012  -0.01997  -0.01910  -0.03907  -1.19915
   D78        2.97216   0.00001  -0.02176  -0.02127  -0.04304   2.92913
   D79        0.95557   0.00009  -0.02133  -0.01877  -0.04010   0.91547
   D80       -1.22852   0.00007   0.00935   0.00123   0.01057  -1.21795
   D81        0.91804   0.00007   0.00830   0.00204   0.01034   0.92838
   D82        2.96193   0.00003   0.00861   0.00138   0.00999   2.97192
   D83        2.82368  -0.00004   0.00888   0.00294   0.01182   2.83550
   D84       -1.31294  -0.00005   0.00784   0.00375   0.01158  -1.30136
   D85        0.73095  -0.00008   0.00814   0.00309   0.01123   0.74218
   D86        0.80615   0.00005   0.00783   0.00324   0.01108   0.81723
   D87        2.95272   0.00004   0.00679   0.00405   0.01084   2.96356
   D88       -1.28658   0.00001   0.00709   0.00340   0.01049  -1.27609
   D89        1.47243  -0.00021   0.00364  -0.01144  -0.00780   1.46462
   D90       -2.68646  -0.00018   0.00321  -0.01182  -0.00861  -2.69507
   D91       -0.61593  -0.00012   0.00327  -0.01128  -0.00801  -0.62394
   D92       -0.66020  -0.00001   0.00264  -0.00934  -0.00670  -0.66690
   D93        1.46409   0.00002   0.00222  -0.00972  -0.00750   1.45659
   D94       -2.74856   0.00008   0.00228  -0.00918  -0.00690  -2.75546
   D95       -2.68021  -0.00004   0.00424  -0.00954  -0.00530  -2.68551
   D96       -0.55591  -0.00001   0.00381  -0.00992  -0.00610  -0.56202
   D97        1.51462   0.00005   0.00388  -0.00938  -0.00550   1.50912
   D98       -1.23945   0.00005  -0.00331   0.00578   0.00247  -1.23698
   D99        1.91837   0.00005  -0.00312   0.00558   0.00247   1.92083
   D100       2.89360   0.00000  -0.00303   0.00544   0.00241   2.89601
   D101      -0.23177  -0.00001  -0.00284   0.00525   0.00241  -0.22936
   D102       0.83771   0.00002  -0.00316   0.00509   0.00193   0.83964
   D103      -2.28766   0.00002  -0.00298   0.00490   0.00192  -2.28574
   D104      -0.99550   0.00004   0.00087  -0.00438  -0.00351  -0.99901
   D105      -3.08101   0.00003   0.00007  -0.00516  -0.00509  -3.08611
   D106       1.10828   0.00001  -0.00005  -0.00489  -0.00494   1.10333
   D107      -3.10789  -0.00001   0.00108  -0.00410  -0.00302  -3.11091
   D108       1.08979  -0.00002   0.00027  -0.00487  -0.00460   1.08518
   D109      -1.00411  -0.00003   0.00015  -0.00460  -0.00445  -1.00856
   D110       1.09800  -0.00001   0.00129  -0.00515  -0.00385   1.09415
   D111      -0.98752  -0.00002   0.00049  -0.00592  -0.00543  -0.99295
   D112      -3.08141  -0.00003   0.00037  -0.00565  -0.00528  -3.08670
   D113       1.10148   0.00000   0.00119  -0.00298  -0.00179   1.09969
   D114      -3.08966   0.00000   0.00131  -0.00298  -0.00167  -3.09133
   D115      -0.99980   0.00000   0.00128  -0.00305  -0.00177  -1.00157
   D116      -3.05336   0.00003   0.00080  -0.00268  -0.00188  -3.05524
   D117      -0.96131   0.00003   0.00092  -0.00269  -0.00177  -0.96308
   D118       1.12855   0.00003   0.00089  -0.00276  -0.00186   1.12669
   D119      -0.97523  -0.00003   0.00083  -0.00226  -0.00143  -0.97667
   D120       1.11682  -0.00003   0.00094  -0.00226  -0.00132   1.11550
   D121      -3.07651  -0.00003   0.00092  -0.00233  -0.00142  -3.07792
   D122      -3.12746  -0.00002  -0.00030  -0.00060  -0.00090  -3.12837
   D123       0.01640  -0.00003  -0.00094  -0.00080  -0.00174   0.01466
   D124      -0.00190  -0.00001  -0.00048  -0.00041  -0.00090  -0.00280
   D125      -3.14122  -0.00002  -0.00113  -0.00060  -0.00173   3.14023
   D126       3.12673   0.00002   0.00036   0.00038   0.00074   3.12747
   D127      -0.01624   0.00003   0.00050   0.00042   0.00092  -0.01532
   D128       0.00127   0.00001   0.00054   0.00018   0.00071   0.00198
   D129       3.14148   0.00002   0.00068   0.00022   0.00090  -3.14081
   D130       2.01690  -0.00001   0.00538  -0.00308   0.00230   2.01920
   D131      -0.08187  -0.00006   0.00487  -0.00377   0.00110  -0.08077
   D132      -2.17101   0.00002   0.00554  -0.00286   0.00269  -2.16832
   D133      -0.01604   0.00000   0.00538  -0.00293   0.00245  -0.01358
   D134      -2.11481  -0.00005   0.00488  -0.00362   0.00126  -2.11356
   D135       2.07924   0.00003   0.00554  -0.00270   0.00284   2.08208
   D136      -2.14891  -0.00002   0.00529  -0.00328   0.00201  -2.14690
   D137       2.03550  -0.00007   0.00479  -0.00397   0.00081   2.03631
   D138      -0.05364   0.00001   0.00545  -0.00305   0.00240  -0.05124
   D139      -2.05076   0.00000  -0.00546   0.00228  -0.00318  -2.05395
   D140       2.18286  -0.00001  -0.00525   0.00215  -0.00310   2.17976
   D141       0.01874   0.00001  -0.00519   0.00258  -0.00262   0.01613
   D142      -0.04964   0.00000  -0.00579   0.00219  -0.00360  -0.05324
   D143      -2.09920  -0.00001  -0.00558   0.00207  -0.00352  -2.10272
   D144       2.01986   0.00001  -0.00553   0.00250  -0.00303   2.01683
   D145       2.08926   0.00001  -0.00569   0.00241  -0.00328   2.08599
   D146       0.03970   0.00000  -0.00548   0.00229  -0.00319   0.03651
   D147      -2.12442   0.00002  -0.00543   0.00272  -0.00271  -2.12712
   D148       3.06719   0.00000  -0.00100   0.00424   0.00324   3.07043
   D149      -0.05097  -0.00001  -0.00096   0.00457   0.00361  -0.04736
   D150       0.01025   0.00003  -0.00087   0.00088   0.00001   0.01026
   D151      -3.10791   0.00002  -0.00083   0.00121   0.00038  -3.10753
   D152      -3.06582   0.00003   0.00183  -0.00482  -0.00298  -3.06881
   D153       0.06821   0.00001   0.00259  -0.00597  -0.00338   0.06483
   D154      -0.01046  -0.00002   0.00162  -0.00148   0.00014  -0.01032
   D155       3.12357  -0.00005   0.00238  -0.00264  -0.00026   3.12331
   D156       0.07676   0.00000  -0.00330   0.00276  -0.00054   0.07622
   D157       2.13067   0.00001  -0.00324   0.00298  -0.00026   2.13041
   D158      -1.98986  -0.00001  -0.00324   0.00254  -0.00071  -1.99057
   D159       2.17102   0.00002  -0.00300   0.00329   0.00029   2.17131
   D160      -2.05826   0.00003  -0.00294   0.00350   0.00057  -2.05769
   D161       0.10440   0.00001  -0.00294   0.00306   0.00012   0.10452
   D162      -2.00587  -0.00001  -0.00345   0.00260  -0.00085  -2.00672
   D163       0.04803   0.00000  -0.00339   0.00282  -0.00058   0.04746
   D164       2.21069  -0.00002  -0.00339   0.00238  -0.00102   2.20967
   D165       0.00133   0.00001   0.00011   0.00033   0.00044   0.00177
   D166      -3.13873   0.00001  -0.00005   0.00054   0.00049  -3.13824
   D167       3.14065   0.00002   0.00076   0.00052   0.00128  -3.14126
   D168       0.00059   0.00002   0.00060   0.00073   0.00133   0.00192
   D169      -0.00006   0.00000  -0.00022   0.00014  -0.00008  -0.00013
   D170       3.13976   0.00000  -0.00012  -0.00001  -0.00013   3.13963
   D171      -3.14027  -0.00001  -0.00036   0.00010  -0.00026  -3.14053
   D172      -0.00046  -0.00001  -0.00027  -0.00005  -0.00032  -0.00077
   D173      -0.00275  -0.00001   0.00011   0.00097   0.00108  -0.00167
   D174      -3.13759   0.00000  -0.00033   0.00058   0.00026  -3.13733
   D175       3.11529   0.00000   0.00006   0.00064   0.00071   3.11600
   D176      -0.01955   0.00001  -0.00037   0.00026  -0.00011  -0.01966
   D177       0.00323  -0.00001  -0.00159   0.00021  -0.00138   0.00185
   D178      -3.13897  -0.00002  -0.00033  -0.00052  -0.00085  -3.13981
   D179      -3.13086   0.00001  -0.00235   0.00136  -0.00099  -3.13186
   D180       0.01012   0.00000  -0.00109   0.00063  -0.00046   0.00966
   D181      -0.00010   0.00000   0.00021   0.00000   0.00021   0.00011
   D182      -3.14068   0.00000   0.00002   0.00017   0.00019  -3.14049
   D183       3.13995   0.00000   0.00037  -0.00022   0.00015   3.14010
   D184      -0.00062   0.00000   0.00018  -0.00005   0.00013  -0.00049
   D185      -0.00053  -0.00001  -0.00016  -0.00023  -0.00039  -0.00092
   D186       3.14004  -0.00001   0.00003  -0.00040  -0.00037   3.13967
   D187      -3.14034  -0.00001  -0.00025  -0.00008  -0.00033  -3.14067
   D188       0.00023  -0.00001  -0.00006  -0.00025  -0.00031  -0.00008
   D189       3.10341  -0.00003  -0.00144  -0.00446  -0.00591   3.09751
   D190      -0.00472  -0.00002  -0.00003  -0.00221  -0.00224  -0.00697
   D191      -0.04495  -0.00003  -0.00101  -0.00408  -0.00508  -0.05004
   D192       3.13010  -0.00003   0.00040  -0.00183  -0.00142   3.12867
   D193      -3.10364   0.00004   0.00218   0.00390   0.00607  -3.09756
   D194       0.00449   0.00003   0.00076   0.00164   0.00240   0.00689
   D195       0.03857   0.00005   0.00090   0.00463   0.00553   0.04410
   D196      -3.13649   0.00005  -0.00051   0.00237   0.00186  -3.13463
         Item               Value     Threshold  Converged?
 Maximum Force            0.001378     0.000450     NO 
 RMS     Force            0.000207     0.000300     YES
 Maximum Displacement     0.186074     0.001800     NO 
 RMS     Displacement     0.048628     0.001200     NO 
 Predicted change in Energy=-9.130149D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.302759   -1.748419   -0.560841
      2         15           0       -0.423450   -1.265471    2.562993
      3          8           0        0.121326   -1.010200    1.056556
      4          8           0        3.819887   -0.351570   -0.536740
      5          8           0        7.206032   -0.354304   -0.664314
      6          8           0       -4.099246   -2.459071   -1.486012
      7          8           0       -3.257181   -2.311816    0.738960
      8          8           0       -0.936827   -2.759262    2.532545
      9          8           0        0.949805   -1.330251    3.338913
     10          8           0        2.898190    0.041411    1.500481
     11          8           0       -1.430107   -0.277977    2.932121
     12          7           0       -1.768498   -1.627873   -1.143543
     13          7           0        1.833354    0.778721   -0.473208
     14          7           0       -5.362444    3.742889   -0.270478
     15          6           0       -0.456260    0.024311    0.302275
     16          6           0        0.589824    1.176594    0.143198
     17          6           0       -0.916301   -0.476488   -1.086632
     18          6           0       -1.238913   -2.754845   -1.881772
     19          6           0       -0.070273    2.351862   -0.602168
     20          6           0       -0.158269   -3.577964   -1.160713
     21          6           0        0.691966    3.618437   -0.431733
     22          6           0        4.989306   -0.860422    0.128370
     23          6           0       -3.825998   -0.175704   -0.468551
     24          6           0       -0.787938   -4.601809   -0.241791
     25          6           0        0.715666   -4.263021   -2.190845
     26          6           0        5.491773   -2.045267   -0.704203
     27          6           0        2.811118    0.150635    0.262998
     28          6           0        6.108990    0.189685    0.070414
     29          6           0        6.862197   -1.627369   -1.221960
     30          6           0        0.700589    4.271147    0.807598
     31          6           0        1.389246    4.179061   -1.507388
     32          6           0       -4.337351    0.465607   -1.610262
     33          6           0       -3.872099    0.525306    0.749480
     34          6           0        1.400180    5.465611    0.967018
     35          6           0        2.087661    5.374972   -1.345235
     36          6           0       -4.859432    1.742691   -1.561705
     37          6           0       -4.388346    1.805263    0.831197
     38          6           0        2.094806    6.019463   -0.108756
     39          6           0       -4.894490    2.453330   -0.328577
     40          1           0       -1.344238    0.450214    0.863384
     41          1           0        0.848869    1.536075    1.188246
     42          1           0        0.006273   -0.681502   -1.700660
     43          1           0       -1.466975    0.392979   -1.559110
     44          1           0       -2.095973   -3.443075   -2.147679
     45          1           0       -0.808329   -2.376982   -2.855476
     46          1           0       -0.178276    2.112207   -1.693497
     47          1           0       -1.103552    2.483270   -0.179884
     48          1           0        0.484524   -2.885826   -0.544810
     49          1           0        1.859603    0.679103   -1.461114
     50          1           0        4.744856   -1.152506    1.183027
     51          1           0       -1.459278   -4.103115    0.500680
     52          1           0        0.004368   -5.153905    0.318964
     53          1           0       -1.388446   -5.341248   -0.825127
     54          1           0        1.253700   -3.510328   -2.815852
     55          1           0        1.472841   -4.906252   -1.681018
     56          1           0        0.100437   -4.908240   -2.863453
     57          1           0        4.790560   -2.261014   -1.548236
     58          1           0        5.562532   -2.959707   -0.066645
     59          1           0        6.496421    0.438260    1.091113
     60          1           0        5.773705    1.120341   -0.455477
     61          1           0        7.670467   -2.337293   -0.909366
     62          1           0        6.870668   -1.513280   -2.336640
     63          1           0        0.153238    3.836711    1.657966
     64          1           0        1.388422    3.675119   -2.485185
     65          1           0       -4.339756   -0.082040   -2.570765
     66          1           0       -3.493099    0.043066    1.675420
     67          1           0        1.404891    5.970729    1.944262
     68          1           0        2.635046    5.808673   -2.195021
     69          1           0       -5.253392    2.207502   -2.477407
     70          1           0       -4.404124    2.319317    1.804448
     71          1           0        2.647493    6.961716    0.018463
     72          1           0       -1.862681   -2.892337    2.299077
     73          1           0        1.751390   -1.166254    2.833416
     74          1           0       -5.524413    4.151640    0.616499
     75          1           0       -5.859702    4.106417   -1.045012
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991097      0.0669769      0.0491690
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.8290143074 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692623638643     A.U. after   13 cycles
             Convg  =    0.4882D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000169646    0.000540973    0.000273740
      2       15          -0.000303115   -0.001092569    0.000019865
      3        8           0.000199330    0.000718866    0.000551376
      4        8           0.000076841    0.000419299   -0.000015728
      5        8           0.000118191    0.000049608    0.000053152
      6        8          -0.000401468   -0.000038374    0.000148242
      7        8           0.000088627   -0.000218198   -0.000404307
      8        8           0.000082220    0.000168015    0.000129506
      9        8           0.000062632    0.000537214   -0.000237597
     10        8           0.000305673    0.000529073   -0.000428484
     11        8           0.000115093   -0.000009547   -0.000044524
     12        7           0.000627393    0.000218642   -0.000083429
     13        7          -0.000607225   -0.000514618    0.000185820
     14        7          -0.000254724    0.000327568   -0.000208085
     15        6           0.000010424   -0.000368735    0.000183038
     16        6          -0.000075363   -0.000405676   -0.000124070
     17        6           0.000140210   -0.000082819   -0.000016315
     18        6           0.000027586   -0.000051891   -0.000126935
     19        6          -0.000416685   -0.000251890   -0.000023963
     20        6          -0.000153929    0.000181754   -0.000165143
     21        6           0.000120009    0.000134907    0.000114075
     22        6           0.000166590   -0.000208952    0.000094987
     23        6           0.000072754   -0.000481434   -0.000080712
     24        6           0.000041491    0.000151985   -0.000006287
     25        6          -0.000046011    0.000006160   -0.000011675
     26        6          -0.000058439   -0.000194914    0.000066982
     27        6          -0.001182793   -0.000454603    0.000273272
     28        6           0.000115336    0.000110910   -0.000093603
     29        6           0.000068878   -0.000105912    0.000148241
     30        6          -0.000044130   -0.000019521   -0.000144254
     31        6           0.000053793    0.000050103    0.000048851
     32        6           0.000023404    0.000054268    0.000152840
     33        6           0.000030693   -0.000007316   -0.000052554
     34        6           0.000063433    0.000061098    0.000013332
     35        6          -0.000011380   -0.000002569    0.000050245
     36        6          -0.000077917   -0.000068781    0.000151254
     37        6           0.000088187   -0.000198311   -0.000174759
     38        6          -0.000009316   -0.000018068   -0.000061055
     39        6           0.000040934   -0.000004504    0.000100864
     40        1          -0.000301864    0.000164154    0.000183068
     41        1           0.000045769    0.000076939   -0.000120171
     42        1           0.000042432   -0.000051131   -0.000159817
     43        1           0.000048515    0.000047728   -0.000158512
     44        1           0.000054858   -0.000074232    0.000042212
     45        1           0.000088517    0.000047217   -0.000007096
     46        1          -0.000007955   -0.000019409   -0.000072289
     47        1           0.000053182   -0.000080252    0.000016623
     48        1          -0.000047886    0.000075876   -0.000017106
     49        1           0.000330423    0.000265505   -0.000260842
     50        1           0.000167120   -0.000159808   -0.000092820
     51        1           0.000028901   -0.000015874   -0.000006047
     52        1           0.000030409   -0.000029048    0.000027073
     53        1          -0.000025360    0.000044665    0.000000954
     54        1          -0.000008508   -0.000007640    0.000004141
     55        1          -0.000004065   -0.000001435   -0.000007701
     56        1           0.000006462    0.000003929   -0.000006266
     57        1           0.000000437    0.000003449    0.000039818
     58        1          -0.000012826   -0.000022684    0.000027481
     59        1           0.000012156    0.000029696   -0.000017189
     60        1           0.000001842    0.000039314    0.000001059
     61        1           0.000012024   -0.000032759   -0.000003047
     62        1           0.000000434   -0.000020062    0.000022335
     63        1           0.000018639    0.000035983    0.000029486
     64        1          -0.000013417   -0.000018609   -0.000006850
     65        1          -0.000004227   -0.000004607    0.000022340
     66        1           0.000020005    0.000051858    0.000103100
     67        1          -0.000009263   -0.000004316   -0.000016038
     68        1           0.000022649    0.000014809   -0.000006711
     69        1           0.000011541   -0.000001908    0.000027745
     70        1           0.000049524    0.000016657    0.000018898
     71        1           0.000010309    0.000020914    0.000019830
     72        1          -0.000193886    0.000103228   -0.000136985
     73        1           0.000182894   -0.000068235    0.000212045
     74        1           0.000047150    0.000054363    0.000034438
     75        1           0.000076192    0.000054487    0.000006642
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001182793 RMS     0.000203976

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.001186338 RMS     0.000187621
 Search for a local minimum.
 Step number  42 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   39   40   41   42
 DE= -9.01D-05 DEPred=-9.13D-05 R= 9.87D-01
 SS=  1.41D+00  RLast= 2.17D-01 DXNew= 1.7026D+00 6.5148D-01
 Trust test= 9.87D-01 RLast= 2.17D-01 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00096   0.00167   0.00242   0.00289   0.00369
     Eigenvalues ---    0.00380   0.00425   0.00526   0.00605   0.00794
     Eigenvalues ---    0.00837   0.00874   0.00945   0.01226   0.01427
     Eigenvalues ---    0.01457   0.01493   0.01553   0.01567   0.01675
     Eigenvalues ---    0.01923   0.01978   0.02035   0.02122   0.02140
     Eigenvalues ---    0.02153   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02158
     Eigenvalues ---    0.02159   0.02160   0.02174   0.02242   0.02401
     Eigenvalues ---    0.02611   0.02968   0.03461   0.03502   0.03952
     Eigenvalues ---    0.04044   0.04159   0.04348   0.04603   0.04750
     Eigenvalues ---    0.04779   0.04881   0.04988   0.05154   0.05182
     Eigenvalues ---    0.05378   0.05405   0.05460   0.05587   0.05607
     Eigenvalues ---    0.05625   0.05677   0.05725   0.05757   0.05859
     Eigenvalues ---    0.05934   0.06113   0.06555   0.06611   0.06676
     Eigenvalues ---    0.07271   0.07584   0.08523   0.08692   0.09304
     Eigenvalues ---    0.09873   0.10235   0.10542   0.11021   0.11103
     Eigenvalues ---    0.11564   0.11645   0.11719   0.11886   0.12780
     Eigenvalues ---    0.13503   0.13751   0.13849   0.14102   0.14978
     Eigenvalues ---    0.15502   0.15915   0.15923   0.15969   0.15987
     Eigenvalues ---    0.15998   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16003   0.16017   0.16025
     Eigenvalues ---    0.16037   0.16058   0.16097   0.16131   0.16358
     Eigenvalues ---    0.16550   0.16766   0.17385   0.18051   0.18385
     Eigenvalues ---    0.19773   0.20424   0.20645   0.21367   0.21978
     Eigenvalues ---    0.22000   0.22004   0.22029   0.22205   0.22717
     Eigenvalues ---    0.22914   0.23343   0.23572   0.23596   0.24339
     Eigenvalues ---    0.24776   0.24937   0.24980   0.25149   0.25275
     Eigenvalues ---    0.25914   0.27337   0.28708   0.29187   0.29231
     Eigenvalues ---    0.29571   0.29896   0.30861   0.30942   0.31539
     Eigenvalues ---    0.32009   0.32436   0.33641   0.33903   0.33971
     Eigenvalues ---    0.34011   0.34067   0.34085   0.34158   0.34180
     Eigenvalues ---    0.34206   0.34218   0.34222   0.34232   0.34236
     Eigenvalues ---    0.34272   0.34313   0.34374   0.34389   0.34411
     Eigenvalues ---    0.34524   0.34575   0.34729   0.34870   0.35089
     Eigenvalues ---    0.35158   0.35177   0.35187   0.35202   0.35227
     Eigenvalues ---    0.35262   0.35274   0.35279   0.35332   0.36269
     Eigenvalues ---    0.36666   0.37794   0.39213   0.39408   0.41763
     Eigenvalues ---    0.42115   0.42206   0.42335   0.43324   0.44310
     Eigenvalues ---    0.45291   0.45529   0.45752   0.46027   0.46277
     Eigenvalues ---    0.46456   0.46476   0.46487   0.46492   0.46554
     Eigenvalues ---    0.46810   0.47378   0.47872   0.48725   0.49671
     Eigenvalues ---    0.49850   0.50614   0.51405   0.54435   0.58550
     Eigenvalues ---    0.63005   0.72710   0.75532   0.84080   0.87762
     Eigenvalues ---    0.92931   0.96679   1.00316   1.807131000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    42   41   40   39   38
 RFO step:  Lambda=-2.45472857D-05.
 DIIS coeffs:      0.86249      0.74105     -0.37355     -0.42745      0.19747
 Iteration  1 RMS(Cart)=  0.02948074 RMS(Int)=  0.00007216
 Iteration  2 RMS(Cart)=  0.00027253 RMS(Int)=  0.00002144
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00002144
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66937  -0.00041   0.00013  -0.00041  -0.00028   2.66909
    R2        2.67847  -0.00047  -0.00001  -0.00056  -0.00057   2.67790
    R3        3.10975   0.00005   0.00013  -0.00013   0.00000   3.10975
    R4        3.13702   0.00024  -0.00029   0.00111   0.00082   3.13784
    R5        3.06538  -0.00016   0.00058   0.00027   0.00085   3.06623
    R6        2.98546   0.00018   0.00002   0.00026   0.00028   2.98575
    R7        2.98318  -0.00011  -0.00032  -0.00035  -0.00068   2.98250
    R8        2.75457   0.00004   0.00020   0.00004   0.00024   2.75481
    R9        2.65421   0.00041   0.00031   0.00016   0.00047   2.65468
   R10        2.71808  -0.00072  -0.00005  -0.00034  -0.00039   2.71770
   R11        2.61125  -0.00054  -0.00051  -0.00026  -0.00077   2.61048
   R12        2.69857  -0.00018   0.00018  -0.00042  -0.00025   2.69832
   R13        2.70560  -0.00017   0.00010  -0.00041  -0.00031   2.70529
   R14        1.82182  -0.00020  -0.00024  -0.00032  -0.00057   1.82125
   R15        1.81744  -0.00027  -0.00022  -0.00062  -0.00084   1.81660
   R16        2.35335  -0.00034   0.00012  -0.00015  -0.00003   2.35333
   R17        2.70908   0.00086   0.00040   0.00023   0.00062   2.70971
   R18        2.73554   0.00043   0.00103  -0.00072   0.00030   2.73585
   R19        2.72843   0.00023  -0.00043   0.00152   0.00109   2.72952
   R20        2.59967   0.00016  -0.00009   0.00136   0.00128   2.60095
   R21        1.87699   0.00031  -0.00030   0.00084   0.00054   1.87753
   R22        2.59473  -0.00048  -0.00019   0.00052   0.00033   2.59506
   R23        1.87077   0.00001   0.00000   0.00036   0.00036   1.87113
   R24        1.87008   0.00001  -0.00001   0.00035   0.00035   1.87043
   R25        2.95629   0.00100   0.00088   0.00132   0.00220   2.95849
   R26        2.92236   0.00100   0.00089   0.00072   0.00161   2.92397
   R27        2.14194  -0.00010  -0.00023   0.00036   0.00013   2.14207
   R28        2.91076   0.00004   0.00024  -0.00042  -0.00019   2.91058
   R29        2.14503  -0.00013  -0.00024  -0.00024  -0.00048   2.14456
   R30        2.12978   0.00009  -0.00030  -0.00007  -0.00037   2.12942
   R31        2.14003   0.00000   0.00066  -0.00007   0.00060   2.14062
   R32        2.90627   0.00038   0.00035   0.00024   0.00059   2.90687
   R33        2.13708   0.00001   0.00005  -0.00024  -0.00018   2.13689
   R34        2.13487  -0.00003   0.00007  -0.00001   0.00006   2.13494
   R35        2.81199  -0.00032  -0.00031  -0.00048  -0.00079   2.81120
   R36        2.12129   0.00006   0.00030   0.00021   0.00051   2.12180
   R37        2.12395   0.00007   0.00013   0.00015   0.00028   2.12423
   R38        2.85915   0.00014   0.00053  -0.00070  -0.00017   2.85898
   R39        2.86232   0.00003   0.00004   0.00011   0.00014   2.86246
   R40        2.13093   0.00000   0.00006  -0.00015  -0.00008   2.13085
   R41        2.64700  -0.00013  -0.00005  -0.00017  -0.00021   2.64679
   R42        2.64395  -0.00008  -0.00002  -0.00003  -0.00005   2.64390
   R43        2.89659  -0.00031   0.00021  -0.00086  -0.00065   2.89594
   R44        2.90291  -0.00022   0.00019  -0.00065  -0.00046   2.90245
   R45        2.11900  -0.00014  -0.00021  -0.00031  -0.00052   2.11848
   R46        2.65657  -0.00019  -0.00008  -0.00004  -0.00013   2.65645
   R47        2.65716  -0.00003  -0.00021  -0.00010  -0.00031   2.65685
   R48        2.11333   0.00001  -0.00002   0.00001  -0.00001   2.11332
   R49        2.11025  -0.00003   0.00003  -0.00019  -0.00016   2.11008
   R50        2.11080   0.00000   0.00014  -0.00006   0.00008   2.11088
   R51        2.10996   0.00001  -0.00004  -0.00006  -0.00010   2.10986
   R52        2.11023   0.00000  -0.00006  -0.00008  -0.00014   2.11009
   R53        2.11042   0.00001  -0.00001  -0.00004  -0.00005   2.11037
   R54        2.87882  -0.00015   0.00017  -0.00054  -0.00037   2.87845
   R55        2.11332  -0.00002  -0.00008  -0.00017  -0.00025   2.11306
   R56        2.11082  -0.00001   0.00021  -0.00001   0.00019   2.11101
   R57        2.11592  -0.00002   0.00010  -0.00008   0.00002   2.11594
   R58        2.11708  -0.00004  -0.00005  -0.00017  -0.00022   2.11686
   R59        2.11701  -0.00003  -0.00003  -0.00017  -0.00020   2.11681
   R60        2.11751  -0.00002   0.00014  -0.00006   0.00008   2.11758
   R61        2.63316  -0.00007  -0.00003  -0.00013  -0.00015   2.63301
   R62        2.07995   0.00005  -0.00012   0.00008  -0.00003   2.07992
   R63        2.63499  -0.00003  -0.00003  -0.00002  -0.00005   2.63494
   R64        2.07874   0.00000   0.00004  -0.00002   0.00001   2.07875
   R65        2.60883  -0.00010  -0.00007  -0.00014  -0.00020   2.60862
   R66        2.08940  -0.00002  -0.00002  -0.00006  -0.00007   2.08932
   R67        2.61266  -0.00009   0.00005   0.00005   0.00010   2.61276
   R68        2.09884   0.00009   0.00000   0.00015   0.00015   2.09899
   R69        2.63652   0.00000   0.00003  -0.00001   0.00002   2.63654
   R70        2.07885  -0.00001   0.00002  -0.00004  -0.00002   2.07883
   R71        2.63500  -0.00004   0.00001  -0.00009  -0.00008   2.63492
   R72        2.07858  -0.00001   0.00000  -0.00005  -0.00005   2.07854
   R73        2.69035  -0.00025  -0.00013  -0.00019  -0.00032   2.69003
   R74        2.07849  -0.00001   0.00002  -0.00003  -0.00001   2.07848
   R75        2.68663  -0.00032  -0.00029  -0.00051  -0.00080   2.68583
   R76        2.08017   0.00000   0.00000  -0.00002  -0.00002   2.08016
   R77        2.07826  -0.00002   0.00001  -0.00007  -0.00006   2.07820
    A1        2.00290   0.00004  -0.00007  -0.00041  -0.00048   2.00241
    A2        1.90778  -0.00030  -0.00010  -0.00014  -0.00024   1.90754
    A3        1.91273   0.00000  -0.00058   0.00143   0.00086   1.91359
    A4        1.90060  -0.00009   0.00041   0.00021   0.00062   1.90122
    A5        1.91318  -0.00012   0.00081  -0.00134  -0.00052   1.91266
    A6        1.81745   0.00051  -0.00052   0.00031  -0.00020   1.81724
    A7        1.81319  -0.00018  -0.00112  -0.00059  -0.00172   1.81148
    A8        1.74241   0.00036   0.00152   0.00252   0.00403   1.74644
    A9        1.93959  -0.00007   0.00017  -0.00020  -0.00005   1.93954
   A10        1.82694  -0.00063  -0.00009  -0.00353  -0.00362   1.82332
   A11        2.00537   0.00016  -0.00191   0.00212   0.00019   2.00556
   A12        2.09912   0.00031   0.00157  -0.00037   0.00118   2.10030
   A13        2.06750  -0.00090  -0.00009  -0.00078  -0.00086   2.06664
   A14        2.04259  -0.00119  -0.00078  -0.00067  -0.00146   2.04114
   A15        1.93331  -0.00006   0.00002  -0.00026  -0.00023   1.93308
   A16        2.03450   0.00018   0.00044   0.00104   0.00148   2.03597
   A17        2.04845  -0.00003   0.00064   0.00040   0.00104   2.04949
   A18        2.21305   0.00052   0.00016  -0.00107  -0.00098   2.21208
   A19        2.05402  -0.00041  -0.00008   0.00012  -0.00004   2.05398
   A20        2.01312  -0.00012  -0.00049   0.00093   0.00037   2.01348
   A21        2.10539   0.00008  -0.00005  -0.00042  -0.00064   2.10475
   A22        2.06579  -0.00010  -0.00056  -0.00278  -0.00352   2.06227
   A23        2.05748  -0.00004   0.00001  -0.00319  -0.00336   2.05412
   A24        2.07311  -0.00005  -0.00064  -0.00137  -0.00216   2.07095
   A25        2.07503  -0.00005  -0.00057  -0.00143  -0.00214   2.07289
   A26        2.05710   0.00005  -0.00040  -0.00148  -0.00204   2.05506
   A27        1.89879   0.00011  -0.00127   0.00224   0.00096   1.89975
   A28        1.94564   0.00000   0.00160   0.00006   0.00166   1.94730
   A29        1.91035  -0.00030   0.00031  -0.00186  -0.00155   1.90881
   A30        1.92423   0.00028   0.00137  -0.00046   0.00090   1.92513
   A31        1.87279  -0.00014  -0.00027   0.00041   0.00014   1.87294
   A32        1.91053   0.00005  -0.00180  -0.00038  -0.00218   1.90835
   A33        2.00023   0.00025   0.00068   0.00212   0.00280   2.00303
   A34        1.95279  -0.00032  -0.00043  -0.00094  -0.00137   1.95142
   A35        1.85852  -0.00002  -0.00118  -0.00013  -0.00132   1.85721
   A36        1.90144   0.00026   0.00064  -0.00049   0.00015   1.90159
   A37        1.86737  -0.00021   0.00028  -0.00068  -0.00040   1.86698
   A38        1.87725   0.00002  -0.00005   0.00003  -0.00003   1.87722
   A39        2.06302   0.00070   0.00039   0.00122   0.00161   2.06463
   A40        1.89535  -0.00043  -0.00029   0.00020  -0.00009   1.89526
   A41        1.88705  -0.00011  -0.00069  -0.00001  -0.00070   1.88635
   A42        1.88043   0.00005   0.00075   0.00050   0.00125   1.88168
   A43        1.84495  -0.00024   0.00033  -0.00075  -0.00043   1.84453
   A44        1.88642   0.00000  -0.00056  -0.00144  -0.00200   1.88441
   A45        2.02043   0.00064   0.00007   0.00096   0.00103   2.02146
   A46        1.89277  -0.00025   0.00137  -0.00229  -0.00092   1.89185
   A47        1.89503  -0.00020  -0.00016   0.00099   0.00084   1.89587
   A48        1.89341  -0.00013   0.00018  -0.00016   0.00002   1.89343
   A49        1.89157  -0.00015  -0.00077   0.00064  -0.00013   1.89144
   A50        1.86476   0.00005  -0.00078  -0.00023  -0.00101   1.86374
   A51        1.95466  -0.00016   0.00070  -0.00027   0.00043   1.95509
   A52        1.92707   0.00007   0.00013  -0.00044  -0.00030   1.92677
   A53        1.87693   0.00008  -0.00011   0.00010  -0.00001   1.87692
   A54        1.92022   0.00004  -0.00116   0.00081  -0.00035   1.91987
   A55        1.90538  -0.00001   0.00000  -0.00017  -0.00017   1.90521
   A56        1.87735  -0.00002   0.00046  -0.00004   0.00042   1.87777
   A57        1.93318  -0.00002   0.00061  -0.00035   0.00026   1.93344
   A58        1.90564   0.00003  -0.00024   0.00031   0.00007   1.90570
   A59        1.90510   0.00002   0.00002   0.00002   0.00003   1.90513
   A60        1.92530  -0.00001  -0.00024   0.00005  -0.00019   1.92511
   A61        1.89743   0.00002   0.00023  -0.00027  -0.00005   1.89738
   A62        1.89671  -0.00004  -0.00038   0.00025  -0.00013   1.89658
   A63        2.09569  -0.00001   0.00030   0.00009   0.00039   2.09608
   A64        2.10400  -0.00003  -0.00017  -0.00007  -0.00024   2.10375
   A65        2.08339   0.00004  -0.00014  -0.00001  -0.00015   2.08324
   A66        1.86378  -0.00001  -0.00006  -0.00026  -0.00032   1.86346
   A67        1.91062   0.00000   0.00007  -0.00023  -0.00016   1.91046
   A68        1.92819  -0.00007  -0.00050  -0.00015  -0.00065   1.92753
   A69        1.84313   0.00003   0.00002   0.00010   0.00012   1.84325
   A70        1.96166   0.00003   0.00029   0.00017   0.00045   1.96211
   A71        1.95244   0.00002   0.00020   0.00035   0.00055   1.95299
   A72        2.09635   0.00010  -0.00048   0.00026  -0.00022   2.09613
   A73        2.13036  -0.00015   0.00039  -0.00038   0.00001   2.13037
   A74        2.05348   0.00004   0.00006   0.00017   0.00023   2.05370
   A75        1.92976  -0.00002   0.00037  -0.00040  -0.00004   1.92972
   A76        1.92226   0.00003  -0.00003  -0.00007  -0.00010   1.92216
   A77        1.93321   0.00003   0.00011   0.00015   0.00026   1.93347
   A78        1.88915  -0.00001   0.00016   0.00003   0.00019   1.88934
   A79        1.89567   0.00000  -0.00048   0.00022  -0.00026   1.89541
   A80        1.89273  -0.00003  -0.00013   0.00007  -0.00006   1.89267
   A81        1.93247  -0.00001   0.00001   0.00001   0.00002   1.93249
   A82        1.91904   0.00001  -0.00008   0.00004  -0.00004   1.91899
   A83        1.93163   0.00000  -0.00026   0.00000  -0.00026   1.93137
   A84        1.89351   0.00000   0.00009  -0.00011  -0.00003   1.89348
   A85        1.89421   0.00001   0.00008   0.00004   0.00012   1.89433
   A86        1.89200   0.00000   0.00017   0.00002   0.00019   1.89220
   A87        1.84154  -0.00002  -0.00003  -0.00010  -0.00013   1.84141
   A88        1.93214  -0.00001   0.00016  -0.00009   0.00007   1.93220
   A89        1.92149  -0.00001  -0.00002  -0.00021  -0.00023   1.92126
   A90        1.93957   0.00002   0.00025   0.00017   0.00043   1.93999
   A91        1.94075   0.00002   0.00003   0.00013   0.00015   1.94091
   A92        1.88869   0.00000  -0.00037   0.00009  -0.00027   1.88842
   A93        2.08540  -0.00035  -0.00046  -0.00049  -0.00096   2.08444
   A94        1.95527   0.00005   0.00005   0.00009   0.00014   1.95541
   A95        2.24147   0.00032   0.00044   0.00069   0.00112   2.24259
   A96        1.89542   0.00002  -0.00010   0.00014   0.00004   1.89546
   A97        1.86269   0.00000   0.00001   0.00001   0.00002   1.86271
   A98        1.88057  -0.00002   0.00013  -0.00021  -0.00008   1.88050
   A99        1.94935  -0.00002   0.00003  -0.00015  -0.00013   1.94922
   A100       1.94705  -0.00001   0.00014   0.00007   0.00021   1.94726
   A101       1.92522   0.00002  -0.00020   0.00013  -0.00007   1.92515
   A102       1.90453   0.00003   0.00000   0.00002   0.00002   1.90456
   A103       1.85618  -0.00002   0.00003  -0.00020  -0.00017   1.85601
   A104       1.87036  -0.00002   0.00005   0.00005   0.00011   1.87047
   A105       1.96099   0.00000   0.00016   0.00006   0.00021   1.96121
   A106       1.95284   0.00000  -0.00015  -0.00004  -0.00019   1.95265
   A107       1.91415   0.00001  -0.00009   0.00010   0.00001   1.91416
   A108       2.09875   0.00000   0.00011   0.00002   0.00013   2.09888
   A109       2.09046  -0.00002  -0.00001  -0.00004  -0.00005   2.09041
   A110       2.09397   0.00001  -0.00010   0.00002  -0.00008   2.09389
   A111       2.09889  -0.00001   0.00009   0.00001   0.00010   2.09899
   A112       2.09375   0.00003   0.00009   0.00013   0.00022   2.09397
   A113       2.09054  -0.00002  -0.00018  -0.00013  -0.00032   2.09023
   A114       2.13058  -0.00004   0.00002  -0.00023  -0.00022   2.13036
   A115       2.07186   0.00002   0.00002   0.00009   0.00011   2.07197
   A116       2.08051   0.00002  -0.00004   0.00014   0.00010   2.08061
   A117       2.12350  -0.00006  -0.00012  -0.00011  -0.00023   2.12327
   A118       2.08808   0.00006   0.00042  -0.00004   0.00037   2.08846
   A119       2.07158   0.00000  -0.00030   0.00016  -0.00015   2.07143
   A120       2.09676   0.00000  -0.00002   0.00004   0.00002   2.09678
   A121       2.09139   0.00002   0.00012   0.00004   0.00016   2.09155
   A122       2.09504  -0.00001  -0.00010  -0.00008  -0.00019   2.09485
   A123       2.09683  -0.00001   0.00000  -0.00001  -0.00001   2.09683
   A124       2.09162  -0.00002  -0.00010  -0.00011  -0.00021   2.09141
   A125       2.09473   0.00003   0.00010   0.00012   0.00021   2.09495
   A126       2.09617  -0.00003  -0.00008   0.00004  -0.00004   2.09613
   A127       2.09105   0.00003   0.00013   0.00007   0.00020   2.09125
   A128       2.09595  -0.00001  -0.00005  -0.00012  -0.00017   2.09579
   A129       2.10218  -0.00004   0.00007  -0.00007  -0.00001   2.10217
   A130       2.08282   0.00002  -0.00014   0.00003  -0.00012   2.08270
   A131       2.09818   0.00002   0.00007   0.00005   0.00012   2.09831
   A132       2.09175  -0.00002  -0.00006  -0.00005  -0.00010   2.09165
   A133       2.09570  -0.00001  -0.00004  -0.00007  -0.00012   2.09558
   A134       2.09574   0.00003   0.00010   0.00012   0.00022   2.09595
   A135       2.11045  -0.00008  -0.00010  -0.00019  -0.00029   2.11016
   A136       2.11172  -0.00005   0.00004  -0.00004   0.00000   2.11172
   A137       2.06040   0.00013   0.00005   0.00019   0.00025   2.06065
    D1        2.41967   0.00005  -0.00837   0.00356  -0.00481   2.41486
    D2       -0.63455   0.00013   0.00038   0.00382   0.00419  -0.63036
    D3       -1.66297  -0.00016  -0.00825   0.00309  -0.00516  -1.66813
    D4        1.56599  -0.00008   0.00050   0.00335   0.00385   1.56984
    D5        0.37696  -0.00008  -0.00739   0.00180  -0.00558   0.37138
    D6       -2.67726   0.00000   0.00136   0.00207   0.00342  -2.67384
    D7       -0.59319   0.00002   0.00403   0.00381   0.00784  -0.58535
    D8        2.46330  -0.00004   0.00365   0.00447   0.00812   2.47142
    D9       -2.80594   0.00005   0.00396   0.00426   0.00822  -2.79772
   D10        0.25055  -0.00001   0.00357   0.00493   0.00850   0.25905
   D11        1.44608  -0.00006   0.00338   0.00447   0.00785   1.45393
   D12       -1.78062  -0.00012   0.00299   0.00514   0.00813  -1.77249
   D13        2.10980   0.00016   0.00460   0.01006   0.01467   2.12447
   D14       -2.28979  -0.00044   0.00472   0.00695   0.01164  -2.27814
   D15       -0.05602   0.00012   0.00756   0.00798   0.01556  -0.04046
   D16       -1.58461   0.00015  -0.00932   0.00707  -0.00226  -1.58687
   D17        2.87860   0.00003  -0.01056   0.00568  -0.00489   2.87371
   D18        0.53793   0.00003  -0.01106   0.00764  -0.00341   0.53452
   D19        0.06176   0.00026  -0.02392   0.00006  -0.02386   0.03790
   D20        1.93433   0.00002  -0.02466  -0.00067  -0.02533   1.90900
   D21       -2.06151  -0.00011  -0.02619  -0.00148  -0.02767  -2.08917
   D22        1.91570  -0.00021   0.00664  -0.00250   0.00414   1.91984
   D23       -2.24188   0.00021   0.00852  -0.00153   0.00699  -2.23489
   D24       -0.12567   0.00006   0.00751  -0.00323   0.00429  -0.12139
   D25        2.54057  -0.00002   0.00155   0.00071   0.00226   2.54283
   D26       -1.75523   0.00001   0.00158   0.00058   0.00216  -1.75307
   D27        0.40237  -0.00001   0.00153   0.00077   0.00230   0.40468
   D28       -0.10569  -0.00035  -0.00109  -0.01018  -0.01127  -0.11696
   D29        2.99097   0.00023  -0.00027  -0.00390  -0.00416   2.98680
   D30        0.10505   0.00001   0.00125  -0.00146  -0.00021   0.10484
   D31        2.20903   0.00000   0.00123  -0.00156  -0.00033   2.20870
   D32       -2.00650   0.00001   0.00107  -0.00151  -0.00044  -2.00694
   D33       -0.11475  -0.00001  -0.00039  -0.00180  -0.00219  -0.11694
   D34       -2.23389  -0.00002  -0.00060  -0.00176  -0.00236  -2.23625
   D35        2.00298  -0.00001  -0.00054  -0.00181  -0.00234   2.00063
   D36        1.13166  -0.00020   0.00916   0.00720   0.01635   1.14801
   D37       -3.00408   0.00002   0.01022   0.00897   0.01918  -2.98490
   D38       -0.96125  -0.00028   0.00901   0.00737   0.01637  -0.94488
   D39       -2.09553  -0.00029   0.00059   0.00691   0.00751  -2.08802
   D40        0.05192  -0.00007   0.00165   0.00868   0.01034   0.06225
   D41        2.09474  -0.00036   0.00045   0.00708   0.00753   2.10227
   D42       -1.88694   0.00000  -0.00712   0.00372  -0.00340  -1.89035
   D43        0.24492   0.00009  -0.00575   0.00239  -0.00337   0.24155
   D44        2.26502  -0.00010  -0.00603   0.00143  -0.00461   2.26041
   D45        1.33204   0.00004   0.00058   0.00405   0.00464   1.33668
   D46       -2.81929   0.00012   0.00195   0.00272   0.00468  -2.81461
   D47       -0.79918  -0.00006   0.00167   0.00176   0.00343  -0.79575
   D48       -1.40700   0.00027   0.00386   0.00604   0.00988  -1.39712
   D49        2.70038  -0.00002   0.00280   0.00578   0.00856   2.70895
   D50        0.65392   0.00014   0.00381   0.00634   0.01012   0.66404
   D51        1.37858   0.00006   0.00105  -0.01473  -0.01366   1.36492
   D52       -0.79722  -0.00023  -0.00002  -0.01498  -0.01498  -0.81221
   D53       -2.84368  -0.00007   0.00100  -0.01443  -0.01342  -2.85711
   D54        2.96253  -0.00033  -0.00161  -0.01161  -0.01322   2.94931
   D55       -0.22900   0.00029  -0.00072  -0.00466  -0.00538  -0.23438
   D56        0.17531  -0.00011   0.00127   0.00898   0.01026   0.18556
   D57       -3.01623   0.00051   0.00217   0.01593   0.01810  -2.99813
   D58        2.95447  -0.00006  -0.00250  -0.00446  -0.00693   2.94754
   D59       -0.22534  -0.00005  -0.00278  -0.00554  -0.00829  -0.23363
   D60        0.23521   0.00007   0.00266   0.00688   0.00950   0.24471
   D61       -2.94460   0.00008   0.00237   0.00580   0.00814  -2.93646
   D62        1.00421   0.00022  -0.00358  -0.00580  -0.00939   0.99482
   D63       -3.07631   0.00020  -0.00311  -0.00585  -0.00896  -3.08526
   D64       -1.05169   0.00024  -0.00270  -0.00643  -0.00912  -1.06081
   D65       -1.13437  -0.00003  -0.00561  -0.00705  -0.01266  -1.14703
   D66        1.06830  -0.00005  -0.00514  -0.00710  -0.01223   1.05607
   D67        3.09292  -0.00001  -0.00472  -0.00768  -0.01240   3.08052
   D68        3.06942  -0.00016  -0.00405  -0.00658  -0.01063   3.05879
   D69       -1.01110  -0.00018  -0.00357  -0.00662  -0.01020  -1.02130
   D70        1.01352  -0.00014  -0.00316  -0.00720  -0.01036   1.00315
   D71        0.91696  -0.00043  -0.00870  -0.01471  -0.02342   0.89354
   D72       -1.23795  -0.00040  -0.00923  -0.01632  -0.02556  -1.26351
   D73        3.03158  -0.00030  -0.00909  -0.01453  -0.02363   3.00795
   D74        3.02776  -0.00010  -0.00834  -0.01215  -0.02048   3.00728
   D75        0.87285  -0.00007  -0.00886  -0.01376  -0.02262   0.85023
   D76       -1.14081   0.00003  -0.00872  -0.01197  -0.02069  -1.16149
   D77       -1.19915  -0.00008  -0.00894  -0.01215  -0.02109  -1.22023
   D78        2.92913  -0.00005  -0.00947  -0.01376  -0.02322   2.90590
   D79        0.91547   0.00005  -0.00933  -0.01197  -0.02129   0.89418
   D80       -1.21795   0.00014   0.00454  -0.00273   0.00181  -1.21614
   D81        0.92838   0.00012   0.00363  -0.00219   0.00144   0.92982
   D82        2.97192   0.00018   0.00419  -0.00242   0.00177   2.97368
   D83        2.83550  -0.00016   0.00347  -0.00443  -0.00096   2.83454
   D84       -1.30136  -0.00017   0.00256  -0.00389  -0.00133  -1.30269
   D85        0.74218  -0.00011   0.00312  -0.00412  -0.00100   0.74118
   D86        0.81723  -0.00005   0.00283  -0.00339  -0.00056   0.81667
   D87        2.96356  -0.00006   0.00193  -0.00286  -0.00093   2.96263
   D88       -1.27609   0.00000   0.00249  -0.00309  -0.00060  -1.27669
   D89        1.46462   0.00004   0.00142  -0.00458  -0.00317   1.46146
   D90       -2.69507   0.00003   0.00135  -0.00454  -0.00319  -2.69826
   D91       -0.62394   0.00001   0.00075  -0.00404  -0.00329  -0.62723
   D92       -0.66690   0.00002  -0.00058  -0.00212  -0.00270  -0.66960
   D93        1.45659   0.00001  -0.00064  -0.00208  -0.00272   1.45387
   D94       -2.75546  -0.00001  -0.00124  -0.00158  -0.00282  -2.75828
   D95       -2.68551   0.00011   0.00066  -0.00211  -0.00145  -2.68695
   D96       -0.56202   0.00010   0.00059  -0.00206  -0.00147  -0.56349
   D97        1.50912   0.00007   0.00000  -0.00157  -0.00157   1.50755
   D98       -1.23698   0.00003  -0.00173   0.00330   0.00156  -1.23541
   D99        1.92083   0.00002  -0.00157   0.00273   0.00117   1.92200
   D100       2.89601   0.00002  -0.00156   0.00347   0.00191   2.89792
   D101      -0.22936   0.00001  -0.00139   0.00290   0.00151  -0.22785
   D102       0.83964   0.00003  -0.00144   0.00314   0.00171   0.84135
   D103      -2.28574   0.00002  -0.00127   0.00258   0.00131  -2.28443
   D104      -0.99901   0.00001   0.00003  -0.00056  -0.00053  -0.99954
   D105      -3.08611   0.00002  -0.00038  -0.00030  -0.00068  -3.08679
   D106       1.10333   0.00002  -0.00026  -0.00044  -0.00071   1.10263
   D107      -3.11091   0.00000   0.00008  -0.00075  -0.00067  -3.11157
   D108       1.08518   0.00001  -0.00032  -0.00049  -0.00081   1.08437
   D109      -1.00856   0.00000  -0.00021  -0.00063  -0.00084  -1.00940
   D110       1.09415   0.00005   0.00056  -0.00092  -0.00036   1.09378
   D111      -0.99295   0.00005   0.00015  -0.00066  -0.00051  -0.99346
   D112      -3.08670   0.00005   0.00027  -0.00081  -0.00054  -3.08724
   D113       1.09969   0.00001  -0.00018  -0.00082  -0.00099   1.09870
   D114      -3.09133   0.00001  -0.00011  -0.00093  -0.00104  -3.09237
   D115      -1.00157   0.00001  -0.00012  -0.00087  -0.00099  -1.00256
   D116      -3.05524   0.00000   0.00027  -0.00102  -0.00075  -3.05599
   D117      -0.96308  -0.00001   0.00033  -0.00112  -0.00079  -0.96387
   D118       1.12669   0.00000   0.00033  -0.00107  -0.00074   1.12594
   D119      -0.97667  -0.00001   0.00017  -0.00116  -0.00100  -0.97766
   D120       1.11550  -0.00001   0.00023  -0.00127  -0.00104   1.11445
   D121      -3.07792  -0.00001   0.00023  -0.00122  -0.00099  -3.07892
   D122      -3.12837  -0.00001  -0.00016  -0.00039  -0.00055  -3.12892
   D123       0.01466   0.00000  -0.00063  -0.00006  -0.00070   0.01396
   D124      -0.00280   0.00000  -0.00032   0.00016  -0.00016  -0.00296
   D125       3.14023   0.00001  -0.00080   0.00049  -0.00031   3.13992
   D126       3.12747   0.00001   0.00020   0.00026   0.00046   3.12793
   D127      -0.01532   0.00001   0.00029   0.00028   0.00057  -0.01475
   D128       0.00198   0.00000   0.00036  -0.00030   0.00006   0.00204
   D129      -3.14081   0.00000   0.00045  -0.00028   0.00017  -3.14064
   D130       2.01920   0.00001   0.00137  -0.00525  -0.00388   2.01532
   D131      -0.08077   0.00001   0.00100  -0.00535  -0.00435  -0.08512
   D132      -2.16832   0.00002   0.00137  -0.00527  -0.00390  -2.17222
   D133      -0.01358   0.00000   0.00131  -0.00492  -0.00360  -0.01719
   D134      -2.11356   0.00000   0.00094  -0.00502  -0.00407  -2.11763
   D135       2.08208   0.00001   0.00131  -0.00494  -0.00362   2.07846
   D136      -2.14690  -0.00006   0.00089  -0.00552  -0.00463  -2.15153
   D137       2.03631  -0.00006   0.00052  -0.00562  -0.00510   2.03121
   D138      -0.05124  -0.00005   0.00089  -0.00554  -0.00465  -0.05589
   D139      -2.05395  -0.00001  -0.00156   0.00440   0.00284  -2.05111
   D140       2.17976  -0.00002  -0.00153   0.00439   0.00286   2.18262
   D141       0.01613  -0.00002  -0.00139   0.00428   0.00289   0.01902
   D142      -0.05324  -0.00001  -0.00159   0.00404   0.00245  -0.05079
   D143      -2.10272  -0.00001  -0.00155   0.00403   0.00248  -2.10024
   D144       2.01683  -0.00002  -0.00141   0.00392   0.00251   2.01934
   D145       2.08599   0.00006  -0.00111   0.00452   0.00341   2.08940
   D146       0.03651   0.00006  -0.00107   0.00451   0.00344   0.03994
   D147      -2.12712   0.00006  -0.00093   0.00440   0.00346  -2.12366
   D148       3.07043  -0.00003  -0.00055   0.00159   0.00104   3.07147
   D149      -0.04736  -0.00004  -0.00059   0.00168   0.00109  -0.04627
   D150       0.01026   0.00004  -0.00020   0.00098   0.00078   0.01104
   D151      -3.10753   0.00003  -0.00024   0.00106   0.00083  -3.10670
   D152      -3.06881   0.00003   0.00108  -0.00188  -0.00080  -3.06960
   D153       0.06483  -0.00001   0.00037  -0.00120  -0.00083   0.06400
   D154      -0.01032  -0.00003   0.00068  -0.00122  -0.00054  -0.01087
   D155       3.12331  -0.00007  -0.00003  -0.00054  -0.00058   3.12273
   D156       0.07622   0.00001  -0.00063   0.00427   0.00364   0.07987
   D157       2.13041   0.00000  -0.00049   0.00407   0.00358   2.13398
   D158      -1.99057   0.00001  -0.00060   0.00422   0.00361  -1.98696
   D159       2.17131  -0.00001  -0.00032   0.00419   0.00387   2.17519
   D160      -2.05769  -0.00001  -0.00019   0.00400   0.00381  -2.05388
   D161       0.10452   0.00000  -0.00030   0.00414   0.00384   0.10836
   D162      -2.00672   0.00002  -0.00060   0.00452   0.00392  -2.00280
   D163       0.04746   0.00001  -0.00046   0.00432   0.00386   0.05131
   D164       2.20967   0.00002  -0.00057   0.00446   0.00389   2.21356
   D165       0.00177   0.00000   0.00006   0.00005   0.00011   0.00188
   D166      -3.13824   0.00000  -0.00002   0.00024   0.00022  -3.13801
   D167      -3.14126  -0.00001   0.00054  -0.00028   0.00026  -3.14100
   D168       0.00192   0.00000   0.00046  -0.00009   0.00037   0.00230
   D169      -0.00013   0.00000  -0.00015   0.00023   0.00009  -0.00005
   D170       3.13963   0.00000  -0.00006   0.00014   0.00009   3.13971
   D171      -3.14053   0.00000  -0.00023   0.00020  -0.00003  -3.14056
   D172      -0.00077   0.00000  -0.00014   0.00012  -0.00002  -0.00080
   D173      -0.00167  -0.00002  -0.00007   0.00014   0.00007  -0.00160
   D174      -3.13733  -0.00001  -0.00013   0.00024   0.00011  -3.13722
   D175       3.11600  -0.00001  -0.00003   0.00006   0.00003   3.11603
   D176      -0.01966   0.00000  -0.00009   0.00015   0.00006  -0.01960
   D177       0.00185   0.00000  -0.00088   0.00034  -0.00054   0.00131
   D178      -3.13981  -0.00003  -0.00056   0.00005  -0.00051  -3.14033
   D179      -3.13186   0.00004  -0.00018  -0.00033  -0.00051  -3.13237
   D180       0.00966   0.00001   0.00014  -0.00062  -0.00048   0.00918
   D181       0.00011   0.00000   0.00016  -0.00012   0.00004   0.00014
   D182      -3.14049   0.00000  -0.00001   0.00013   0.00013  -3.14036
   D183       3.14010   0.00000   0.00024  -0.00032  -0.00008   3.14003
   D184      -0.00049   0.00000   0.00008  -0.00006   0.00002  -0.00048
   D185      -0.00092   0.00000  -0.00012  -0.00002  -0.00013  -0.00106
   D186       3.13967   0.00000   0.00005  -0.00027  -0.00023   3.13945
   D187      -3.14067   0.00000  -0.00021   0.00007  -0.00014  -3.14081
   D188      -0.00008   0.00000  -0.00004  -0.00019  -0.00023  -0.00031
   D189       3.09751   0.00000  -0.00039  -0.00209  -0.00248   3.09503
   D190      -0.00697  -0.00001  -0.00012  -0.00103  -0.00115  -0.00812
   D191      -0.05004  -0.00002  -0.00033  -0.00218  -0.00251  -0.05255
   D192       3.12867  -0.00002  -0.00006  -0.00113  -0.00118   3.12749
   D193      -3.09756   0.00001   0.00086   0.00186   0.00272  -3.09485
   D194       0.00689   0.00002   0.00058   0.00080   0.00138   0.00826
   D195       0.04410   0.00004   0.00054   0.00214   0.00269   0.04679
   D196      -3.13463   0.00004   0.00026   0.00109   0.00135  -3.13328
         Item               Value     Threshold  Converged?
 Maximum Force            0.001186     0.000450     NO 
 RMS     Force            0.000188     0.000300     YES
 Maximum Displacement     0.104440     0.001800     NO 
 RMS     Displacement     0.029533     0.001200     NO 
 Predicted change in Energy=-3.789441D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.290352   -1.768703   -0.560852
      2         15           0       -0.421603   -1.253469    2.560002
      3          8           0        0.123555   -0.994945    1.053773
      4          8           0        3.816172   -0.350005   -0.524541
      5          8           0        7.200468   -0.367828   -0.649614
      6          8           0       -4.075938   -2.487285   -1.488985
      7          8           0       -3.237632   -2.336628    0.736377
      8          8           0       -0.912409   -2.754999    2.530344
      9          8           0        0.947181   -1.301437    3.344271
     10          8           0        2.892968    0.055322    1.508461
     11          8           0       -1.444439   -0.280204    2.922889
     12          7           0       -1.757944   -1.623574   -1.142825
     13          7           0        1.838545    0.796944   -0.470681
     14          7           0       -5.421566    3.693999   -0.246256
     15          6           0       -0.455604    0.040805    0.301938
     16          6           0        0.590850    1.193828    0.139262
     17          6           0       -0.925462   -0.457467   -1.085539
     18          6           0       -1.213823   -2.737919   -1.889913
     19          6           0       -0.067718    2.364402   -0.614593
     20          6           0       -0.118698   -3.550687   -1.178356
     21          6           0        0.691872    3.632633   -0.448346
     22          6           0        4.981903   -0.858903    0.146538
     23          6           0       -3.835881   -0.203547   -0.461550
     24          6           0       -0.729930   -4.587162   -0.261297
     25          6           0        0.758750   -4.219400   -2.216323
     26          6           0        5.479878   -2.052226   -0.675931
     27          6           0        2.810892    0.165060    0.270695
     28          6           0        6.106237    0.185483    0.082080
     29          6           0        6.850466   -1.642532   -1.199203
     30          6           0        0.696943    4.291430    0.787653
     31          6           0        1.390965    4.188888   -1.525057
     32          6           0       -4.364806    0.432136   -1.598310
     33          6           0       -3.882930    0.494437    0.757993
     34          6           0        1.394846    5.487330    0.942945
     35          6           0        2.087651    5.386349   -1.367185
     36          6           0       -4.903927    1.701753   -1.543614
     37          6           0       -4.416379    1.766987    0.845582
     38          6           0        2.091365    6.036802   -0.133865
     39          6           0       -4.938982    2.409884   -0.309239
     40          1           0       -1.340992    0.466191    0.867650
     41          1           0        0.846112    1.559148    1.182941
     42          1           0       -0.008740   -0.639253   -1.715097
     43          1           0       -1.498100    0.406109   -1.543238
     44          1           0       -2.061976   -3.436332   -2.157406
     45          1           0       -0.792578   -2.348494   -2.863185
     46          1           0       -0.170951    2.118750   -1.705327
     47          1           0       -1.102844    2.496842   -0.196786
     48          1           0        0.518357   -2.853367   -0.562417
     49          1           0        1.862471    0.681950   -1.457262
     50          1           0        4.733624   -1.141313    1.202644
     51          1           0       -1.403327   -4.100898    0.487522
     52          1           0        0.072583   -5.131935    0.291883
     53          1           0       -1.324496   -5.331292   -0.844836
     54          1           0        1.283003   -3.456835   -2.840983
     55          1           0        1.527386   -4.854353   -1.713482
     56          1           0        0.148380   -4.869951   -2.888176
     57          1           0        4.776742   -2.273965   -1.516627
     58          1           0        5.549060   -2.961052   -0.030049
     59          1           0        6.495034    0.438203    1.101254
     60          1           0        5.775342    1.114565   -0.449098
     61          1           0        7.656868   -2.353539   -0.884633
     62          1           0        6.856506   -1.534809   -2.314574
     63          1           0        0.147935    3.860682    1.638809
     64          1           0        1.393025    3.680478   -2.500545
     65          1           0       -4.367196   -0.114122   -2.559558
     66          1           0       -3.490714    0.016106    1.680546
     67          1           0        1.396961    5.997197    1.917717
     68          1           0        2.636311    5.816376   -2.217984
     69          1           0       -5.311521    2.162636   -2.455317
     70          1           0       -4.432780    2.278888    1.819948
     71          1           0        2.642791    6.980167   -0.009720
     72          1           0       -1.835430   -2.903583    2.296263
     73          1           0        1.751709   -1.149605    2.840501
     74          1           0       -5.587452    4.095821    0.643370
     75          1           0       -5.934930    4.048176   -1.014827
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0992309      0.0668658      0.0491404
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.5971697090 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692654775655     A.U. after   12 cycles
             Convg  =    0.7155D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000104072    0.000347847    0.000509688
      2       15           0.000046108   -0.000823559   -0.000277324
      3        8          -0.000037826    0.000317239    0.000601519
      4        8          -0.000054871    0.000142462   -0.000165417
      5        8          -0.000032638   -0.000006461    0.000019309
      6        8          -0.000239755   -0.000142669    0.000098830
      7        8           0.000081221   -0.000020145   -0.000377286
      8        8          -0.000092455    0.000138796    0.000092525
      9        8           0.000087890    0.000426407   -0.000065667
     10        8           0.000072380   -0.000094676   -0.000381635
     11        8          -0.000103257    0.000041089    0.000011615
     12        7           0.000063634   -0.000004783   -0.000322560
     13        7          -0.000156498   -0.000413474    0.000396077
     14        7          -0.000130853   -0.000051408   -0.000060663
     15        6          -0.000153738   -0.000271054   -0.000250405
     16        6           0.000042771    0.000195573   -0.000039224
     17        6           0.000133139   -0.000077140    0.000171730
     18        6          -0.000060739    0.000022572    0.000008581
     19        6           0.000098414   -0.000002920   -0.000113458
     20        6          -0.000061510   -0.000089858   -0.000172947
     21        6          -0.000092925   -0.000007320    0.000033252
     22        6           0.000038357   -0.000179077   -0.000050385
     23        6           0.000121022   -0.000180448   -0.000262290
     24        6           0.000144311    0.000108853    0.000036591
     25        6           0.000040825   -0.000087108    0.000038407
     26        6          -0.000019296    0.000083733    0.000084063
     27        6           0.000036172    0.000132768    0.000460494
     28        6          -0.000058577    0.000010263    0.000041624
     29        6           0.000028089   -0.000009885   -0.000086255
     30        6          -0.000015144    0.000002534    0.000003628
     31        6           0.000043618    0.000005925   -0.000037907
     32        6           0.000015789    0.000108498    0.000065447
     33        6          -0.000042775    0.000068705   -0.000005025
     34        6          -0.000007089   -0.000007056    0.000024565
     35        6          -0.000018544   -0.000018620    0.000028649
     36        6           0.000007952   -0.000121128    0.000043770
     37        6          -0.000004134   -0.000087498   -0.000004152
     38        6          -0.000016746   -0.000011162   -0.000028096
     39        6           0.000051895    0.000095369   -0.000019864
     40        1          -0.000260185   -0.000065582    0.000073756
     41        1           0.000064411    0.000155446    0.000036662
     42        1          -0.000138068    0.000003552   -0.000103194
     43        1          -0.000102301    0.000063308   -0.000031965
     44        1           0.000090630    0.000078134    0.000034047
     45        1           0.000003762    0.000002869    0.000060045
     46        1           0.000051366    0.000057983    0.000097438
     47        1           0.000018113   -0.000029431   -0.000063038
     48        1          -0.000007936    0.000003372    0.000034691
     49        1           0.000226459    0.000192177   -0.000294212
     50        1           0.000038419    0.000021096    0.000069269
     51        1           0.000012927   -0.000031689    0.000030569
     52        1          -0.000001186    0.000017755    0.000045263
     53        1          -0.000050448    0.000024580   -0.000010597
     54        1          -0.000017769   -0.000026364   -0.000020453
     55        1          -0.000021717    0.000038131   -0.000003179
     56        1           0.000005845    0.000018691   -0.000033553
     57        1           0.000056545   -0.000001786   -0.000047155
     58        1          -0.000034013   -0.000043369    0.000000255
     59        1          -0.000004096    0.000023180   -0.000005032
     60        1           0.000032017   -0.000047208   -0.000012958
     61        1          -0.000021813    0.000039465   -0.000011269
     62        1          -0.000005081   -0.000012860    0.000016228
     63        1           0.000014475    0.000040129    0.000039515
     64        1          -0.000004199    0.000008439    0.000001165
     65        1          -0.000000721    0.000012508   -0.000012533
     66        1           0.000111946   -0.000016428    0.000116762
     67        1           0.000004065   -0.000001688   -0.000001369
     68        1           0.000000418   -0.000005600   -0.000010004
     69        1           0.000008550    0.000002409   -0.000009829
     70        1           0.000017222    0.000017964    0.000035070
     71        1           0.000002086    0.000002671    0.000005508
     72        1          -0.000029662   -0.000001382   -0.000180571
     73        1          -0.000011420   -0.000092367    0.000062109
     74        1           0.000037128    0.000006501    0.000031826
     75        1           0.000055942    0.000004210    0.000010933
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000823559 RMS     0.000135488

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000736245 RMS     0.000111996
 Search for a local minimum.
 Step number  43 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43
 DE= -3.11D-05 DEPred=-3.79D-05 R= 8.22D-01
 SS=  1.41D+00  RLast= 1.12D-01 DXNew= 1.7026D+00 3.3722D-01
 Trust test= 8.22D-01 RLast= 1.12D-01 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00120   0.00168   0.00236   0.00269   0.00362
     Eigenvalues ---    0.00379   0.00412   0.00517   0.00626   0.00799
     Eigenvalues ---    0.00839   0.00870   0.00934   0.01226   0.01428
     Eigenvalues ---    0.01463   0.01508   0.01553   0.01567   0.01682
     Eigenvalues ---    0.01933   0.01956   0.01985   0.02122   0.02144
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02159
     Eigenvalues ---    0.02159   0.02166   0.02175   0.02253   0.02388
     Eigenvalues ---    0.02620   0.02969   0.03454   0.03501   0.03949
     Eigenvalues ---    0.04038   0.04170   0.04345   0.04599   0.04749
     Eigenvalues ---    0.04875   0.04968   0.05076   0.05178   0.05250
     Eigenvalues ---    0.05393   0.05404   0.05526   0.05589   0.05598
     Eigenvalues ---    0.05618   0.05677   0.05726   0.05762   0.05857
     Eigenvalues ---    0.05936   0.06205   0.06572   0.06628   0.06715
     Eigenvalues ---    0.07268   0.07529   0.08517   0.08581   0.09290
     Eigenvalues ---    0.09893   0.10257   0.10540   0.11022   0.11111
     Eigenvalues ---    0.11520   0.11603   0.11688   0.11889   0.12799
     Eigenvalues ---    0.13324   0.13619   0.13843   0.14100   0.14978
     Eigenvalues ---    0.15426   0.15917   0.15948   0.15966   0.15988
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16005   0.16017   0.16033
     Eigenvalues ---    0.16037   0.16094   0.16099   0.16132   0.16359
     Eigenvalues ---    0.16618   0.16771   0.17378   0.18061   0.18440
     Eigenvalues ---    0.19814   0.20532   0.20671   0.21304   0.21992
     Eigenvalues ---    0.22001   0.22005   0.22044   0.22247   0.22701
     Eigenvalues ---    0.22913   0.23345   0.23562   0.23758   0.24326
     Eigenvalues ---    0.24780   0.24960   0.24977   0.25189   0.25365
     Eigenvalues ---    0.25922   0.27376   0.28899   0.29210   0.29411
     Eigenvalues ---    0.29573   0.29914   0.30866   0.30943   0.31542
     Eigenvalues ---    0.32005   0.33115   0.33652   0.33903   0.33970
     Eigenvalues ---    0.34024   0.34076   0.34081   0.34169   0.34187
     Eigenvalues ---    0.34210   0.34222   0.34228   0.34235   0.34246
     Eigenvalues ---    0.34293   0.34315   0.34374   0.34396   0.34470
     Eigenvalues ---    0.34556   0.34710   0.34797   0.34970   0.35081
     Eigenvalues ---    0.35158   0.35177   0.35184   0.35201   0.35226
     Eigenvalues ---    0.35261   0.35273   0.35278   0.35484   0.36258
     Eigenvalues ---    0.37232   0.38511   0.39211   0.39507   0.42026
     Eigenvalues ---    0.42126   0.42334   0.43273   0.43865   0.44575
     Eigenvalues ---    0.45434   0.45530   0.45752   0.46106   0.46315
     Eigenvalues ---    0.46472   0.46474   0.46488   0.46499   0.46769
     Eigenvalues ---    0.46802   0.47417   0.47880   0.48595   0.49484
     Eigenvalues ---    0.50044   0.50504   0.51427   0.54465   0.59810
     Eigenvalues ---    0.63632   0.72423   0.75495   0.84205   0.86512
     Eigenvalues ---    0.92797   0.96675   0.98006   1.813601000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    43   42   41   40   39
 RFO step:  Lambda=-7.78392609D-06.
 DIIS coeffs:      1.10989      0.04213     -0.39905      0.14910      0.09792
 Iteration  1 RMS(Cart)=  0.01046421 RMS(Int)=  0.00001956
 Iteration  2 RMS(Cart)=  0.00004591 RMS(Int)=  0.00000491
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000491
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66909  -0.00028  -0.00012  -0.00031  -0.00043   2.66866
    R2        2.67790  -0.00033  -0.00009  -0.00027  -0.00036   2.67754
    R3        3.10975   0.00025  -0.00031   0.00023  -0.00008   3.10967
    R4        3.13784   0.00014   0.00034  -0.00012   0.00022   3.13806
    R5        3.06623  -0.00044   0.00007  -0.00015  -0.00008   3.06615
    R6        2.98575   0.00006   0.00002  -0.00009  -0.00006   2.98568
    R7        2.98250   0.00002  -0.00003  -0.00001  -0.00003   2.98247
    R8        2.75481  -0.00007  -0.00002  -0.00011  -0.00012   2.75468
    R9        2.65468   0.00013   0.00011  -0.00010   0.00001   2.65469
   R10        2.71770  -0.00008   0.00012  -0.00007   0.00005   2.71775
   R11        2.61048   0.00014  -0.00003   0.00014   0.00011   2.61059
   R12        2.69832   0.00002  -0.00005   0.00021   0.00016   2.69848
   R13        2.70529   0.00004  -0.00003   0.00022   0.00018   2.70547
   R14        1.82125  -0.00003  -0.00031  -0.00007  -0.00038   1.82087
   R15        1.81660  -0.00003  -0.00034  -0.00012  -0.00046   1.81614
   R16        2.35333  -0.00040   0.00000  -0.00031  -0.00031   2.35302
   R17        2.70971   0.00033   0.00000   0.00012   0.00012   2.70983
   R18        2.73585   0.00002  -0.00043   0.00065   0.00023   2.73607
   R19        2.72952  -0.00017   0.00035  -0.00046  -0.00010   2.72942
   R20        2.60095  -0.00003   0.00017   0.00070   0.00087   2.60181
   R21        1.87753   0.00033   0.00005   0.00080   0.00085   1.87839
   R22        2.59506   0.00003   0.00026   0.00014   0.00040   2.59546
   R23        1.87113   0.00002   0.00007   0.00020   0.00027   1.87139
   R24        1.87043   0.00003   0.00006   0.00020   0.00027   1.87070
   R25        2.95849  -0.00039   0.00015  -0.00099  -0.00084   2.95765
   R26        2.92397   0.00020  -0.00005   0.00066   0.00061   2.92458
   R27        2.14207  -0.00006  -0.00009   0.00000  -0.00009   2.14198
   R28        2.91058   0.00000  -0.00018   0.00021   0.00002   2.91060
   R29        2.14456  -0.00002  -0.00008  -0.00009  -0.00018   2.14438
   R30        2.12942   0.00016  -0.00009   0.00032   0.00023   2.12965
   R31        2.14062  -0.00009   0.00007  -0.00004   0.00003   2.14065
   R32        2.90687  -0.00006  -0.00003   0.00005   0.00002   2.90688
   R33        2.13689   0.00011  -0.00018   0.00054   0.00035   2.13725
   R34        2.13494  -0.00005   0.00007  -0.00024  -0.00017   2.13476
   R35        2.81120   0.00006  -0.00001  -0.00002  -0.00003   2.81118
   R36        2.12180  -0.00007   0.00026  -0.00019   0.00007   2.12187
   R37        2.12423  -0.00002   0.00015   0.00003   0.00018   2.12441
   R38        2.85898   0.00019  -0.00037   0.00110   0.00074   2.85971
   R39        2.86246  -0.00001   0.00011  -0.00025  -0.00014   2.86232
   R40        2.13085   0.00002   0.00002   0.00000   0.00003   2.13087
   R41        2.64679   0.00003  -0.00002   0.00006   0.00004   2.64683
   R42        2.64390   0.00001   0.00008  -0.00002   0.00006   2.64396
   R43        2.89594   0.00003  -0.00007   0.00038   0.00030   2.89625
   R44        2.90245   0.00003  -0.00005   0.00032   0.00027   2.90272
   R45        2.11848   0.00007  -0.00016   0.00022   0.00006   2.11854
   R46        2.65645  -0.00004   0.00003  -0.00015  -0.00012   2.65632
   R47        2.65685   0.00010   0.00000  -0.00003  -0.00003   2.65682
   R48        2.11332   0.00004  -0.00003   0.00023   0.00020   2.11352
   R49        2.11008   0.00002  -0.00007   0.00014   0.00007   2.11015
   R50        2.11088  -0.00002   0.00000   0.00006   0.00006   2.11094
   R51        2.10986   0.00004  -0.00003   0.00009   0.00006   2.10992
   R52        2.11009   0.00004  -0.00005   0.00011   0.00006   2.11015
   R53        2.11037   0.00003  -0.00002   0.00008   0.00006   2.11043
   R54        2.87845   0.00004  -0.00011   0.00031   0.00020   2.87865
   R55        2.11306   0.00007  -0.00008   0.00021   0.00013   2.11320
   R56        2.11101  -0.00004   0.00010  -0.00003   0.00006   2.11108
   R57        2.11594   0.00000   0.00003   0.00006   0.00009   2.11603
   R58        2.11686   0.00005  -0.00005   0.00016   0.00011   2.11698
   R59        2.11681   0.00004  -0.00004   0.00013   0.00010   2.11690
   R60        2.11758  -0.00001   0.00005   0.00002   0.00008   2.11766
   R61        2.63301   0.00002  -0.00003   0.00003   0.00000   2.63301
   R62        2.07992   0.00006   0.00002   0.00013   0.00015   2.08007
   R63        2.63494   0.00004   0.00002   0.00005   0.00007   2.63501
   R64        2.07875   0.00000   0.00002   0.00001   0.00003   2.07878
   R65        2.60862   0.00008   0.00002   0.00006   0.00008   2.60871
   R66        2.08932   0.00002  -0.00002   0.00004   0.00003   2.08935
   R67        2.61276   0.00007   0.00007   0.00004   0.00010   2.61287
   R68        2.09899   0.00002   0.00002  -0.00003   0.00000   2.09899
   R69        2.63654   0.00003   0.00003   0.00005   0.00008   2.63662
   R70        2.07883   0.00000   0.00001   0.00001   0.00002   2.07885
   R71        2.63492   0.00001  -0.00002   0.00002   0.00000   2.63492
   R72        2.07854   0.00001  -0.00001   0.00004   0.00003   2.07856
   R73        2.69003  -0.00005   0.00010  -0.00021  -0.00011   2.68992
   R74        2.07848   0.00001   0.00001   0.00005   0.00006   2.07854
   R75        2.68583   0.00000   0.00000  -0.00016  -0.00016   2.68568
   R76        2.08016   0.00002   0.00000   0.00007   0.00007   2.08023
   R77        2.07820   0.00000  -0.00002   0.00001  -0.00001   2.07820
    A1        2.00241   0.00003  -0.00032   0.00022  -0.00009   2.00232
    A2        1.90754  -0.00027  -0.00004  -0.00011  -0.00015   1.90739
    A3        1.91359  -0.00027   0.00037  -0.00077  -0.00039   1.91320
    A4        1.90122  -0.00008  -0.00011   0.00032   0.00021   1.90143
    A5        1.91266   0.00015  -0.00017   0.00033   0.00015   1.91281
    A6        1.81724   0.00049   0.00033  -0.00001   0.00032   1.81756
    A7        1.81148  -0.00034  -0.00009  -0.00095  -0.00103   1.81045
    A8        1.74644   0.00028   0.00129   0.00102   0.00231   1.74874
    A9        1.93954   0.00007  -0.00083   0.00018  -0.00065   1.93889
   A10        1.82332  -0.00036  -0.00167  -0.00251  -0.00418   1.81914
   A11        2.00556   0.00021   0.00064   0.00190   0.00254   2.00810
   A12        2.10030   0.00008   0.00063   0.00006   0.00069   2.10099
   A13        2.06664  -0.00026  -0.00061   0.00069   0.00008   2.06671
   A14        2.04114  -0.00012   0.00023  -0.00037  -0.00014   2.04100
   A15        1.93308   0.00001  -0.00002   0.00009   0.00007   1.93315
   A16        2.03597   0.00002   0.00092   0.00039   0.00131   2.03728
   A17        2.04949   0.00003  -0.00015   0.00028   0.00013   2.04962
   A18        2.21208   0.00069  -0.00028  -0.00075  -0.00101   2.21107
   A19        2.05398  -0.00041   0.00043   0.00050   0.00094   2.05492
   A20        2.01348  -0.00029  -0.00022   0.00042   0.00022   2.01370
   A21        2.10475   0.00022   0.00002  -0.00133  -0.00136   2.10339
   A22        2.06227  -0.00014  -0.00082  -0.00169  -0.00256   2.05971
   A23        2.05412  -0.00010  -0.00080  -0.00168  -0.00253   2.05159
   A24        2.07095  -0.00001  -0.00031  -0.00112  -0.00140   2.06954
   A25        2.07289  -0.00002  -0.00031  -0.00114  -0.00143   2.07145
   A26        2.05506   0.00000  -0.00038  -0.00118  -0.00153   2.05352
   A27        1.89975   0.00024   0.00058  -0.00033   0.00025   1.90000
   A28        1.94730   0.00008  -0.00044   0.00095   0.00051   1.94782
   A29        1.90881  -0.00018  -0.00007  -0.00018  -0.00025   1.90855
   A30        1.92513  -0.00037  -0.00049   0.00002  -0.00047   1.92466
   A31        1.87294  -0.00006  -0.00002  -0.00096  -0.00098   1.87196
   A32        1.90835   0.00028   0.00045   0.00043   0.00088   1.90923
   A33        2.00303   0.00007   0.00025   0.00039   0.00064   2.00367
   A34        1.95142  -0.00008  -0.00004  -0.00021  -0.00025   1.95117
   A35        1.85721   0.00006   0.00033  -0.00046  -0.00013   1.85708
   A36        1.90159  -0.00006  -0.00034  -0.00008  -0.00042   1.90117
   A37        1.86698  -0.00004  -0.00027  -0.00034  -0.00061   1.86637
   A38        1.87722   0.00006   0.00007   0.00072   0.00079   1.87801
   A39        2.06463   0.00074  -0.00015   0.00111   0.00097   2.06560
   A40        1.89526  -0.00023   0.00027  -0.00063  -0.00036   1.89490
   A41        1.88635  -0.00013   0.00002   0.00031   0.00034   1.88669
   A42        1.88168  -0.00032  -0.00014  -0.00009  -0.00022   1.88145
   A43        1.84453  -0.00015   0.00036  -0.00034   0.00002   1.84455
   A44        1.88441   0.00006  -0.00042  -0.00049  -0.00091   1.88350
   A45        2.02146   0.00006  -0.00038   0.00043   0.00005   2.02151
   A46        1.89185   0.00002  -0.00045   0.00122   0.00076   1.89261
   A47        1.89587  -0.00007   0.00064  -0.00093  -0.00029   1.89558
   A48        1.89343  -0.00006  -0.00008   0.00032   0.00023   1.89366
   A49        1.89144   0.00001   0.00036  -0.00110  -0.00073   1.89071
   A50        1.86374   0.00003  -0.00007   0.00003  -0.00003   1.86371
   A51        1.95509  -0.00016   0.00025  -0.00024   0.00001   1.95509
   A52        1.92677   0.00001   0.00001  -0.00013  -0.00012   1.92665
   A53        1.87692   0.00007  -0.00017   0.00032   0.00014   1.87706
   A54        1.91987   0.00012  -0.00001   0.00058   0.00058   1.92044
   A55        1.90521   0.00002  -0.00007  -0.00020  -0.00027   1.90494
   A56        1.87777  -0.00006  -0.00002  -0.00035  -0.00037   1.87740
   A57        1.93344  -0.00005  -0.00014   0.00038   0.00024   1.93368
   A58        1.90570  -0.00001   0.00007  -0.00045  -0.00037   1.90533
   A59        1.90513   0.00002  -0.00001  -0.00025  -0.00026   1.90487
   A60        1.92511   0.00006   0.00003   0.00044   0.00047   1.92558
   A61        1.89738   0.00000  -0.00014   0.00016   0.00002   1.89740
   A62        1.89658  -0.00001   0.00020  -0.00030  -0.00010   1.89648
   A63        2.09608  -0.00005   0.00022  -0.00011   0.00011   2.09619
   A64        2.10375   0.00003  -0.00008   0.00001  -0.00007   2.10368
   A65        2.08324   0.00002  -0.00013   0.00009  -0.00004   2.08320
   A66        1.86346   0.00000  -0.00001   0.00007   0.00006   1.86353
   A67        1.91046   0.00002  -0.00012   0.00010  -0.00002   1.91044
   A68        1.92753  -0.00001   0.00000  -0.00018  -0.00018   1.92736
   A69        1.84325  -0.00001   0.00001  -0.00007  -0.00005   1.84320
   A70        1.96211   0.00000   0.00001   0.00002   0.00003   1.96214
   A71        1.95299   0.00000   0.00010   0.00006   0.00016   1.95315
   A72        2.09613  -0.00008   0.00011  -0.00003   0.00008   2.09621
   A73        2.13037   0.00010  -0.00013  -0.00009  -0.00022   2.13015
   A74        2.05370  -0.00002   0.00002   0.00007   0.00009   2.05379
   A75        1.92972  -0.00003  -0.00008   0.00006  -0.00002   1.92969
   A76        1.92216   0.00005  -0.00007   0.00020   0.00013   1.92228
   A77        1.93347   0.00000   0.00004   0.00022   0.00026   1.93373
   A78        1.88934  -0.00002   0.00016  -0.00043  -0.00026   1.88908
   A79        1.89541   0.00002  -0.00009   0.00017   0.00008   1.89550
   A80        1.89267  -0.00003   0.00005  -0.00025  -0.00020   1.89247
   A81        1.93249  -0.00001   0.00002  -0.00009  -0.00006   1.93243
   A82        1.91899   0.00001  -0.00002  -0.00003  -0.00005   1.91894
   A83        1.93137   0.00004  -0.00007   0.00009   0.00002   1.93139
   A84        1.89348   0.00000  -0.00002   0.00003   0.00001   1.89349
   A85        1.89433  -0.00001   0.00004   0.00000   0.00004   1.89437
   A86        1.89220  -0.00002   0.00005  -0.00001   0.00005   1.89225
   A87        1.84141   0.00002  -0.00001   0.00003   0.00003   1.84144
   A88        1.93220  -0.00001  -0.00004   0.00004  -0.00001   1.93220
   A89        1.92126   0.00000   0.00001  -0.00002  -0.00001   1.92125
   A90        1.93999  -0.00001   0.00014  -0.00008   0.00005   1.94005
   A91        1.94091  -0.00001   0.00008  -0.00006   0.00002   1.94092
   A92        1.88842   0.00001  -0.00017   0.00009  -0.00008   1.88834
   A93        2.08444  -0.00001  -0.00011  -0.00012  -0.00023   2.08421
   A94        1.95541  -0.00007  -0.00011  -0.00002  -0.00012   1.95529
   A95        2.24259   0.00008   0.00020   0.00006   0.00027   2.24286
   A96        1.89546   0.00001  -0.00001  -0.00001  -0.00002   1.89543
   A97        1.86271   0.00000   0.00002  -0.00002   0.00000   1.86271
   A98        1.88050   0.00001   0.00001   0.00004   0.00005   1.88055
   A99        1.94922  -0.00001  -0.00003  -0.00001  -0.00004   1.94918
   A100       1.94726  -0.00002   0.00005  -0.00010  -0.00006   1.94721
   A101       1.92515   0.00002  -0.00003   0.00010   0.00007   1.92522
   A102       1.90456  -0.00002   0.00003  -0.00013  -0.00010   1.90446
   A103       1.85601   0.00001  -0.00001  -0.00002  -0.00003   1.85598
   A104       1.87047   0.00000   0.00002   0.00001   0.00003   1.87049
   A105       1.96121   0.00000   0.00004   0.00004   0.00008   1.96129
   A106       1.95265   0.00001  -0.00006   0.00007   0.00000   1.95266
   A107       1.91416   0.00000  -0.00001   0.00002   0.00001   1.91418
   A108       2.09888  -0.00001   0.00008  -0.00004   0.00004   2.09892
   A109       2.09041  -0.00001  -0.00003   0.00001  -0.00002   2.09039
   A110       2.09389   0.00001  -0.00005   0.00003  -0.00002   2.09387
   A111       2.09899  -0.00002   0.00008  -0.00008   0.00000   2.09898
   A112       2.09397   0.00001   0.00009   0.00001   0.00010   2.09406
   A113       2.09023   0.00002  -0.00017   0.00008  -0.00009   2.09014
   A114       2.13036   0.00004  -0.00004  -0.00002  -0.00005   2.13031
   A115       2.07197  -0.00003   0.00004  -0.00007  -0.00002   2.07195
   A116       2.08061  -0.00001  -0.00001   0.00009   0.00008   2.08070
   A117       2.12327  -0.00003   0.00001  -0.00008  -0.00007   2.12320
   A118       2.08846   0.00010  -0.00011   0.00025   0.00014   2.08859
   A119       2.07143  -0.00007   0.00010  -0.00018  -0.00008   2.07136
   A120       2.09678   0.00000   0.00003  -0.00002   0.00001   2.09679
   A121       2.09155   0.00000   0.00005  -0.00001   0.00005   2.09160
   A122       2.09485   0.00000  -0.00008   0.00002  -0.00006   2.09479
   A123       2.09683   0.00001   0.00000   0.00004   0.00004   2.09686
   A124       2.09141  -0.00001  -0.00009  -0.00003  -0.00012   2.09129
   A125       2.09495   0.00000   0.00009  -0.00001   0.00008   2.09503
   A126       2.09613  -0.00002   0.00004  -0.00008  -0.00004   2.09609
   A127       2.09125   0.00000   0.00004   0.00002   0.00006   2.09131
   A128       2.09579   0.00002  -0.00008   0.00006  -0.00002   2.09577
   A129       2.10217   0.00001   0.00000  -0.00005  -0.00005   2.10213
   A130       2.08270  -0.00002   0.00001  -0.00006  -0.00005   2.08266
   A131       2.09831   0.00001  -0.00001   0.00011   0.00009   2.09840
   A132       2.09165   0.00000  -0.00005   0.00001  -0.00004   2.09161
   A133       2.09558  -0.00001  -0.00005  -0.00003  -0.00007   2.09551
   A134       2.09595   0.00000   0.00010   0.00002   0.00012   2.09607
   A135       2.11016  -0.00002  -0.00002  -0.00013  -0.00015   2.11001
   A136       2.11172   0.00000   0.00005  -0.00003   0.00001   2.11173
   A137       2.06065   0.00002  -0.00004   0.00014   0.00011   2.06076
    D1        2.41486   0.00001   0.00306   0.00034   0.00339   2.41825
    D2       -0.63036   0.00005   0.00326  -0.00184   0.00141  -0.62894
    D3       -1.66813  -0.00020   0.00256   0.00076   0.00331  -1.66482
    D4        1.56984  -0.00016   0.00276  -0.00142   0.00134   1.57117
    D5        0.37138   0.00019   0.00247   0.00128   0.00375   0.37513
    D6       -2.67384   0.00023   0.00267  -0.00090   0.00177  -2.67207
    D7       -0.58535   0.00000  -0.00052   0.00126   0.00074  -0.58461
    D8        2.47142  -0.00006  -0.00056   0.00059   0.00003   2.47145
    D9       -2.79772   0.00005  -0.00026   0.00129   0.00103  -2.79669
   D10        0.25905  -0.00001  -0.00029   0.00061   0.00032   0.25937
   D11        1.45393  -0.00018  -0.00022   0.00077   0.00055   1.45448
   D12       -1.77249  -0.00024  -0.00026   0.00010  -0.00016  -1.77265
   D13        2.12447   0.00000  -0.00237   0.00393   0.00156   2.12603
   D14       -2.27814  -0.00038  -0.00377   0.00133  -0.00243  -2.28057
   D15       -0.04046  -0.00007  -0.00262   0.00213  -0.00049  -0.04096
   D16       -1.58687   0.00013   0.00599   0.00798   0.01398  -1.57290
   D17        2.87371   0.00006   0.00517   0.00799   0.01315   2.88687
   D18        0.53452   0.00010   0.00528   0.00863   0.01391   0.54843
   D19        0.03790   0.00030   0.00699  -0.00087   0.00613   0.04403
   D20        1.90900  -0.00006   0.00689  -0.00222   0.00467   1.91366
   D21       -2.08917  -0.00006   0.00668  -0.00194   0.00473  -2.08445
   D22        1.91984   0.00010  -0.00206   0.00038  -0.00168   1.91816
   D23       -2.23489  -0.00015  -0.00256   0.00079  -0.00176  -2.23666
   D24       -0.12139   0.00014  -0.00232   0.00182  -0.00050  -0.12189
   D25        2.54283   0.00001  -0.00038   0.00048   0.00009   2.54292
   D26       -1.75307   0.00001  -0.00043   0.00049   0.00006  -1.75301
   D27        0.40468   0.00001  -0.00039   0.00051   0.00012   0.40480
   D28       -0.11696  -0.00005  -0.00158  -0.00525  -0.00683  -0.12379
   D29        2.98680  -0.00013  -0.00179  -0.00718  -0.00897   2.97784
   D30        0.10484   0.00000   0.00001   0.00004   0.00006   0.10489
   D31        2.20870  -0.00001  -0.00002   0.00002   0.00000   2.20870
   D32       -2.00694   0.00002  -0.00004   0.00015   0.00011  -2.00683
   D33       -0.11694  -0.00001   0.00013  -0.00086  -0.00073  -0.11767
   D34       -2.23625   0.00000   0.00007  -0.00082  -0.00075  -2.23700
   D35        2.00063   0.00000   0.00008  -0.00084  -0.00076   1.99987
   D36        1.14801   0.00016   0.00031   0.00260   0.00291   1.15092
   D37       -2.98490   0.00008   0.00025   0.00278   0.00303  -2.98187
   D38       -0.94488  -0.00004  -0.00009   0.00204   0.00195  -0.94293
   D39       -2.08802   0.00012   0.00014   0.00475   0.00488  -2.08314
   D40        0.06225   0.00004   0.00008   0.00492   0.00500   0.06726
   D41        2.10227  -0.00008  -0.00026   0.00418   0.00392   2.10619
   D42       -1.89035   0.00003   0.00072  -0.00221  -0.00149  -1.89184
   D43        0.24155   0.00001  -0.00001  -0.00054  -0.00055   0.24100
   D44        2.26041   0.00002   0.00001  -0.00034  -0.00033   2.26008
   D45        1.33668   0.00001   0.00091  -0.00407  -0.00316   1.33352
   D46       -2.81461  -0.00001   0.00018  -0.00241  -0.00223  -2.81684
   D47       -0.79575   0.00000   0.00020  -0.00221  -0.00201  -0.79776
   D48       -1.39712  -0.00006   0.00113   0.00322   0.00435  -1.39276
   D49        2.70895   0.00003   0.00143   0.00319   0.00461   2.71356
   D50        0.66404  -0.00003   0.00117   0.00271   0.00387   0.66792
   D51        1.36492  -0.00014  -0.00367  -0.01095  -0.01461   1.35031
   D52       -0.81221  -0.00005  -0.00337  -0.01098  -0.01435  -0.82655
   D53       -2.85711  -0.00011  -0.00363  -0.01146  -0.01509  -2.87219
   D54        2.94931   0.00001  -0.00083  -0.00527  -0.00610   2.94322
   D55       -0.23438  -0.00008  -0.00107  -0.00742  -0.00849  -0.24287
   D56        0.18556   0.00010   0.00395   0.00884   0.01279   0.19835
   D57       -2.99813   0.00001   0.00371   0.00669   0.01039  -2.98774
   D58        2.94754  -0.00004  -0.00079  -0.00373  -0.00452   2.94301
   D59       -0.23363  -0.00003  -0.00100  -0.00440  -0.00540  -0.23903
   D60        0.24471   0.00004   0.00143   0.00501   0.00645   0.25116
   D61       -2.93646   0.00005   0.00122   0.00434   0.00556  -2.93089
   D62        0.99482   0.00018  -0.00177   0.00143  -0.00033   0.99449
   D63       -3.08526   0.00007  -0.00191   0.00139  -0.00052  -3.08578
   D64       -1.06081   0.00009  -0.00215   0.00201  -0.00013  -1.06094
   D65       -1.14703   0.00015  -0.00129   0.00046  -0.00084  -1.14787
   D66        1.05607   0.00005  -0.00144   0.00042  -0.00102   1.05504
   D67        3.08052   0.00007  -0.00168   0.00104  -0.00063   3.07989
   D68        3.05879   0.00006  -0.00155   0.00051  -0.00104   3.05775
   D69       -1.02130  -0.00004  -0.00170   0.00047  -0.00123  -1.02253
   D70        1.00315  -0.00003  -0.00193   0.00109  -0.00084   1.00231
   D71        0.89354  -0.00014   0.00067  -0.00531  -0.00464   0.88890
   D72       -1.26351  -0.00010   0.00052  -0.00521  -0.00468  -1.26819
   D73        3.00795   0.00006   0.00089  -0.00444  -0.00354   3.00441
   D74        3.00728  -0.00003   0.00079  -0.00508  -0.00429   3.00298
   D75        0.85023   0.00001   0.00064  -0.00498  -0.00434   0.84589
   D76       -1.16149   0.00016   0.00101  -0.00421  -0.00320  -1.16470
   D77       -1.22023  -0.00016   0.00075  -0.00599  -0.00524  -1.22547
   D78        2.90590  -0.00012   0.00060  -0.00588  -0.00528   2.90062
   D79        0.89418   0.00003   0.00097  -0.00512  -0.00415   0.89003
   D80       -1.21614  -0.00005  -0.00086  -0.00003  -0.00090  -1.21704
   D81        0.92982   0.00000  -0.00069   0.00045  -0.00024   0.92958
   D82        2.97368  -0.00002  -0.00081   0.00014  -0.00067   2.97301
   D83        2.83454  -0.00004  -0.00090  -0.00033  -0.00123   2.83331
   D84       -1.30269   0.00001  -0.00072   0.00015  -0.00057  -1.30326
   D85        0.74118  -0.00001  -0.00085  -0.00016  -0.00100   0.74018
   D86        0.81667   0.00001  -0.00044  -0.00027  -0.00072   0.81596
   D87        2.96263   0.00006  -0.00027   0.00021  -0.00006   2.96257
   D88       -1.27669   0.00004  -0.00039  -0.00009  -0.00049  -1.27718
   D89        1.46146   0.00003  -0.00151   0.00274   0.00123   1.46269
   D90       -2.69826   0.00007  -0.00151   0.00323   0.00172  -2.69654
   D91       -0.62723   0.00005  -0.00124   0.00247   0.00123  -0.62600
   D92       -0.66960   0.00001  -0.00058   0.00059   0.00001  -0.66959
   D93        1.45387   0.00004  -0.00058   0.00108   0.00050   1.45437
   D94       -2.75828   0.00003  -0.00031   0.00032   0.00001  -2.75827
   D95       -2.68695   0.00000  -0.00065   0.00097   0.00032  -2.68664
   D96       -0.56349   0.00003  -0.00066   0.00146   0.00081  -0.56268
   D97        1.50755   0.00002  -0.00038   0.00070   0.00032   1.50786
   D98       -1.23541   0.00002   0.00251   0.00300   0.00551  -1.22990
   D99        1.92200   0.00002   0.00244   0.00340   0.00584   1.92784
   D100       2.89792   0.00003   0.00233   0.00292   0.00525   2.90317
   D101      -0.22785   0.00003   0.00226   0.00332   0.00558  -0.22228
   D102       0.84135   0.00002   0.00240   0.00312   0.00552   0.84687
   D103      -2.28443   0.00002   0.00233   0.00352   0.00585  -2.27858
   D104      -0.99954   0.00001   0.00109   0.00146   0.00256  -0.99699
   D105      -3.08679   0.00002   0.00099   0.00183   0.00282  -3.08397
   D106       1.10263   0.00002   0.00095   0.00186   0.00281   1.10544
   D107      -3.11157   0.00002   0.00107   0.00148   0.00256  -3.10901
   D108       1.08437   0.00003   0.00097   0.00185   0.00282   1.08719
   D109      -1.00940   0.00003   0.00093   0.00188   0.00281  -1.00659
   D110       1.09378   0.00000   0.00091   0.00148   0.00239   1.09617
   D111      -0.99346   0.00001   0.00080   0.00185   0.00265  -0.99081
   D112      -3.08724   0.00001   0.00077   0.00188   0.00265  -3.08458
   D113       1.09870   0.00002  -0.00008  -0.00053  -0.00062   1.09808
   D114      -3.09237   0.00001  -0.00010  -0.00057  -0.00068  -3.09305
   D115      -1.00256   0.00002  -0.00009  -0.00054  -0.00064  -1.00319
   D116      -3.05599  -0.00002  -0.00019  -0.00008  -0.00026  -3.05625
   D117      -0.96387  -0.00002  -0.00021  -0.00012  -0.00032  -0.96420
   D118       1.12594  -0.00002  -0.00020  -0.00008  -0.00028   1.12566
   D119      -0.97766   0.00001  -0.00023   0.00020  -0.00003  -0.97769
   D120       1.11445   0.00001  -0.00025   0.00016  -0.00009   1.11436
   D121      -3.07892   0.00001  -0.00024   0.00019  -0.00005  -3.07897
   D122      -3.12892   0.00000  -0.00019   0.00039   0.00020  -3.12872
   D123       0.01396   0.00001  -0.00020   0.00026   0.00005   0.01401
   D124      -0.00296   0.00000  -0.00012  -0.00001  -0.00013  -0.00308
   D125       3.13992   0.00001  -0.00014  -0.00013  -0.00027   3.13965
   D126       3.12793   0.00000   0.00012  -0.00034  -0.00022   3.12771
   D127      -0.01475  -0.00001   0.00018  -0.00050  -0.00032  -0.01507
   D128       0.00204   0.00000   0.00005   0.00005   0.00010   0.00215
   D129      -3.14064   0.00000   0.00011  -0.00011   0.00000  -3.14063
   D130       2.01532   0.00000   0.00009  -0.00112  -0.00103   2.01429
   D131      -0.08512   0.00001  -0.00005  -0.00106  -0.00111  -0.08623
   D132      -2.17222   0.00000   0.00019  -0.00118  -0.00100  -2.17321
   D133      -0.01719  -0.00001   0.00022  -0.00123  -0.00101  -0.01820
   D134      -2.11763  -0.00001   0.00008  -0.00118  -0.00109  -2.11872
   D135       2.07846  -0.00002   0.00032  -0.00130  -0.00098   2.07748
   D136      -2.15153  -0.00001   0.00009  -0.00128  -0.00119  -2.15272
   D137       2.03121  -0.00001  -0.00005  -0.00122  -0.00127   2.02995
   D138      -0.05589  -0.00002   0.00019  -0.00134  -0.00116  -0.05704
   D139      -2.05111   0.00000  -0.00009   0.00068   0.00059  -2.05052
   D140       2.18262   0.00001  -0.00009   0.00072   0.00062   2.18325
   D141       0.01902   0.00000  -0.00006   0.00066   0.00060   0.01962
   D142      -0.05079   0.00001  -0.00015   0.00078   0.00063  -0.05016
   D143      -2.10024   0.00001  -0.00015   0.00081   0.00066  -2.09958
   D144       2.01934   0.00001  -0.00012   0.00076   0.00064   2.01998
   D145       2.08940   0.00001  -0.00008   0.00080   0.00072   2.09011
   D146       0.03994   0.00001  -0.00008   0.00083   0.00076   0.04070
   D147      -2.12366   0.00001  -0.00005   0.00078   0.00073  -2.12293
   D148       3.07147  -0.00002   0.00025   0.00016   0.00041   3.07188
   D149      -0.04627  -0.00003   0.00024  -0.00011   0.00013  -0.04614
   D150       0.01104   0.00004   0.00029   0.00082   0.00111   0.01215
   D151      -3.10670   0.00002   0.00028   0.00055   0.00082  -3.10588
   D152      -3.06960   0.00004  -0.00029   0.00014  -0.00015  -3.06975
   D153       0.06400  -0.00004  -0.00035  -0.00130  -0.00165   0.06235
   D154      -0.01087  -0.00003  -0.00032  -0.00052  -0.00084  -0.01171
   D155       3.12273  -0.00010  -0.00038  -0.00197  -0.00234   3.12039
   D156       0.07987   0.00001  -0.00022   0.00130   0.00108   0.08095
   D157       2.13398   0.00001  -0.00019   0.00121   0.00102   2.13501
   D158      -1.98696   0.00001  -0.00022   0.00133   0.00111  -1.98585
   D159       2.17519   0.00001  -0.00020   0.00132   0.00112   2.17631
   D160      -2.05388   0.00000  -0.00017   0.00124   0.00107  -2.05282
   D161       0.10836   0.00001  -0.00020   0.00135   0.00115   0.10951
   D162      -2.00280   0.00001  -0.00027   0.00134   0.00107  -2.00173
   D163       0.05131   0.00001  -0.00024   0.00125   0.00101   0.05233
   D164       2.21356   0.00001  -0.00027   0.00137   0.00110   2.21466
   D165       0.00188   0.00000   0.00009  -0.00005   0.00004   0.00191
   D166      -3.13801   0.00000   0.00016  -0.00016   0.00000  -3.13801
   D167      -3.14100  -0.00001   0.00010   0.00008   0.00018  -3.14082
   D168       0.00230  -0.00001   0.00017  -0.00003   0.00014   0.00244
   D169      -0.00005   0.00000   0.00005  -0.00004   0.00001  -0.00004
   D170       3.13971   0.00000   0.00002   0.00003   0.00006   3.13977
   D171      -3.14056   0.00000  -0.00001   0.00012   0.00011  -3.14045
   D172      -0.00080   0.00000  -0.00003   0.00019   0.00016  -0.00064
   D173      -0.00160  -0.00002   0.00004  -0.00024  -0.00021  -0.00180
   D174      -3.13722  -0.00001   0.00008  -0.00028  -0.00020  -3.13743
   D175       3.11603  -0.00001   0.00005   0.00002   0.00008   3.11611
   D176      -0.01960   0.00000   0.00009  -0.00001   0.00008  -0.01952
   D177       0.00131   0.00000   0.00002  -0.00034  -0.00032   0.00099
   D178      -3.14033  -0.00003  -0.00024  -0.00050  -0.00074  -3.14107
   D179      -3.13237   0.00007   0.00007   0.00109   0.00117  -3.13120
   D180       0.00918   0.00005  -0.00019   0.00093   0.00074   0.00993
   D181       0.00014   0.00000   0.00001   0.00006   0.00007   0.00022
   D182      -3.14036   0.00000   0.00007  -0.00004   0.00003  -3.14033
   D183       3.14003   0.00000  -0.00006   0.00017   0.00011   3.14014
   D184      -0.00048   0.00000   0.00000   0.00007   0.00007  -0.00041
   D185      -0.00106   0.00000  -0.00008  -0.00001  -0.00010  -0.00115
   D186       3.13945   0.00000  -0.00014   0.00009  -0.00005   3.13939
   D187      -3.14081   0.00000  -0.00006  -0.00009  -0.00015  -3.14096
   D188      -0.00031   0.00000  -0.00011   0.00001  -0.00010  -0.00041
   D189       3.09503   0.00000  -0.00054  -0.00128  -0.00182   3.09321
   D190      -0.00812  -0.00001  -0.00034  -0.00062  -0.00096  -0.00908
   D191      -0.05255  -0.00001  -0.00057  -0.00125  -0.00182  -0.05437
   D192       3.12749  -0.00001  -0.00038  -0.00059  -0.00096   3.12653
   D193      -3.09485   0.00001   0.00051   0.00157   0.00208  -3.09276
   D194       0.00826   0.00002   0.00031   0.00091   0.00122   0.00948
   D195       0.04679   0.00004   0.00077   0.00173   0.00251   0.04930
   D196      -3.13328   0.00004   0.00057   0.00107   0.00165  -3.13164
         Item               Value     Threshold  Converged?
 Maximum Force            0.000736     0.000450     NO 
 RMS     Force            0.000112     0.000300     YES
 Maximum Displacement     0.041531     0.001800     NO 
 RMS     Displacement     0.010464     0.001200     NO 
 Predicted change in Energy=-1.136586D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.282514   -1.779571   -0.559598
      2         15           0       -0.413479   -1.251200    2.563525
      3          8           0        0.127568   -0.992064    1.055963
      4          8           0        3.811736   -0.346739   -0.525093
      5          8           0        7.195303   -0.355887   -0.666591
      6          8           0       -4.063108   -2.504753   -1.486462
      7          8           0       -3.226772   -2.344673    0.738532
      8          8           0       -0.899803   -2.754160    2.534266
      9          8           0        0.955704   -1.301675    3.346906
     10          8           0        2.893819    0.063792    1.508992
     11          8           0       -1.436048   -0.278454    2.928292
     12          7           0       -1.750981   -1.625942   -1.141573
     13          7           0        1.836732    0.805294   -0.469283
     14          7           0       -5.447268    3.670806   -0.257196
     15          6           0       -0.454732    0.042883    0.305443
     16          6           0        0.588484    1.198129    0.142016
     17          6           0       -0.925448   -0.454927   -1.082269
     18          6           0       -1.199186   -2.736974   -1.888201
     19          6           0       -0.074171    2.366902   -0.611078
     20          6           0       -0.097595   -3.541140   -1.176831
     21          6           0        0.681137    3.637597   -0.444254
     22          6           0        4.982001   -0.847737    0.144100
     23          6           0       -3.838583   -0.217789   -0.463742
     24          6           0       -0.700351   -4.582860   -0.259463
     25          6           0        0.785047   -4.201995   -2.215316
     26          6           0        5.479587   -2.045560   -0.672341
     27          6           0        2.808842    0.171216    0.271381
     28          6           0        6.103227    0.199343    0.067034
     29          6           0        6.846040   -1.635199   -1.206102
     30          6           0        0.689695    4.292379    0.793884
     31          6           0        1.372402    4.200400   -1.522653
     32          6           0       -4.372142    0.411733   -1.601684
     33          6           0       -3.890611    0.482159    0.754454
     34          6           0        1.383396    5.490659    0.949654
     35          6           0        2.064888    5.400274   -1.364285
     36          6           0       -4.919330    1.678055   -1.549671
     37          6           0       -4.432433    1.751406    0.839378
     38          6           0        2.072215    6.046628   -0.128828
     39          6           0       -4.958407    2.388686   -0.316922
     40          1           0       -1.339503    0.466658    0.873232
     41          1           0        0.843698    1.563123    1.185720
     42          1           0       -0.009125   -0.629398   -1.714693
     43          1           0       -1.503660    0.406656   -1.536743
     44          1           0       -2.042106   -3.441953   -2.155802
     45          1           0       -0.780547   -2.344827   -2.861398
     46          1           0       -0.177325    2.121108   -1.701825
     47          1           0       -1.109695    2.495898   -0.192924
     48          1           0        0.533847   -2.838633   -0.560983
     49          1           0        1.854439    0.679127   -1.455084
     50          1           0        4.739208   -1.123404    1.203293
     51          1           0       -1.379570   -4.102331    0.487954
     52          1           0        0.106453   -5.119282    0.295707
     53          1           0       -1.286720   -5.333532   -0.842975
     54          1           0        1.302489   -3.434722   -2.839949
     55          1           0        1.559330   -4.830467   -1.712924
     56          1           0        0.179974   -4.857572   -2.887124
     57          1           0        4.772577   -2.275890   -1.507556
     58          1           0        5.555278   -2.949390   -0.020150
     59          1           0        6.496500    0.459804    1.082588
     60          1           0        5.767020    1.124023   -0.468599
     61          1           0        7.656434   -2.341763   -0.891591
     62          1           0        6.845393   -1.534588   -2.322193
     63          1           0        0.146605    3.856594    1.646373
     64          1           0        1.371747    3.695294   -2.499875
     65          1           0       -4.371301   -0.136768   -2.561673
     66          1           0       -3.496938    0.007697    1.678381
     67          1           0        1.388308    5.997356    1.926080
     68          1           0        2.607316    5.835387   -2.216511
     69          1           0       -5.330216    2.134321   -2.462257
     70          1           0       -4.453161    2.264775    1.812931
     71          1           0        2.620331    6.991856   -0.004213
     72          1           0       -1.819335   -2.907440    2.290508
     73          1           0        1.759621   -1.145396    2.843984
     74          1           0       -5.618856    4.071387    0.632064
     75          1           0       -5.966516    4.017625   -1.025352
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0992228      0.0668505      0.0491506
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.5912507027 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692670473427     A.U. after   12 cycles
             Convg  =    0.4244D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000134021    0.000318303    0.000335972
      2       15           0.000302810   -0.000511717   -0.000069503
      3        8          -0.000097009    0.000257895    0.000464323
      4        8          -0.000051715    0.000165354   -0.000088040
      5        8           0.000057356    0.000018721    0.000053469
      6        8          -0.000119564   -0.000062648   -0.000000467
      7        8          -0.000053742   -0.000003893   -0.000279948
      8        8          -0.000045774    0.000112579   -0.000020420
      9        8           0.000047614    0.000208361   -0.000010745
     10        8           0.000037799   -0.000062879   -0.000164577
     11        8          -0.000079736    0.000034866   -0.000018935
     12        7          -0.000060625   -0.000047161   -0.000198416
     13        7          -0.000127860   -0.000260194    0.000032736
     14        7          -0.000043374   -0.000118564    0.000016158
     15        6           0.000135563   -0.000124608   -0.000288522
     16        6           0.000082498    0.000054547    0.000054296
     17        6           0.000058250    0.000027255    0.000145681
     18        6          -0.000001392   -0.000012829    0.000099687
     19        6           0.000104754   -0.000051062   -0.000046922
     20        6           0.000095273    0.000054991    0.000043798
     21        6          -0.000100017   -0.000053807   -0.000027358
     22        6          -0.000022989   -0.000111331   -0.000161183
     23        6           0.000046205   -0.000098114   -0.000135590
     24        6           0.000050881   -0.000075729   -0.000093661
     25        6           0.000027266    0.000016210    0.000051020
     26        6          -0.000039821    0.000000239    0.000101001
     27        6          -0.000136813    0.000046562    0.000194047
     28        6           0.000002377    0.000087710   -0.000009128
     29        6           0.000055708   -0.000065051    0.000006837
     30        6           0.000007610    0.000013560    0.000027733
     31        6           0.000027369    0.000005295   -0.000006889
     32        6          -0.000024496    0.000063883    0.000001139
     33        6          -0.000032350    0.000075813    0.000051295
     34        6          -0.000012944   -0.000010256   -0.000005706
     35        6          -0.000002481   -0.000004398    0.000031805
     36        6           0.000017021   -0.000091234    0.000044802
     37        6          -0.000025943   -0.000006866    0.000032381
     38        6           0.000013216    0.000016932   -0.000010555
     39        6           0.000030149    0.000135723   -0.000085685
     40        1          -0.000061630   -0.000019019    0.000042404
     41        1          -0.000016258    0.000023462    0.000045188
     42        1          -0.000078634    0.000024914   -0.000063722
     43        1          -0.000058163    0.000093894    0.000034863
     44        1          -0.000019162   -0.000027358    0.000143134
     45        1           0.000047389   -0.000067395   -0.000011720
     46        1          -0.000007427    0.000030690    0.000108673
     47        1          -0.000027487   -0.000017611   -0.000069705
     48        1          -0.000004610    0.000047276    0.000055337
     49        1           0.000089192    0.000118940   -0.000166336
     50        1           0.000004131    0.000035306    0.000034781
     51        1          -0.000004710   -0.000016642   -0.000071088
     52        1          -0.000000985   -0.000021599    0.000010356
     53        1          -0.000075072   -0.000039821   -0.000014332
     54        1          -0.000013498   -0.000005615   -0.000015692
     55        1          -0.000004676    0.000028545   -0.000013424
     56        1          -0.000014716    0.000014431   -0.000027732
     57        1           0.000005426   -0.000009778   -0.000018986
     58        1          -0.000042499   -0.000074813   -0.000006275
     59        1           0.000018922    0.000026858   -0.000042234
     60        1           0.000014915    0.000000941   -0.000006734
     61        1           0.000007891    0.000001686   -0.000003430
     62        1          -0.000010199   -0.000006403    0.000052385
     63        1          -0.000008580    0.000013709    0.000000753
     64        1          -0.000003299    0.000009616    0.000017941
     65        1           0.000001166    0.000005241   -0.000007697
     66        1          -0.000003920   -0.000008313    0.000017279
     67        1           0.000010355    0.000005553   -0.000008019
     68        1          -0.000003322   -0.000003535    0.000005346
     69        1          -0.000004468    0.000018342   -0.000007457
     70        1           0.000000254    0.000006548    0.000002772
     71        1           0.000004684    0.000004155   -0.000003651
     72        1           0.000069268   -0.000024615   -0.000058290
     73        1          -0.000111919   -0.000076986   -0.000047635
     74        1           0.000015044   -0.000014497    0.000026635
     75        1           0.000031501   -0.000018565    0.000000378
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000511717 RMS     0.000092295

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000539552 RMS     0.000076510
 Search for a local minimum.
 Step number  44 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
 DE= -1.57D-05 DEPred=-1.14D-05 R= 1.38D+00
 SS=  1.41D+00  RLast= 5.22D-02 DXNew= 1.7026D+00 1.5663D-01
 Trust test= 1.38D+00 RLast= 5.22D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00122   0.00165   0.00239   0.00285   0.00349
     Eigenvalues ---    0.00377   0.00420   0.00441   0.00622   0.00799
     Eigenvalues ---    0.00841   0.00863   0.00918   0.01201   0.01429
     Eigenvalues ---    0.01443   0.01484   0.01553   0.01566   0.01678
     Eigenvalues ---    0.01937   0.01952   0.01991   0.02128   0.02145
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02159
     Eigenvalues ---    0.02160   0.02169   0.02182   0.02282   0.02376
     Eigenvalues ---    0.02619   0.02969   0.03368   0.03492   0.03944
     Eigenvalues ---    0.04082   0.04160   0.04343   0.04621   0.04756
     Eigenvalues ---    0.04877   0.04982   0.05089   0.05181   0.05292
     Eigenvalues ---    0.05393   0.05419   0.05527   0.05589   0.05598
     Eigenvalues ---    0.05613   0.05678   0.05724   0.05761   0.05862
     Eigenvalues ---    0.05938   0.06187   0.06568   0.06636   0.06790
     Eigenvalues ---    0.07250   0.07300   0.08524   0.08826   0.09323
     Eigenvalues ---    0.09929   0.10259   0.10537   0.11023   0.11111
     Eigenvalues ---    0.11505   0.11605   0.11826   0.11960   0.12784
     Eigenvalues ---    0.12841   0.13613   0.13841   0.14127   0.15058
     Eigenvalues ---    0.15365   0.15864   0.15932   0.15972   0.15988
     Eigenvalues ---    0.15996   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16014   0.16025
     Eigenvalues ---    0.16042   0.16053   0.16099   0.16151   0.16358
     Eigenvalues ---    0.16471   0.16815   0.17743   0.18043   0.18506
     Eigenvalues ---    0.19890   0.20646   0.20753   0.21570   0.21975
     Eigenvalues ---    0.22000   0.22005   0.22018   0.22174   0.22652
     Eigenvalues ---    0.22925   0.23344   0.23547   0.23775   0.24240
     Eigenvalues ---    0.24831   0.24962   0.24983   0.25254   0.25463
     Eigenvalues ---    0.25993   0.27532   0.28855   0.29208   0.29485
     Eigenvalues ---    0.29570   0.30616   0.30933   0.31014   0.31582
     Eigenvalues ---    0.32004   0.33238   0.33689   0.33899   0.33963
     Eigenvalues ---    0.34036   0.34076   0.34104   0.34170   0.34184
     Eigenvalues ---    0.34210   0.34212   0.34223   0.34233   0.34238
     Eigenvalues ---    0.34287   0.34342   0.34375   0.34399   0.34488
     Eigenvalues ---    0.34559   0.34707   0.34853   0.35025   0.35074
     Eigenvalues ---    0.35161   0.35178   0.35194   0.35211   0.35235
     Eigenvalues ---    0.35257   0.35271   0.35278   0.35744   0.36295
     Eigenvalues ---    0.37421   0.38557   0.39222   0.40128   0.42035
     Eigenvalues ---    0.42126   0.42363   0.43318   0.43900   0.44568
     Eigenvalues ---    0.45421   0.45567   0.45752   0.46173   0.46320
     Eigenvalues ---    0.46443   0.46476   0.46503   0.46541   0.46656
     Eigenvalues ---    0.46889   0.47357   0.47859   0.48617   0.49722
     Eigenvalues ---    0.50376   0.50707   0.51626   0.53571   0.60273
     Eigenvalues ---    0.63705   0.71874   0.75448   0.82004   0.85512
     Eigenvalues ---    0.92390   0.95293   0.96898   1.821911000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43   42   41   40
 RFO step:  Lambda=-4.12452753D-06.
 DIIS coeffs:      1.26406     -0.10242     -0.18127     -0.12768      0.14732
 Iteration  1 RMS(Cart)=  0.00600096 RMS(Int)=  0.00001365
 Iteration  2 RMS(Cart)=  0.00002461 RMS(Int)=  0.00000306
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000306
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66866  -0.00011  -0.00017  -0.00028  -0.00045   2.66821
    R2        2.67754  -0.00022  -0.00017  -0.00037  -0.00054   2.67700
    R3        3.10967  -0.00002   0.00000  -0.00003  -0.00004   3.10963
    R4        3.13806   0.00004   0.00018   0.00013   0.00031   3.13838
    R5        3.06615  -0.00026   0.00007  -0.00077  -0.00070   3.06545
    R6        2.98568   0.00009  -0.00008   0.00037   0.00028   2.98596
    R7        2.98247   0.00008  -0.00005   0.00021   0.00016   2.98263
    R8        2.75468  -0.00007  -0.00002  -0.00009  -0.00011   2.75457
    R9        2.65469   0.00004   0.00004   0.00028   0.00033   2.65502
   R10        2.71775  -0.00010  -0.00019  -0.00002  -0.00021   2.71754
   R11        2.61059   0.00010  -0.00006   0.00019   0.00013   2.61072
   R12        2.69848  -0.00010  -0.00006  -0.00007  -0.00013   2.69835
   R13        2.70547  -0.00007  -0.00004  -0.00003  -0.00007   2.70541
   R14        1.82087   0.00007  -0.00008  -0.00010  -0.00018   1.82069
   R15        1.81614   0.00012  -0.00010   0.00001  -0.00009   1.81605
   R16        2.35302  -0.00018  -0.00012  -0.00018  -0.00030   2.35273
   R17        2.70983   0.00002   0.00008  -0.00024  -0.00016   2.70967
   R18        2.73607  -0.00019   0.00002  -0.00061  -0.00059   2.73548
   R19        2.72942   0.00019   0.00022   0.00013   0.00035   2.72977
   R20        2.60181   0.00009   0.00032   0.00039   0.00071   2.60253
   R21        1.87839   0.00018   0.00040   0.00033   0.00073   1.87911
   R22        2.59546   0.00016   0.00004   0.00056   0.00060   2.59606
   R23        1.87139   0.00003   0.00010   0.00010   0.00020   1.87159
   R24        1.87070   0.00003   0.00010   0.00010   0.00020   1.87090
   R25        2.95765   0.00010   0.00010  -0.00023  -0.00013   2.95752
   R26        2.92458  -0.00010   0.00038  -0.00054  -0.00016   2.92442
   R27        2.14198   0.00001  -0.00003  -0.00002  -0.00006   2.14192
   R28        2.91060   0.00003   0.00004   0.00016   0.00020   2.91080
   R29        2.14438   0.00004  -0.00007   0.00006  -0.00001   2.14437
   R30        2.12965   0.00010   0.00015   0.00016   0.00031   2.12996
   R31        2.14065  -0.00011  -0.00013  -0.00012  -0.00025   2.14040
   R32        2.90688  -0.00005   0.00004  -0.00005  -0.00001   2.90687
   R33        2.13725  -0.00004   0.00007  -0.00008  -0.00001   2.13723
   R34        2.13476   0.00003  -0.00009   0.00009   0.00000   2.13476
   R35        2.81118   0.00005  -0.00009   0.00024   0.00015   2.81133
   R36        2.12187  -0.00010  -0.00005  -0.00008  -0.00012   2.12175
   R37        2.12441  -0.00006   0.00004  -0.00004   0.00000   2.12441
   R38        2.85971  -0.00022   0.00011  -0.00057  -0.00046   2.85925
   R39        2.86232   0.00003  -0.00006   0.00005  -0.00001   2.86231
   R40        2.13087   0.00001  -0.00003   0.00004   0.00001   2.13089
   R41        2.64683   0.00001  -0.00002   0.00006   0.00004   2.64687
   R42        2.64396  -0.00004  -0.00003   0.00001  -0.00002   2.64394
   R43        2.89625  -0.00014  -0.00012  -0.00011  -0.00023   2.89602
   R44        2.90272  -0.00010  -0.00007  -0.00011  -0.00019   2.90253
   R45        2.11854   0.00005   0.00000   0.00001   0.00001   2.11855
   R46        2.65632  -0.00002  -0.00007  -0.00004  -0.00011   2.65621
   R47        2.65682   0.00005   0.00001   0.00016   0.00017   2.65699
   R48        2.11352  -0.00006   0.00006  -0.00004   0.00001   2.11353
   R49        2.11015  -0.00001   0.00000  -0.00007  -0.00007   2.11008
   R50        2.11094  -0.00007  -0.00002  -0.00021  -0.00022   2.11071
   R51        2.10992   0.00002   0.00001   0.00003   0.00005   2.10996
   R52        2.11015   0.00002   0.00002   0.00002   0.00004   2.11018
   R53        2.11043   0.00001   0.00001   0.00000   0.00001   2.11044
   R54        2.87865  -0.00008  -0.00004  -0.00013  -0.00017   2.87848
   R55        2.11320   0.00002   0.00003  -0.00002   0.00001   2.11321
   R56        2.11108  -0.00007  -0.00004  -0.00008  -0.00012   2.11096
   R57        2.11603  -0.00005  -0.00002  -0.00006  -0.00007   2.11596
   R58        2.11698   0.00000   0.00001   0.00000   0.00001   2.11698
   R59        2.11690   0.00000   0.00000  -0.00002  -0.00001   2.11689
   R60        2.11766  -0.00005  -0.00003  -0.00005  -0.00008   2.11758
   R61        2.63301  -0.00001  -0.00002  -0.00002  -0.00004   2.63297
   R62        2.08007   0.00000   0.00007  -0.00001   0.00006   2.08012
   R63        2.63501   0.00000   0.00000   0.00003   0.00003   2.63504
   R64        2.07878  -0.00001  -0.00001  -0.00002  -0.00003   2.07875
   R65        2.60871   0.00007  -0.00002   0.00022   0.00020   2.60890
   R66        2.08935   0.00001  -0.00001   0.00001   0.00000   2.08935
   R67        2.61287   0.00003  -0.00001   0.00013   0.00012   2.61298
   R68        2.09899   0.00001   0.00004  -0.00004   0.00000   2.09899
   R69        2.63662  -0.00001   0.00000   0.00002   0.00002   2.63664
   R70        2.07885  -0.00001  -0.00001  -0.00002  -0.00003   2.07882
   R71        2.63492  -0.00002  -0.00001  -0.00004  -0.00005   2.63487
   R72        2.07856   0.00000   0.00000  -0.00001  -0.00001   2.07855
   R73        2.68992  -0.00001  -0.00011   0.00008  -0.00003   2.68989
   R74        2.07854  -0.00001   0.00000   0.00000   0.00000   2.07854
   R75        2.68568   0.00005  -0.00013   0.00015   0.00003   2.68570
   R76        2.08023   0.00000   0.00001   0.00002   0.00003   2.08026
   R77        2.07820  -0.00001  -0.00002  -0.00002  -0.00003   2.07816
    A1        2.00232   0.00003   0.00003   0.00012   0.00016   2.00248
    A2        1.90739  -0.00006  -0.00027  -0.00022  -0.00049   1.90690
    A3        1.91320   0.00000   0.00000   0.00009   0.00008   1.91328
    A4        1.90143  -0.00017  -0.00001  -0.00035  -0.00036   1.90106
    A5        1.91281   0.00011  -0.00017   0.00068   0.00051   1.91333
    A6        1.81756   0.00010   0.00046  -0.00037   0.00008   1.81764
    A7        1.81045  -0.00018  -0.00009  -0.00064  -0.00072   1.80972
    A8        1.74874   0.00001   0.00056  -0.00020   0.00036   1.74910
    A9        1.93889   0.00008  -0.00039   0.00055   0.00017   1.93906
   A10        1.81914  -0.00005  -0.00164  -0.00156  -0.00321   1.81593
   A11        2.00810   0.00007   0.00115   0.00065   0.00181   2.00991
   A12        2.10099   0.00004   0.00026   0.00086   0.00113   2.10212
   A13        2.06671  -0.00054   0.00035   0.00015   0.00051   2.06722
   A14        2.04100   0.00002  -0.00049   0.00030  -0.00019   2.04082
   A15        1.93315  -0.00002  -0.00003  -0.00004  -0.00008   1.93307
   A16        2.03728  -0.00003   0.00023   0.00083   0.00106   2.03835
   A17        2.04962   0.00003   0.00013  -0.00010   0.00004   2.04966
   A18        2.21107   0.00034  -0.00007   0.00096   0.00091   2.21198
   A19        2.05492  -0.00034  -0.00010  -0.00078  -0.00087   2.05405
   A20        2.01370   0.00000   0.00023  -0.00019   0.00006   2.01375
   A21        2.10339   0.00021  -0.00034  -0.00052  -0.00085   2.10254
   A22        2.05971  -0.00010  -0.00086  -0.00070  -0.00156   2.05814
   A23        2.05159  -0.00011  -0.00093  -0.00092  -0.00185   2.04974
   A24        2.06954   0.00001  -0.00041  -0.00019  -0.00058   2.06897
   A25        2.07145   0.00000  -0.00043  -0.00020  -0.00060   2.07085
   A26        2.05352  -0.00002  -0.00044  -0.00039  -0.00080   2.05272
   A27        1.90000   0.00029   0.00065  -0.00035   0.00030   1.90030
   A28        1.94782   0.00002   0.00005   0.00008   0.00012   1.94794
   A29        1.90855  -0.00020  -0.00066   0.00006  -0.00060   1.90795
   A30        1.92466  -0.00020   0.00001  -0.00020  -0.00019   1.92447
   A31        1.87196   0.00001  -0.00040  -0.00021  -0.00061   1.87135
   A32        1.90923   0.00008   0.00033   0.00061   0.00094   1.91017
   A33        2.00367   0.00012   0.00056   0.00009   0.00065   2.00433
   A34        1.95117  -0.00012  -0.00023  -0.00010  -0.00033   1.95084
   A35        1.85708   0.00003  -0.00009  -0.00005  -0.00014   1.85694
   A36        1.90117  -0.00004   0.00004  -0.00014  -0.00010   1.90107
   A37        1.86637   0.00000  -0.00039  -0.00008  -0.00047   1.86590
   A38        1.87801   0.00000   0.00007   0.00031   0.00038   1.87838
   A39        2.06560   0.00024   0.00041   0.00087   0.00129   2.06688
   A40        1.89490  -0.00016  -0.00019  -0.00020  -0.00039   1.89451
   A41        1.88669   0.00004   0.00002   0.00020   0.00022   1.88691
   A42        1.88145   0.00004  -0.00001  -0.00037  -0.00038   1.88107
   A43        1.84455  -0.00022   0.00001  -0.00038  -0.00038   1.84417
   A44        1.88350   0.00004  -0.00030  -0.00020  -0.00050   1.88301
   A45        2.02151   0.00015   0.00028  -0.00024   0.00004   2.02155
   A46        1.89261  -0.00008  -0.00028  -0.00081  -0.00109   1.89153
   A47        1.89558  -0.00011   0.00001   0.00018   0.00019   1.89577
   A48        1.89366  -0.00008  -0.00006  -0.00037  -0.00043   1.89323
   A49        1.89071   0.00007   0.00002   0.00096   0.00098   1.89169
   A50        1.86371   0.00004   0.00001   0.00033   0.00035   1.86405
   A51        1.95509  -0.00010  -0.00018  -0.00013  -0.00031   1.95479
   A52        1.92665   0.00001  -0.00005  -0.00006  -0.00012   1.92653
   A53        1.87706   0.00006   0.00023   0.00022   0.00045   1.87751
   A54        1.92044   0.00007   0.00030   0.00035   0.00065   1.92109
   A55        1.90494   0.00001  -0.00013  -0.00004  -0.00017   1.90477
   A56        1.87740  -0.00003  -0.00017  -0.00035  -0.00052   1.87688
   A57        1.93368  -0.00012  -0.00012  -0.00057  -0.00070   1.93298
   A58        1.90533   0.00010   0.00001   0.00046   0.00048   1.90581
   A59        1.90487   0.00002  -0.00002   0.00036   0.00035   1.90522
   A60        1.92558  -0.00001   0.00018  -0.00006   0.00013   1.92571
   A61        1.89740   0.00003  -0.00005  -0.00041  -0.00046   1.89694
   A62        1.89648  -0.00002  -0.00001   0.00023   0.00022   1.89670
   A63        2.09619  -0.00005  -0.00001  -0.00005  -0.00006   2.09613
   A64        2.10368   0.00003  -0.00003   0.00006   0.00003   2.10371
   A65        2.08320   0.00003   0.00004  -0.00001   0.00003   2.08323
   A66        1.86353  -0.00001   0.00001   0.00000   0.00001   1.86354
   A67        1.91044   0.00000  -0.00004   0.00004   0.00000   1.91044
   A68        1.92736   0.00001  -0.00013   0.00010  -0.00003   1.92733
   A69        1.84320   0.00000   0.00002  -0.00001   0.00000   1.84320
   A70        1.96214  -0.00001   0.00004  -0.00012  -0.00008   1.96207
   A71        1.95315   0.00000   0.00010  -0.00001   0.00009   1.95323
   A72        2.09621   0.00007   0.00007   0.00028   0.00035   2.09657
   A73        2.13015  -0.00009  -0.00016  -0.00030  -0.00046   2.12969
   A74        2.05379   0.00002   0.00003   0.00005   0.00009   2.05388
   A75        1.92969  -0.00005  -0.00015  -0.00027  -0.00042   1.92928
   A76        1.92228   0.00001   0.00008   0.00000   0.00008   1.92237
   A77        1.93373  -0.00006   0.00008  -0.00021  -0.00013   1.93360
   A78        1.88908   0.00002  -0.00010   0.00009  -0.00001   1.88907
   A79        1.89550   0.00004   0.00011   0.00030   0.00041   1.89591
   A80        1.89247   0.00002  -0.00003   0.00010   0.00007   1.89254
   A81        1.93243   0.00000  -0.00004   0.00005   0.00000   1.93243
   A82        1.91894   0.00002   0.00001   0.00002   0.00004   1.91898
   A83        1.93139   0.00004   0.00005   0.00020   0.00025   1.93164
   A84        1.89349  -0.00001  -0.00002  -0.00005  -0.00007   1.89342
   A85        1.89437  -0.00002   0.00000  -0.00006  -0.00006   1.89431
   A86        1.89225  -0.00003   0.00000  -0.00017  -0.00017   1.89207
   A87        1.84144   0.00000  -0.00002  -0.00001  -0.00003   1.84140
   A88        1.93220   0.00000  -0.00004   0.00003  -0.00001   1.93219
   A89        1.92125   0.00000  -0.00003  -0.00014  -0.00017   1.92108
   A90        1.94005  -0.00001  -0.00001  -0.00003  -0.00004   1.94001
   A91        1.94092   0.00000   0.00002  -0.00007  -0.00005   1.94087
   A92        1.88834   0.00002   0.00007   0.00021   0.00028   1.88862
   A93        2.08421   0.00003  -0.00015   0.00013  -0.00002   2.08419
   A94        1.95529  -0.00005   0.00006  -0.00019  -0.00013   1.95516
   A95        2.24286   0.00002   0.00014   0.00003   0.00016   2.24303
   A96        1.89543   0.00002   0.00002   0.00003   0.00006   1.89549
   A97        1.86271  -0.00001  -0.00001  -0.00002  -0.00002   1.86269
   A98        1.88055   0.00000  -0.00004   0.00001  -0.00003   1.88052
   A99        1.94918  -0.00001  -0.00003  -0.00011  -0.00014   1.94904
   A100       1.94721  -0.00001  -0.00003  -0.00006  -0.00009   1.94711
   A101       1.92522   0.00002   0.00008   0.00015   0.00023   1.92545
   A102       1.90446   0.00000  -0.00001  -0.00008  -0.00009   1.90437
   A103       1.85598   0.00000  -0.00004  -0.00001  -0.00005   1.85592
   A104       1.87049   0.00000  -0.00002   0.00007   0.00005   1.87055
   A105       1.96129  -0.00001   0.00000  -0.00002  -0.00002   1.96127
   A106       1.95266   0.00000   0.00003  -0.00003   0.00001   1.95266
   A107       1.91418   0.00000   0.00003   0.00007   0.00010   1.91428
   A108       2.09892  -0.00001  -0.00001   0.00001   0.00000   2.09892
   A109       2.09039   0.00000   0.00000  -0.00002  -0.00001   2.09038
   A110       2.09387   0.00001   0.00001   0.00000   0.00001   2.09389
   A111       2.09898  -0.00002  -0.00003  -0.00003  -0.00006   2.09893
   A112       2.09406   0.00000   0.00003   0.00001   0.00004   2.09411
   A113       2.09014   0.00002   0.00000   0.00001   0.00001   2.09015
   A114       2.13031  -0.00001  -0.00003   0.00001  -0.00002   2.13028
   A115       2.07195   0.00000   0.00000  -0.00003  -0.00003   2.07192
   A116       2.08070   0.00001   0.00003   0.00002   0.00005   2.08075
   A117       2.12320  -0.00002  -0.00005  -0.00007  -0.00011   2.12309
   A118       2.08859   0.00003   0.00007   0.00020   0.00027   2.08886
   A119       2.07136  -0.00001  -0.00003  -0.00013  -0.00016   2.07120
   A120       2.09679  -0.00001   0.00000  -0.00001  -0.00001   2.09678
   A121       2.09160   0.00000   0.00000   0.00002   0.00002   2.09162
   A122       2.09479   0.00001   0.00000  -0.00001  -0.00001   2.09478
   A123       2.09686   0.00001   0.00001   0.00002   0.00004   2.09690
   A124       2.09129   0.00000  -0.00003  -0.00003  -0.00006   2.09123
   A125       2.09503  -0.00001   0.00002   0.00001   0.00002   2.09505
   A126       2.09609   0.00000  -0.00002   0.00000  -0.00002   2.09607
   A127       2.09131  -0.00002   0.00002  -0.00008  -0.00005   2.09126
   A128       2.09577   0.00002   0.00000   0.00008   0.00008   2.09584
   A129       2.10213   0.00000  -0.00002   0.00005   0.00002   2.10215
   A130       2.08266  -0.00001   0.00000  -0.00009  -0.00010   2.08256
   A131       2.09840   0.00001   0.00003   0.00004   0.00007   2.09847
   A132       2.09161   0.00001  -0.00001   0.00001   0.00001   2.09161
   A133       2.09551   0.00000  -0.00002  -0.00004  -0.00006   2.09545
   A134       2.09607  -0.00001   0.00003   0.00003   0.00005   2.09612
   A135       2.11001   0.00001  -0.00007   0.00003  -0.00003   2.10998
   A136       2.11173  -0.00001  -0.00002  -0.00001  -0.00003   2.11170
   A137       2.06076   0.00001   0.00008  -0.00004   0.00004   2.06080
    D1        2.41825  -0.00001   0.00074  -0.00048   0.00026   2.41852
    D2       -0.62894  -0.00002  -0.00075  -0.00035  -0.00110  -0.63004
    D3       -1.66482  -0.00013   0.00059  -0.00071  -0.00012  -1.66494
    D4        1.57117  -0.00014  -0.00089  -0.00059  -0.00148   1.56969
    D5        0.37513  -0.00004   0.00063  -0.00028   0.00035   0.37548
    D6       -2.67207  -0.00004  -0.00086  -0.00016  -0.00101  -2.67308
    D7       -0.58461   0.00005  -0.00151   0.00235   0.00084  -0.58377
    D8        2.47145   0.00004  -0.00233   0.00286   0.00053   2.47198
    D9       -2.79669  -0.00007  -0.00144   0.00165   0.00022  -2.79647
   D10        0.25937  -0.00008  -0.00225   0.00215  -0.00010   0.25927
   D11        1.45448   0.00003  -0.00159   0.00194   0.00036   1.45484
   D12       -1.77265   0.00003  -0.00240   0.00244   0.00004  -1.77260
   D13        2.12603  -0.00008   0.00182   0.00115   0.00297   2.12900
   D14       -2.28057  -0.00018   0.00022  -0.00074  -0.00052  -2.28109
   D15       -0.04096  -0.00009   0.00069   0.00046   0.00115  -0.03980
   D16       -1.57290   0.00001   0.00655  -0.00083   0.00572  -1.56718
   D17        2.88687   0.00007   0.00651   0.00008   0.00658   2.89345
   D18        0.54843   0.00002   0.00668  -0.00022   0.00646   0.55488
   D19        0.04403   0.00015   0.00098   0.00250   0.00348   0.04751
   D20        1.91366  -0.00005   0.00063   0.00134   0.00197   1.91563
   D21       -2.08445   0.00002   0.00087   0.00145   0.00232  -2.08212
   D22        1.91816   0.00014  -0.00171   0.00206   0.00035   1.91851
   D23       -2.23666   0.00010  -0.00123   0.00162   0.00039  -2.23626
   D24       -0.12189   0.00008  -0.00122   0.00248   0.00125  -0.12064
   D25        2.54292   0.00001  -0.00046   0.00148   0.00103   2.54395
   D26       -1.75301   0.00001  -0.00045   0.00149   0.00104  -1.75197
   D27        0.40480   0.00002  -0.00044   0.00157   0.00113   0.40593
   D28       -0.12379  -0.00005  -0.00310  -0.00367  -0.00677  -0.13056
   D29        2.97784  -0.00006  -0.00193  -0.00454  -0.00647   2.97136
   D30        0.10489   0.00000  -0.00027  -0.00042  -0.00070   0.10420
   D31        2.20870   0.00000  -0.00030  -0.00054  -0.00085   2.20786
   D32       -2.00683   0.00001  -0.00023  -0.00037  -0.00060  -2.00744
   D33       -0.11767  -0.00001  -0.00036  -0.00125  -0.00161  -0.11928
   D34       -2.23700   0.00000  -0.00033  -0.00118  -0.00151  -2.23851
   D35        1.99987   0.00000  -0.00033  -0.00129  -0.00162   1.99825
   D36        1.15092  -0.00020   0.00023  -0.00088  -0.00064   1.15028
   D37       -2.98187  -0.00010   0.00037  -0.00090  -0.00053  -2.98240
   D38       -0.94293  -0.00012  -0.00007  -0.00113  -0.00120  -0.94414
   D39       -2.08314  -0.00021   0.00169  -0.00103   0.00065  -2.08249
   D40        0.06726  -0.00011   0.00182  -0.00105   0.00076   0.06802
   D41        2.10619  -0.00013   0.00138  -0.00128   0.00009   2.10628
   D42       -1.89184   0.00010   0.00150  -0.00053   0.00098  -1.89085
   D43        0.24100   0.00004   0.00141  -0.00182  -0.00040   0.24059
   D44        2.26008  -0.00001   0.00128  -0.00176  -0.00048   2.25960
   D45        1.33352   0.00008   0.00021  -0.00048  -0.00028   1.33324
   D46       -2.81684   0.00001   0.00011  -0.00177  -0.00167  -2.81850
   D47       -0.79776  -0.00004  -0.00001  -0.00172  -0.00174  -0.79950
   D48       -1.39276  -0.00010   0.00142  -0.00005   0.00138  -1.39139
   D49        2.71356  -0.00005   0.00111   0.00016   0.00126   2.71482
   D50        0.66792  -0.00001   0.00120  -0.00013   0.00108   0.66899
   D51        1.35031  -0.00012  -0.00451  -0.00618  -0.01069   1.33962
   D52       -0.82655  -0.00007  -0.00482  -0.00598  -0.01080  -0.83736
   D53       -2.87219  -0.00003  -0.00473  -0.00626  -0.01099  -2.88318
   D54        2.94322  -0.00003  -0.00282  -0.00130  -0.00412   2.93910
   D55       -0.24287  -0.00005  -0.00154  -0.00226  -0.00380  -0.24666
   D56        0.19835  -0.00001   0.00307   0.00476   0.00783   0.20618
   D57       -2.98774  -0.00003   0.00436   0.00380   0.00815  -2.97959
   D58        2.94301  -0.00001  -0.00119  -0.00055  -0.00175   2.94126
   D59       -0.23903  -0.00001  -0.00131  -0.00098  -0.00229  -0.24133
   D60        0.25116   0.00001   0.00173   0.00141   0.00314   0.25430
   D61       -2.93089   0.00001   0.00162   0.00098   0.00261  -2.92829
   D62        0.99449   0.00018   0.00080   0.00014   0.00094   0.99543
   D63       -3.08578   0.00008   0.00095  -0.00004   0.00091  -3.08488
   D64       -1.06094   0.00007   0.00085   0.00020   0.00105  -1.05989
   D65       -1.14787   0.00009   0.00031   0.00040   0.00071  -1.14716
   D66        1.05504  -0.00001   0.00046   0.00022   0.00068   1.05573
   D67        3.07989  -0.00003   0.00035   0.00047   0.00082   3.08071
   D68        3.05775   0.00010   0.00014  -0.00009   0.00005   3.05779
   D69       -1.02253   0.00001   0.00029  -0.00028   0.00002  -1.02251
   D70        1.00231  -0.00001   0.00019  -0.00003   0.00016   1.00247
   D71        0.88890  -0.00024  -0.00234  -0.00024  -0.00258   0.88632
   D72       -1.26819  -0.00024  -0.00239  -0.00029  -0.00268  -1.27087
   D73        3.00441  -0.00020  -0.00204   0.00029  -0.00175   3.00266
   D74        3.00298   0.00001  -0.00148  -0.00077  -0.00225   3.00074
   D75        0.84589   0.00001  -0.00153  -0.00082  -0.00235   0.84354
   D76       -1.16470   0.00005  -0.00118  -0.00024  -0.00142  -1.16612
   D77       -1.22547  -0.00006  -0.00176  -0.00077  -0.00254  -1.22801
   D78        2.90062  -0.00005  -0.00181  -0.00083  -0.00264   2.89798
   D79        0.89003  -0.00001  -0.00146  -0.00024  -0.00171   0.88832
   D80       -1.21704   0.00001  -0.00120  -0.00094  -0.00213  -1.21917
   D81        0.92958   0.00003  -0.00098  -0.00062  -0.00160   0.92797
   D82        2.97301   0.00003  -0.00108  -0.00095  -0.00203   2.97098
   D83        2.83331  -0.00004  -0.00179  -0.00087  -0.00266   2.83065
   D84       -1.30326  -0.00001  -0.00158  -0.00056  -0.00213  -1.30539
   D85        0.74018  -0.00002  -0.00167  -0.00089  -0.00256   0.73761
   D86        0.81596  -0.00002  -0.00139  -0.00087  -0.00226   0.81370
   D87        2.96257   0.00001  -0.00118  -0.00055  -0.00173   2.96084
   D88       -1.27718   0.00000  -0.00127  -0.00088  -0.00216  -1.27934
   D89        1.46269   0.00000  -0.00046   0.00151   0.00106   1.46375
   D90       -2.69654  -0.00003  -0.00030   0.00138   0.00108  -2.69546
   D91       -0.62600   0.00002  -0.00032   0.00215   0.00183  -0.62416
   D92       -0.66959   0.00007  -0.00024   0.00304   0.00279  -0.66679
   D93        1.45437   0.00005  -0.00008   0.00290   0.00282   1.45719
   D94       -2.75827   0.00009  -0.00010   0.00367   0.00357  -2.75470
   D95       -2.68664   0.00002  -0.00024   0.00233   0.00209  -2.68454
   D96       -0.56268   0.00000  -0.00008   0.00220   0.00212  -0.56056
   D97        1.50786   0.00004  -0.00010   0.00297   0.00287   1.51073
   D98       -1.22990   0.00000   0.00223   0.00189   0.00412  -1.22578
   D99        1.92784   0.00000   0.00229   0.00188   0.00417   1.93201
   D100       2.90317   0.00002   0.00222   0.00180   0.00402   2.90719
   D101      -0.22228   0.00002   0.00227   0.00180   0.00407  -0.21821
   D102       0.84687   0.00001   0.00232   0.00205   0.00438   0.85124
   D103      -2.27858   0.00001   0.00237   0.00205   0.00443  -2.27415
   D104      -0.99699   0.00004   0.00093   0.00320   0.00413  -0.99285
   D105      -3.08397   0.00003   0.00110   0.00325   0.00436  -3.07961
   D106       1.10544   0.00003   0.00104   0.00326   0.00429   1.10973
   D107      -3.10901   0.00000   0.00088   0.00303   0.00391  -3.10510
   D108       1.08719   0.00000   0.00105   0.00308   0.00413   1.09132
   D109      -1.00659  -0.00001   0.00098   0.00309   0.00407  -1.00252
   D110       1.09617   0.00002   0.00081   0.00303   0.00385   1.10002
   D111      -0.99081   0.00001   0.00098   0.00309   0.00407  -0.98674
   D112      -3.08458   0.00001   0.00091   0.00309   0.00400  -3.08058
   D113       1.09808   0.00006  -0.00012   0.00136   0.00125   1.09933
   D114      -3.09305   0.00006  -0.00016   0.00134   0.00119  -3.09186
   D115      -1.00319   0.00006  -0.00012   0.00128   0.00115  -1.00204
   D116      -3.05625  -0.00003  -0.00014   0.00092   0.00078  -3.05548
   D117      -0.96420  -0.00003  -0.00018   0.00090   0.00072  -0.96348
   D118       1.12566  -0.00003  -0.00015   0.00083   0.00068   1.12634
   D119      -0.97769  -0.00001  -0.00010   0.00052   0.00043  -0.97727
   D120       1.11436  -0.00002  -0.00014   0.00050   0.00037   1.11473
   D121      -3.07897  -0.00002  -0.00010   0.00044   0.00033  -3.07863
   D122      -3.12872   0.00000   0.00007   0.00004   0.00011  -3.12861
   D123       0.01401   0.00001   0.00009   0.00012   0.00021   0.01422
   D124      -0.00308   0.00000   0.00002   0.00004   0.00006  -0.00302
   D125       3.13965   0.00001   0.00004   0.00012   0.00016   3.13981
   D126       3.12771   0.00000  -0.00008  -0.00004  -0.00013   3.12759
   D127      -0.01507   0.00000  -0.00011  -0.00014  -0.00025  -0.01532
   D128       0.00215   0.00000  -0.00003  -0.00005  -0.00008   0.00207
   D129      -3.14063  -0.00001  -0.00006  -0.00014  -0.00020  -3.14084
   D130       2.01429  -0.00001  -0.00098  -0.00249  -0.00347   2.01082
   D131      -0.08623   0.00000  -0.00094  -0.00247  -0.00340  -0.08963
   D132      -2.17321  -0.00002  -0.00098  -0.00266  -0.00364  -2.17685
   D133      -0.01820  -0.00001  -0.00095  -0.00253  -0.00348  -0.02168
   D134      -2.11872   0.00000  -0.00090  -0.00251  -0.00341  -2.12213
   D135       2.07748  -0.00002  -0.00095  -0.00270  -0.00365   2.07383
   D136      -2.15272  -0.00001  -0.00111  -0.00244  -0.00355  -2.15626
   D137       2.02995   0.00001  -0.00106  -0.00241  -0.00347   2.02647
   D138      -0.05704  -0.00001  -0.00111  -0.00261  -0.00371  -0.06075
   D139      -2.05052   0.00001   0.00078   0.00187   0.00265  -2.04788
   D140       2.18325   0.00002   0.00079   0.00194   0.00272   2.18597
   D141       0.01962   0.00001   0.00073   0.00187   0.00260   0.02222
   D142      -0.05016   0.00001   0.00078   0.00189   0.00266  -0.04750
   D143      -2.09958   0.00001   0.00079   0.00195   0.00274  -2.09684
   D144       2.01998   0.00000   0.00073   0.00189   0.00261   2.02259
   D145       2.09011   0.00000   0.00090   0.00173   0.00263   2.09274
   D146       0.04070   0.00000   0.00091   0.00179   0.00270   0.04340
   D147      -2.12293  -0.00001   0.00085   0.00172   0.00258  -2.12035
   D148       3.07188  -0.00001  -0.00004  -0.00010  -0.00013   3.07175
   D149      -0.04614  -0.00001  -0.00020   0.00014  -0.00006  -0.04621
   D150       0.01215   0.00000   0.00075  -0.00056   0.00019   0.01234
   D151      -3.10588   0.00000   0.00059  -0.00033   0.00026  -3.10562
   D152      -3.06975   0.00000   0.00010  -0.00004   0.00005  -3.06970
   D153       0.06235   0.00000  -0.00052   0.00034  -0.00018   0.06216
   D154      -0.01171   0.00000  -0.00070   0.00046  -0.00024  -0.01195
   D155       3.12039   0.00000  -0.00131   0.00084  -0.00048   3.11991
   D156       0.08095   0.00001   0.00083   0.00239   0.00321   0.08416
   D157       2.13501   0.00001   0.00077   0.00231   0.00308   2.13809
   D158      -1.98585   0.00001   0.00084   0.00237   0.00320  -1.98264
   D159       2.17631   0.00001   0.00076   0.00240   0.00316   2.17947
   D160      -2.05282   0.00000   0.00070   0.00232   0.00303  -2.04979
   D161       0.10951   0.00000   0.00077   0.00238   0.00315   0.11267
   D162      -2.00173   0.00002   0.00086   0.00260   0.00346  -1.99827
   D163       0.05233   0.00001   0.00080   0.00252   0.00333   0.05565
   D164       2.21466   0.00002   0.00087   0.00258   0.00345   2.21811
   D165       0.00191   0.00000  -0.00001  -0.00001  -0.00002   0.00190
   D166      -3.13801   0.00000   0.00000  -0.00003  -0.00003  -3.13804
   D167      -3.14082  -0.00001  -0.00002  -0.00009  -0.00012  -3.14094
   D168       0.00244  -0.00001  -0.00002  -0.00011  -0.00013   0.00231
   D169      -0.00004   0.00000   0.00003   0.00002   0.00006   0.00002
   D170       3.13977   0.00000   0.00005   0.00000   0.00006   3.13983
   D171      -3.14045   0.00000   0.00006   0.00012   0.00018  -3.14027
   D172      -0.00064   0.00000   0.00008   0.00010   0.00018  -0.00046
   D173      -0.00180   0.00000  -0.00024   0.00042   0.00018  -0.00163
   D174      -3.13743   0.00000  -0.00011   0.00013   0.00002  -3.13740
   D175       3.11611   0.00000  -0.00008   0.00018   0.00011   3.11621
   D176      -0.01952   0.00000   0.00005  -0.00010  -0.00005  -0.01957
   D177       0.00099   0.00000   0.00013  -0.00022  -0.00009   0.00090
   D178      -3.14107   0.00000  -0.00020  -0.00002  -0.00022  -3.14129
   D179      -3.13120   0.00000   0.00074  -0.00060   0.00014  -3.13106
   D180       0.00993   0.00000   0.00041  -0.00040   0.00001   0.00994
   D181       0.00022   0.00000   0.00001  -0.00001  -0.00001   0.00021
   D182      -3.14033   0.00000   0.00001   0.00002   0.00003  -3.14030
   D183       3.14014   0.00000   0.00000   0.00001   0.00001   3.14014
   D184      -0.00041   0.00000   0.00000   0.00004   0.00004  -0.00037
   D185      -0.00115   0.00000  -0.00002   0.00001  -0.00001  -0.00117
   D186       3.13939   0.00000  -0.00002  -0.00003  -0.00005   3.13934
   D187      -3.14096   0.00000  -0.00004   0.00003  -0.00001  -3.14097
   D188      -0.00041   0.00000  -0.00004  -0.00001  -0.00005  -0.00046
   D189       3.09321   0.00000  -0.00046  -0.00057  -0.00103   3.09219
   D190      -0.00908   0.00000  -0.00035  -0.00015  -0.00050  -0.00958
   D191      -0.05437   0.00000  -0.00059  -0.00028  -0.00087  -0.05524
   D192       3.12653   0.00000  -0.00047   0.00013  -0.00034   3.12619
   D193      -3.09276   0.00000   0.00051   0.00047   0.00099  -3.09178
   D194       0.00948   0.00000   0.00040   0.00006   0.00046   0.00994
   D195       0.04930   0.00000   0.00085   0.00027   0.00112   0.05042
   D196      -3.13164   0.00000   0.00073  -0.00014   0.00059  -3.13105
         Item               Value     Threshold  Converged?
 Maximum Force            0.000540     0.000450     NO 
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.030318     0.001800     NO 
 RMS     Displacement     0.006004     0.001200     NO 
 Predicted change in Energy=-6.774738D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.279589   -1.782863   -0.561593
      2         15           0       -0.416576   -1.244346    2.565396
      3          8           0        0.126202   -0.987934    1.058389
      4          8           0        3.810025   -0.352358   -0.522482
      5          8           0        7.191686   -0.357782   -0.674665
      6          8           0       -4.057205   -2.509319   -1.489600
      7          8           0       -3.223243   -2.348654    0.735898
      8          8           0       -0.899327   -2.748652    2.538093
      9          8           0        0.951524   -1.295294    3.350807
     10          8           0        2.893981    0.067497    1.510444
     11          8           0       -1.440070   -0.271530    2.927134
     12          7           0       -1.747925   -1.625796   -1.142251
     13          7           0        1.838520    0.806334   -0.470048
     14          7           0       -5.455657    3.663460   -0.257953
     15          6           0       -0.454279    0.046156    0.304962
     16          6           0        0.589879    1.200265    0.140180
     17          6           0       -0.923902   -0.453857   -1.082232
     18          6           0       -1.193845   -2.736357   -1.887279
     19          6           0       -0.071716    2.368403   -0.615040
     20          6           0       -0.092196   -3.538715   -1.173979
     21          6           0        0.682784    3.639469   -0.446689
     22          6           0        4.982229   -0.847307    0.147578
     23          6           0       -3.839270   -0.222195   -0.465745
     24          6           0       -0.695721   -4.581146   -0.258330
     25          6           0        0.793951   -4.198127   -2.210384
     26          6           0        5.479156   -2.050387   -0.661274
     27          6           0        2.809039    0.171430    0.272692
     28          6           0        6.102129    0.200257    0.060436
     29          6           0        6.841661   -1.640591   -1.205211
     30          6           0        0.692090    4.291939    0.792688
     31          6           0        1.372398    4.204867   -1.524775
     32          6           0       -4.373748    0.406696   -1.603533
     33          6           0       -3.893572    0.476835    0.752984
     34          6           0        1.384849    5.490545    0.949954
     35          6           0        2.063931    5.405107   -1.364870
     36          6           0       -4.923868    1.671840   -1.551043
     37          6           0       -4.438299    1.744878    0.838315
     38          6           0        2.071995    6.049154   -0.128246
     39          6           0       -4.964860    2.381751   -0.317961
     40          1           0       -1.338607    0.472121    0.871741
     41          1           0        0.844745    1.566202    1.183632
     42          1           0       -0.006783   -0.627689   -1.713968
     43          1           0       -1.502179    0.406896   -1.537864
     44          1           0       -2.036093   -3.442567   -2.153724
     45          1           0       -0.775724   -2.344715   -2.860902
     46          1           0       -0.172568    2.121758   -1.705742
     47          1           0       -1.108351    2.497415   -0.199652
     48          1           0        0.536593   -2.835622   -0.556076
     49          1           0        1.852935    0.670194   -1.454963
     50          1           0        4.742073   -1.115672    1.209250
     51          1           0       -1.380494   -4.101621    0.484661
     52          1           0        0.110080   -5.113615    0.302005
     53          1           0       -1.276037   -5.334802   -0.843815
     54          1           0        1.312470   -3.429989   -2.833100
     55          1           0        1.567450   -4.826188   -1.706234
     56          1           0        0.191598   -4.853976   -2.884379
     57          1           0        4.768692   -2.289635   -1.491043
     58          1           0        5.560802   -2.948331   -0.001817
     59          1           0        6.499246    0.466233    1.073018
     60          1           0        5.762840    1.121753   -0.478736
     61          1           0        7.655131   -2.343951   -0.891486
     62          1           0        6.834326   -1.546075   -2.321769
     63          1           0        0.150390    3.853982    1.644987
     64          1           0        1.371308    3.701519   -2.502885
     65          1           0       -4.371300   -0.141337   -2.563787
     66          1           0       -3.499686    0.002752    1.677017
     67          1           0        1.390352    5.995435    1.927294
     68          1           0        2.605018    5.842291   -2.216881
     69          1           0       -5.335410    2.127625   -2.463574
     70          1           0       -4.460943    2.257460    1.812256
     71          1           0        2.619378    6.994622   -0.002398
     72          1           0       -1.816485   -2.905909    2.288366
     73          1           0        1.756084   -1.137712    2.849418
     74          1           0       -5.629747    4.062370    0.631688
     75          1           0       -5.977080    4.008530   -1.025559
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0992226      0.0668391      0.0491539
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.5630010584 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692678073473     A.U. after   11 cycles
             Convg  =    0.6584D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000057958    0.000059932    0.000182994
      2       15           0.000270424    0.000071080    0.000004556
      3        8          -0.000145663    0.000007376    0.000148718
      4        8           0.000038035    0.000057187   -0.000001557
      5        8          -0.000013617    0.000014840    0.000010265
      6        8           0.000090444   -0.000048112   -0.000009549
      7        8          -0.000052015    0.000010997   -0.000058027
      8        8          -0.000013300   -0.000041458   -0.000038216
      9        8           0.000010808   -0.000015807    0.000041851
     10        8          -0.000019212   -0.000063283    0.000052763
     11        8          -0.000055261    0.000018943   -0.000004447
     12        7          -0.000223761   -0.000306313    0.000078645
     13        7           0.000012568   -0.000193944   -0.000091303
     14        7          -0.000026961    0.000059183   -0.000011369
     15        6           0.000132382    0.000065864   -0.000151755
     16        6           0.000041935    0.000088874    0.000061033
     17        6          -0.000019377   -0.000033573    0.000010551
     18        6           0.000042917    0.000169580   -0.000082039
     19        6           0.000040383   -0.000030506    0.000020935
     20        6          -0.000011961   -0.000046703   -0.000082564
     21        6          -0.000041764   -0.000018405   -0.000059181
     22        6          -0.000031800   -0.000039111   -0.000073487
     23        6          -0.000009644    0.000034607    0.000017656
     24        6           0.000039911    0.000037944    0.000046156
     25        6           0.000007375   -0.000024468    0.000036244
     26        6           0.000030924    0.000014241    0.000035767
     27        6          -0.000015632    0.000069708   -0.000032371
     28        6          -0.000007685    0.000012626    0.000007529
     29        6          -0.000008092   -0.000017721   -0.000027178
     30        6           0.000022766    0.000032078    0.000028612
     31        6           0.000027620    0.000009112    0.000018487
     32        6          -0.000017602    0.000004818    0.000019489
     33        6           0.000013510   -0.000007429   -0.000010917
     34        6          -0.000011768   -0.000010368   -0.000011837
     35        6           0.000005732    0.000002327    0.000011612
     36        6          -0.000020350   -0.000030056    0.000068688
     37        6          -0.000000145    0.000024289   -0.000006828
     38        6           0.000014594    0.000018681    0.000005141
     39        6           0.000031312   -0.000020724   -0.000051485
     40        1           0.000065800   -0.000021046    0.000002138
     41        1          -0.000042084   -0.000025703    0.000017680
     42        1          -0.000014995    0.000034904   -0.000028132
     43        1           0.000017381    0.000021588    0.000038038
     44        1          -0.000000077    0.000042608   -0.000012895
     45        1           0.000001142   -0.000003370    0.000010689
     46        1          -0.000043050    0.000005874    0.000060464
     47        1          -0.000049724   -0.000000554   -0.000031551
     48        1          -0.000022229    0.000005985    0.000003142
     49        1          -0.000006626    0.000052186    0.000000595
     50        1          -0.000003048    0.000043106    0.000047126
     51        1           0.000006662    0.000016881   -0.000017658
     52        1          -0.000015145    0.000012708    0.000017765
     53        1           0.000004313    0.000004343   -0.000008256
     54        1           0.000001379   -0.000004917   -0.000001454
     55        1          -0.000001583    0.000017848   -0.000000422
     56        1          -0.000003721   -0.000001714   -0.000008239
     57        1           0.000006503    0.000013728   -0.000013431
     58        1          -0.000026776   -0.000027280    0.000003094
     59        1          -0.000000804    0.000005288   -0.000015486
     60        1          -0.000003425   -0.000010103    0.000000764
     61        1          -0.000000472    0.000003156   -0.000014097
     62        1          -0.000003909   -0.000006873    0.000019951
     63        1          -0.000011165   -0.000008997   -0.000012900
     64        1           0.000002988    0.000010438    0.000010167
     65        1          -0.000000386   -0.000004072   -0.000007500
     66        1           0.000010337   -0.000041350   -0.000018674
     67        1           0.000007385    0.000003931    0.000001225
     68        1          -0.000008261   -0.000005900    0.000002674
     69        1          -0.000008178    0.000017230   -0.000002484
     70        1          -0.000008926   -0.000002909   -0.000012290
     71        1          -0.000002688   -0.000006282   -0.000007293
     72        1           0.000077106   -0.000048213   -0.000032877
     73        1          -0.000119469   -0.000058530   -0.000090116
     74        1           0.000012064    0.000012970   -0.000013852
     75        1          -0.000002306    0.000016734    0.000010513
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000306313 RMS     0.000053077

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000318439 RMS     0.000045569
 Search for a local minimum.
 Step number  45 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45
 DE= -7.60D-06 DEPred=-6.77D-06 R= 1.12D+00
 SS=  1.41D+00  RLast= 3.92D-02 DXNew= 1.7026D+00 1.1746D-01
 Trust test= 1.12D+00 RLast= 3.92D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00123   0.00159   0.00234   0.00263   0.00322
     Eigenvalues ---    0.00375   0.00397   0.00427   0.00627   0.00795
     Eigenvalues ---    0.00838   0.00856   0.00927   0.01162   0.01374
     Eigenvalues ---    0.01431   0.01483   0.01554   0.01566   0.01680
     Eigenvalues ---    0.01952   0.01989   0.02001   0.02108   0.02147
     Eigenvalues ---    0.02154   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02159
     Eigenvalues ---    0.02160   0.02171   0.02184   0.02284   0.02411
     Eigenvalues ---    0.02682   0.02969   0.03402   0.03490   0.03945
     Eigenvalues ---    0.04118   0.04161   0.04348   0.04614   0.04749
     Eigenvalues ---    0.04877   0.05015   0.05091   0.05181   0.05297
     Eigenvalues ---    0.05394   0.05414   0.05545   0.05588   0.05612
     Eigenvalues ---    0.05637   0.05677   0.05725   0.05760   0.05860
     Eigenvalues ---    0.05937   0.06191   0.06572   0.06638   0.06811
     Eigenvalues ---    0.07273   0.07380   0.08521   0.08789   0.09318
     Eigenvalues ---    0.09956   0.10302   0.10662   0.11024   0.11162
     Eigenvalues ---    0.11571   0.11786   0.11833   0.11993   0.12784
     Eigenvalues ---    0.13084   0.13736   0.13877   0.14062   0.15065
     Eigenvalues ---    0.15340   0.15769   0.15924   0.15975   0.15983
     Eigenvalues ---    0.15994   0.15999   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16014   0.16026
     Eigenvalues ---    0.16048   0.16055   0.16101   0.16149   0.16381
     Eigenvalues ---    0.16474   0.16797   0.17682   0.18041   0.18608
     Eigenvalues ---    0.19918   0.20493   0.20647   0.21472   0.21998
     Eigenvalues ---    0.22001   0.22010   0.22073   0.22181   0.22677
     Eigenvalues ---    0.22921   0.23343   0.23550   0.23834   0.24187
     Eigenvalues ---    0.24842   0.24972   0.25019   0.25173   0.25429
     Eigenvalues ---    0.26070   0.27387   0.28944   0.29213   0.29525
     Eigenvalues ---    0.29570   0.30616   0.30915   0.31059   0.31597
     Eigenvalues ---    0.31939   0.33249   0.33689   0.33899   0.33981
     Eigenvalues ---    0.34037   0.34052   0.34122   0.34152   0.34190
     Eigenvalues ---    0.34210   0.34221   0.34232   0.34238   0.34245
     Eigenvalues ---    0.34282   0.34337   0.34375   0.34401   0.34496
     Eigenvalues ---    0.34555   0.34729   0.34865   0.35066   0.35157
     Eigenvalues ---    0.35161   0.35178   0.35197   0.35230   0.35253
     Eigenvalues ---    0.35270   0.35277   0.35470   0.35721   0.36454
     Eigenvalues ---    0.37531   0.38291   0.39217   0.41037   0.42023
     Eigenvalues ---    0.42141   0.42371   0.43342   0.43837   0.44637
     Eigenvalues ---    0.45437   0.45612   0.45752   0.46182   0.46318
     Eigenvalues ---    0.46412   0.46475   0.46508   0.46525   0.46665
     Eigenvalues ---    0.46934   0.47668   0.48053   0.48732   0.49660
     Eigenvalues ---    0.50142   0.51250   0.51493   0.53346   0.60564
     Eigenvalues ---    0.63925   0.72828   0.75542   0.81478   0.85741
     Eigenvalues ---    0.92298   0.96378   0.97035   1.879611000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    45   44   43   42   41
 RFO step:  Lambda=-1.29209959D-06.
 DIIS coeffs:      1.07673      0.05939     -0.17758     -0.02665      0.06810
 Iteration  1 RMS(Cart)=  0.00450860 RMS(Int)=  0.00000885
 Iteration  2 RMS(Cart)=  0.00000921 RMS(Int)=  0.00000637
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000637
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66821   0.00006  -0.00009   0.00002  -0.00006   2.66815
    R2        2.67700  -0.00003  -0.00003  -0.00014  -0.00017   2.67683
    R3        3.10963   0.00011   0.00001   0.00034   0.00036   3.10999
    R4        3.13838  -0.00007  -0.00006  -0.00002  -0.00008   3.13830
    R5        3.06545  -0.00011  -0.00021  -0.00013  -0.00034   3.06511
    R6        2.98596  -0.00004  -0.00002  -0.00006  -0.00008   2.98588
    R7        2.98263   0.00007   0.00011   0.00013   0.00024   2.98287
    R8        2.75457  -0.00004  -0.00006  -0.00006  -0.00012   2.75445
    R9        2.65502  -0.00006   0.00001  -0.00001   0.00000   2.65501
   R10        2.71754   0.00005  -0.00011  -0.00001  -0.00012   2.71742
   R11        2.61072   0.00005   0.00008  -0.00008   0.00000   2.61072
   R12        2.69835   0.00000   0.00000  -0.00006  -0.00006   2.69829
   R13        2.70541  -0.00001   0.00002  -0.00008  -0.00006   2.70535
   R14        1.82069   0.00008   0.00004   0.00004   0.00009   1.82078
   R15        1.81605   0.00015   0.00008   0.00017   0.00025   1.81629
   R16        2.35273   0.00004  -0.00009   0.00002  -0.00007   2.35266
   R17        2.70967  -0.00007   0.00003  -0.00007  -0.00004   2.70963
   R18        2.73548   0.00023   0.00004   0.00044   0.00048   2.73596
   R19        2.72977   0.00007  -0.00012   0.00032   0.00020   2.72997
   R20        2.60253   0.00009   0.00000   0.00033   0.00034   2.60286
   R21        1.87911   0.00000   0.00017   0.00003   0.00020   1.87932
   R22        2.59606  -0.00009  -0.00011  -0.00006  -0.00017   2.59589
   R23        1.87159  -0.00002  -0.00001   0.00001   0.00000   1.87159
   R24        1.87090  -0.00002  -0.00001   0.00002   0.00000   1.87090
   R25        2.95752   0.00008  -0.00015   0.00018   0.00002   2.95754
   R26        2.92442  -0.00015   0.00003  -0.00021  -0.00019   2.92423
   R27        2.14192   0.00005  -0.00004   0.00010   0.00006   2.14198
   R28        2.91080  -0.00003   0.00006  -0.00013  -0.00007   2.91073
   R29        2.14437   0.00004   0.00003   0.00007   0.00011   2.14447
   R30        2.12996   0.00004   0.00016   0.00003   0.00020   2.13016
   R31        2.14040  -0.00002  -0.00017   0.00002  -0.00015   2.14025
   R32        2.90687   0.00001   0.00001   0.00006   0.00007   2.90694
   R33        2.13723   0.00002   0.00011  -0.00005   0.00006   2.13729
   R34        2.13476  -0.00001  -0.00007   0.00003  -0.00005   2.13472
   R35        2.81133  -0.00002   0.00003  -0.00007  -0.00004   2.81129
   R36        2.12175  -0.00007  -0.00012  -0.00008  -0.00020   2.12155
   R37        2.12441  -0.00006  -0.00003  -0.00009  -0.00011   2.12430
   R38        2.85925   0.00009   0.00016   0.00007   0.00023   2.85948
   R39        2.86231  -0.00003  -0.00007  -0.00005  -0.00012   2.86218
   R40        2.13089   0.00002   0.00000   0.00005   0.00005   2.13094
   R41        2.64687   0.00000   0.00002  -0.00002  -0.00001   2.64686
   R42        2.64394  -0.00005  -0.00002  -0.00008  -0.00010   2.64384
   R43        2.89602  -0.00001   0.00001  -0.00013  -0.00011   2.89590
   R44        2.90253   0.00001   0.00002  -0.00003  -0.00001   2.90252
   R45        2.11855   0.00006   0.00008   0.00005   0.00013   2.11868
   R46        2.65621  -0.00003  -0.00005  -0.00008  -0.00013   2.65609
   R47        2.65699  -0.00004   0.00006  -0.00008  -0.00003   2.65696
   R48        2.11353  -0.00002   0.00005  -0.00005   0.00000   2.11353
   R49        2.11008   0.00002   0.00002   0.00002   0.00005   2.11013
   R50        2.11071   0.00001  -0.00003   0.00000  -0.00003   2.11068
   R51        2.10996   0.00000   0.00003   0.00000   0.00003   2.10999
   R52        2.11018   0.00001   0.00004   0.00001   0.00005   2.11023
   R53        2.11044   0.00000   0.00002  -0.00001   0.00001   2.11045
   R54        2.87848   0.00003   0.00003   0.00000   0.00003   2.87851
   R55        2.11321   0.00001   0.00005  -0.00003   0.00002   2.11324
   R56        2.11096  -0.00002  -0.00006  -0.00003  -0.00009   2.11087
   R57        2.11596  -0.00001  -0.00002  -0.00003  -0.00005   2.11591
   R58        2.11698   0.00001   0.00004  -0.00003   0.00001   2.11699
   R59        2.11689   0.00000   0.00003  -0.00003  -0.00001   2.11689
   R60        2.11758  -0.00002  -0.00003  -0.00004  -0.00007   2.11751
   R61        2.63297   0.00000   0.00001  -0.00002  -0.00001   2.63296
   R62        2.08012  -0.00002   0.00005  -0.00006  -0.00002   2.08011
   R63        2.63504   0.00000   0.00001   0.00000   0.00000   2.63505
   R64        2.07875  -0.00001  -0.00001  -0.00001  -0.00002   2.07873
   R65        2.60890  -0.00003   0.00003  -0.00003  -0.00001   2.60890
   R66        2.08935   0.00001   0.00000   0.00000   0.00000   2.08936
   R67        2.61298  -0.00005  -0.00004  -0.00006  -0.00010   2.61288
   R68        2.09899  -0.00004  -0.00001  -0.00011  -0.00012   2.09887
   R69        2.63664  -0.00001   0.00000  -0.00002  -0.00002   2.63662
   R70        2.07882   0.00000   0.00000  -0.00001  -0.00001   2.07880
   R71        2.63487  -0.00001   0.00000  -0.00003  -0.00003   2.63484
   R72        2.07855   0.00000   0.00001   0.00000   0.00000   2.07855
   R73        2.68989  -0.00009  -0.00004  -0.00017  -0.00021   2.68968
   R74        2.07854  -0.00001   0.00000  -0.00003  -0.00003   2.07852
   R75        2.68570  -0.00003   0.00004  -0.00007  -0.00004   2.68567
   R76        2.08026  -0.00001   0.00001  -0.00001  -0.00001   2.08025
   R77        2.07816   0.00001   0.00000   0.00001   0.00000   2.07817
    A1        2.00248   0.00001   0.00016   0.00005   0.00021   2.00269
    A2        1.90690   0.00011  -0.00007   0.00032   0.00025   1.90715
    A3        1.91328  -0.00005  -0.00012  -0.00019  -0.00030   1.91297
    A4        1.90106  -0.00007  -0.00009  -0.00004  -0.00012   1.90094
    A5        1.91333   0.00007  -0.00004   0.00016   0.00013   1.91345
    A6        1.81764  -0.00007   0.00014  -0.00034  -0.00020   1.81745
    A7        1.80972  -0.00013   0.00025  -0.00042  -0.00017   1.80955
    A8        1.74910  -0.00010  -0.00054  -0.00031  -0.00085   1.74825
    A9        1.93906   0.00008  -0.00005  -0.00012  -0.00017   1.93889
   A10        1.81593   0.00022  -0.00056   0.00056   0.00000   1.81593
   A11        2.00991  -0.00003   0.00063   0.00042   0.00105   2.01096
   A12        2.10212  -0.00005   0.00015  -0.00026  -0.00011   2.10201
   A13        2.06722  -0.00015   0.00048  -0.00007   0.00041   2.06763
   A14        2.04082   0.00013  -0.00018   0.00017  -0.00001   2.04080
   A15        1.93307   0.00000   0.00001  -0.00008  -0.00007   1.93301
   A16        2.03835  -0.00008   0.00004  -0.00015  -0.00012   2.03823
   A17        2.04966   0.00001  -0.00017   0.00004  -0.00013   2.04952
   A18        2.21198  -0.00007   0.00016   0.00012   0.00028   2.21226
   A19        2.05405  -0.00003  -0.00010  -0.00030  -0.00040   2.05365
   A20        2.01375   0.00009   0.00007   0.00017   0.00024   2.01399
   A21        2.10254   0.00000  -0.00010  -0.00074  -0.00078   2.10176
   A22        2.05814   0.00001   0.00006  -0.00039  -0.00027   2.05787
   A23        2.04974  -0.00001   0.00004  -0.00079  -0.00069   2.04905
   A24        2.06897  -0.00001   0.00015  -0.00038  -0.00020   2.06876
   A25        2.07085  -0.00001   0.00013  -0.00038  -0.00021   2.07064
   A26        2.05272   0.00001   0.00015  -0.00035  -0.00016   2.05257
   A27        1.90030   0.00006   0.00009  -0.00023  -0.00014   1.90016
   A28        1.94794  -0.00009  -0.00026  -0.00009  -0.00035   1.94759
   A29        1.90795  -0.00001  -0.00026   0.00004  -0.00022   1.90773
   A30        1.92447   0.00010   0.00005   0.00026   0.00031   1.92478
   A31        1.87135   0.00001  -0.00026   0.00029   0.00003   1.87138
   A32        1.91017  -0.00007   0.00064  -0.00026   0.00038   1.91055
   A33        2.00433   0.00003  -0.00008   0.00015   0.00008   2.00440
   A34        1.95084  -0.00004   0.00006  -0.00012  -0.00006   1.95078
   A35        1.85694   0.00000   0.00001  -0.00019  -0.00018   1.85675
   A36        1.90107   0.00000   0.00015   0.00009   0.00024   1.90131
   A37        1.86590   0.00003  -0.00021   0.00037   0.00017   1.86607
   A38        1.87838  -0.00002   0.00006  -0.00033  -0.00027   1.87812
   A39        2.06688  -0.00032   0.00013  -0.00019  -0.00006   2.06682
   A40        1.89451   0.00005  -0.00017   0.00013  -0.00004   1.89447
   A41        1.88691   0.00011   0.00012  -0.00028  -0.00016   1.88675
   A42        1.88107   0.00017  -0.00024   0.00042   0.00018   1.88125
   A43        1.84417   0.00002   0.00006  -0.00022  -0.00016   1.84401
   A44        1.88301  -0.00002   0.00012   0.00016   0.00027   1.88328
   A45        2.02155   0.00004   0.00011   0.00008   0.00019   2.02174
   A46        1.89153   0.00004   0.00004   0.00005   0.00009   1.89162
   A47        1.89577  -0.00004  -0.00026   0.00002  -0.00024   1.89553
   A48        1.89323  -0.00005   0.00000  -0.00026  -0.00026   1.89298
   A49        1.89169   0.00001  -0.00003   0.00013   0.00010   1.89179
   A50        1.86405   0.00001   0.00015  -0.00004   0.00011   1.86416
   A51        1.95479  -0.00001  -0.00024   0.00000  -0.00024   1.95455
   A52        1.92653   0.00000   0.00004  -0.00007  -0.00002   1.92650
   A53        1.87751   0.00001   0.00019   0.00007   0.00026   1.87777
   A54        1.92109   0.00000   0.00023  -0.00006   0.00017   1.92126
   A55        1.90477   0.00000  -0.00005  -0.00007  -0.00012   1.90466
   A56        1.87688   0.00001  -0.00018   0.00013  -0.00005   1.87683
   A57        1.93298   0.00000  -0.00006  -0.00004  -0.00010   1.93288
   A58        1.90581   0.00000   0.00000   0.00008   0.00008   1.90589
   A59        1.90522   0.00001   0.00003   0.00016   0.00019   1.90541
   A60        1.92571  -0.00001   0.00013  -0.00010   0.00003   1.92573
   A61        1.89694   0.00001  -0.00005  -0.00003  -0.00008   1.89686
   A62        1.89670  -0.00001  -0.00005  -0.00007  -0.00012   1.89657
   A63        2.09613  -0.00003  -0.00009  -0.00003  -0.00012   2.09601
   A64        2.10371   0.00000   0.00003  -0.00002   0.00001   2.10372
   A65        2.08323   0.00003   0.00006   0.00005   0.00011   2.08334
   A66        1.86354  -0.00001   0.00005  -0.00006  -0.00002   1.86352
   A67        1.91044   0.00001   0.00000   0.00006   0.00006   1.91050
   A68        1.92733   0.00001   0.00001   0.00008   0.00009   1.92742
   A69        1.84320  -0.00001  -0.00001  -0.00002  -0.00003   1.84317
   A70        1.96207  -0.00001  -0.00003  -0.00009  -0.00012   1.96195
   A71        1.95323   0.00000  -0.00002   0.00003   0.00001   1.95325
   A72        2.09657  -0.00004   0.00016  -0.00022  -0.00007   2.09650
   A73        2.12969   0.00005  -0.00018   0.00023   0.00004   2.12973
   A74        2.05388   0.00000   0.00000   0.00003   0.00004   2.05391
   A75        1.92928   0.00002  -0.00007   0.00000  -0.00007   1.92921
   A76        1.92237   0.00001   0.00006   0.00001   0.00007   1.92244
   A77        1.93360  -0.00001   0.00001  -0.00006  -0.00004   1.93356
   A78        1.88907  -0.00001  -0.00013   0.00000  -0.00013   1.88894
   A79        1.89591  -0.00001   0.00015   0.00000   0.00015   1.89606
   A80        1.89254   0.00000  -0.00003   0.00005   0.00002   1.89257
   A81        1.93243  -0.00001  -0.00003  -0.00001  -0.00004   1.93239
   A82        1.91898   0.00000   0.00001   0.00003   0.00004   1.91902
   A83        1.93164   0.00001   0.00009   0.00002   0.00011   1.93175
   A84        1.89342   0.00000   0.00000   0.00003   0.00003   1.89345
   A85        1.89431   0.00000  -0.00002  -0.00004  -0.00006   1.89425
   A86        1.89207  -0.00001  -0.00005  -0.00004  -0.00008   1.89199
   A87        1.84140   0.00000   0.00001  -0.00003  -0.00003   1.84137
   A88        1.93219   0.00001  -0.00002   0.00012   0.00010   1.93229
   A89        1.92108   0.00000  -0.00001  -0.00014  -0.00015   1.92092
   A90        1.94001  -0.00001  -0.00007   0.00001  -0.00006   1.93995
   A91        1.94087  -0.00001  -0.00003  -0.00008  -0.00010   1.94077
   A92        1.88862   0.00001   0.00012   0.00011   0.00024   1.88886
   A93        2.08419   0.00005   0.00005   0.00012   0.00017   2.08436
   A94        1.95516   0.00000  -0.00001   0.00006   0.00006   1.95521
   A95        2.24303  -0.00006  -0.00003  -0.00020  -0.00023   2.24280
   A96        1.89549   0.00001   0.00002   0.00006   0.00007   1.89556
   A97        1.86269  -0.00001   0.00000  -0.00006  -0.00006   1.86263
   A98        1.88052  -0.00001  -0.00002  -0.00005  -0.00007   1.88045
   A99        1.94904   0.00000  -0.00002  -0.00004  -0.00006   1.94898
   A100       1.94711   0.00000  -0.00005   0.00008   0.00002   1.94714
   A101       1.92545   0.00000   0.00008   0.00001   0.00009   1.92554
   A102       1.90437   0.00000  -0.00002  -0.00002  -0.00004   1.90433
   A103       1.85592   0.00000   0.00000  -0.00003  -0.00003   1.85589
   A104       1.87055   0.00000  -0.00003   0.00001  -0.00002   1.87053
   A105       1.96127   0.00000  -0.00003   0.00004   0.00001   1.96128
   A106       1.95266   0.00000   0.00005  -0.00001   0.00004   1.95270
   A107       1.91428   0.00000   0.00003   0.00001   0.00004   1.91432
   A108       2.09892  -0.00001  -0.00004  -0.00002  -0.00006   2.09886
   A109       2.09038   0.00001   0.00001   0.00006   0.00006   2.09044
   A110       2.09389   0.00000   0.00003  -0.00003   0.00000   2.09389
   A111       2.09893  -0.00001  -0.00004  -0.00003  -0.00007   2.09886
   A112       2.09411  -0.00001  -0.00002  -0.00002  -0.00004   2.09407
   A113       2.09015   0.00002   0.00006   0.00005   0.00011   2.09026
   A114       2.13028   0.00000   0.00001  -0.00002  -0.00001   2.13027
   A115       2.07192   0.00000  -0.00002   0.00005   0.00003   2.07195
   A116       2.08075  -0.00001   0.00001  -0.00003  -0.00002   2.08072
   A117       2.12309   0.00000   0.00000  -0.00003  -0.00003   2.12306
   A118       2.08886   0.00002  -0.00002   0.00017   0.00015   2.08901
   A119       2.07120  -0.00002   0.00002  -0.00014  -0.00012   2.07107
   A120       2.09678  -0.00001  -0.00001  -0.00001  -0.00002   2.09676
   A121       2.09162   0.00000  -0.00002  -0.00002  -0.00004   2.09158
   A122       2.09478   0.00001   0.00003   0.00003   0.00006   2.09484
   A123       2.09690   0.00000   0.00001   0.00000   0.00001   2.09691
   A124       2.09123   0.00001   0.00001   0.00003   0.00005   2.09128
   A125       2.09505  -0.00001  -0.00002  -0.00003  -0.00005   2.09500
   A126       2.09607  -0.00001  -0.00002  -0.00002  -0.00005   2.09602
   A127       2.09126  -0.00001  -0.00001  -0.00008  -0.00010   2.09116
   A128       2.09584   0.00002   0.00003   0.00011   0.00014   2.09599
   A129       2.10215   0.00000  -0.00003  -0.00002  -0.00004   2.10211
   A130       2.08256   0.00000   0.00002   0.00000   0.00002   2.08258
   A131       2.09847   0.00000   0.00000   0.00002   0.00002   2.09850
   A132       2.09161   0.00001   0.00002   0.00001   0.00003   2.09164
   A133       2.09545   0.00001   0.00000   0.00002   0.00002   2.09547
   A134       2.09612  -0.00001  -0.00002  -0.00003  -0.00005   2.09607
   A135       2.10998   0.00001   0.00000   0.00001   0.00001   2.10999
   A136       2.11170  -0.00002  -0.00003  -0.00007  -0.00010   2.11160
   A137       2.06080   0.00001   0.00003   0.00005   0.00009   2.06089
    D1        2.41852  -0.00004   0.00118  -0.00098   0.00020   2.41871
    D2       -0.63004  -0.00007  -0.00075  -0.00075  -0.00150  -0.63154
    D3       -1.66494   0.00000   0.00128  -0.00073   0.00055  -1.66439
    D4        1.56969  -0.00003  -0.00065  -0.00050  -0.00115   1.56854
    D5        0.37548   0.00001   0.00127  -0.00073   0.00054   0.37602
    D6       -2.67308  -0.00003  -0.00066  -0.00050  -0.00116  -2.67424
    D7       -0.58377  -0.00001  -0.00144  -0.00032  -0.00176  -0.58553
    D8        2.47198   0.00000  -0.00180   0.00019  -0.00161   2.47037
    D9       -2.79647  -0.00004  -0.00154  -0.00036  -0.00190  -2.79838
   D10        0.25927  -0.00004  -0.00189   0.00014  -0.00175   0.25752
   D11        1.45484   0.00005  -0.00150  -0.00022  -0.00171   1.45312
   D12       -1.77260   0.00006  -0.00185   0.00029  -0.00157  -1.77417
   D13        2.12900  -0.00014  -0.00085  -0.00047  -0.00133   2.12767
   D14       -2.28109   0.00003  -0.00156  -0.00008  -0.00164  -2.28274
   D15       -0.03980  -0.00006  -0.00175  -0.00065  -0.00240  -0.04221
   D16       -1.56718  -0.00001   0.00304   0.00120   0.00423  -1.56294
   D17        2.89345   0.00008   0.00372   0.00149   0.00521   2.89866
   D18        0.55488  -0.00002   0.00351   0.00100   0.00451   0.55939
   D19        0.04751   0.00006   0.00500   0.00206   0.00705   0.05456
   D20        1.91563  -0.00006   0.00494   0.00166   0.00660   1.92224
   D21       -2.08212   0.00007   0.00541   0.00261   0.00802  -2.07410
   D22        1.91851   0.00010  -0.00110   0.00050  -0.00060   1.91791
   D23       -2.23626   0.00021  -0.00114   0.00061  -0.00053  -2.23680
   D24       -0.12064   0.00006  -0.00069   0.00026  -0.00043  -0.12107
   D25        2.54395   0.00002  -0.00046   0.00114   0.00068   2.54463
   D26       -1.75197   0.00001  -0.00044   0.00111   0.00066  -1.75131
   D27        0.40593   0.00002  -0.00046   0.00124   0.00078   0.40671
   D28       -0.13056  -0.00001  -0.00051  -0.00257  -0.00308  -0.13363
   D29        2.97136  -0.00005  -0.00017  -0.00289  -0.00306   2.96830
   D30        0.10420   0.00000  -0.00027  -0.00016  -0.00043   0.10377
   D31        2.20786   0.00000  -0.00029  -0.00021  -0.00050   2.20736
   D32       -2.00744   0.00000  -0.00020  -0.00026  -0.00046  -2.00790
   D33       -0.11928  -0.00001  -0.00001  -0.00104  -0.00105  -0.12033
   D34       -2.23851  -0.00001   0.00004  -0.00106  -0.00102  -2.23953
   D35        1.99825   0.00000   0.00002  -0.00106  -0.00104   1.99721
   D36        1.15028  -0.00013  -0.00299   0.00054  -0.00245   1.14783
   D37       -2.98240  -0.00009  -0.00337   0.00109  -0.00229  -2.98468
   D38       -0.94414  -0.00002  -0.00326   0.00119  -0.00206  -0.94620
   D39       -2.08249  -0.00009  -0.00111   0.00030  -0.00081  -2.08330
   D40        0.06802  -0.00006  -0.00149   0.00084  -0.00065   0.06737
   D41        2.10628   0.00001  -0.00138   0.00095  -0.00043   2.10585
   D42       -1.89085   0.00003   0.00041  -0.00016   0.00025  -1.89060
   D43        0.24059   0.00001   0.00052  -0.00040   0.00012   0.24072
   D44        2.25960   0.00002   0.00058  -0.00040   0.00018   2.25977
   D45        1.33324   0.00000  -0.00130   0.00004  -0.00126   1.33198
   D46       -2.81850  -0.00001  -0.00119  -0.00020  -0.00139  -2.81989
   D47       -0.79950   0.00000  -0.00114  -0.00020  -0.00134  -0.80083
   D48       -1.39139  -0.00006  -0.00085  -0.00035  -0.00119  -1.39258
   D49        2.71482  -0.00005  -0.00104  -0.00050  -0.00153   2.71329
   D50        0.66899   0.00000  -0.00115   0.00008  -0.00107   0.66793
   D51        1.33962  -0.00007  -0.00029  -0.00572  -0.00601   1.33361
   D52       -0.83736  -0.00006  -0.00048  -0.00586  -0.00635  -0.84370
   D53       -2.88318  -0.00001  -0.00059  -0.00529  -0.00588  -2.88907
   D54        2.93910  -0.00002   0.00038  -0.00310  -0.00273   2.93637
   D55       -0.24666  -0.00006   0.00076  -0.00346  -0.00270  -0.24936
   D56        0.20618  -0.00001  -0.00018   0.00215   0.00197   0.20815
   D57       -2.97959  -0.00006   0.00020   0.00180   0.00200  -2.97758
   D58        2.94126  -0.00001   0.00063  -0.00122  -0.00059   2.94067
   D59       -0.24133  -0.00001   0.00079  -0.00143  -0.00065  -0.24197
   D60        0.25430   0.00001  -0.00071   0.00150   0.00080   0.25510
   D61       -2.92829   0.00001  -0.00056   0.00129   0.00074  -2.92755
   D62        0.99543   0.00003   0.00203  -0.00063   0.00140   0.99683
   D63       -3.08488   0.00000   0.00217  -0.00060   0.00157  -3.08331
   D64       -1.05989  -0.00001   0.00220  -0.00074   0.00147  -1.05843
   D65       -1.14716   0.00003   0.00226  -0.00053   0.00173  -1.14543
   D66        1.05573   0.00000   0.00240  -0.00050   0.00190   1.05763
   D67        3.08071  -0.00001   0.00244  -0.00064   0.00180   3.08251
   D68        3.05779   0.00006   0.00162  -0.00054   0.00108   3.05887
   D69       -1.02251   0.00003   0.00176  -0.00051   0.00125  -1.02126
   D70        1.00247   0.00001   0.00180  -0.00065   0.00115   1.00362
   D71        0.88632  -0.00009   0.00256  -0.00008   0.00248   0.88880
   D72       -1.27087  -0.00007   0.00291  -0.00049   0.00242  -1.26845
   D73        3.00266  -0.00013   0.00285  -0.00075   0.00210   3.00476
   D74        3.00074   0.00000   0.00253  -0.00025   0.00228   3.00301
   D75        0.84354   0.00003   0.00288  -0.00066   0.00222   0.84576
   D76       -1.16612  -0.00004   0.00282  -0.00092   0.00190  -1.16421
   D77       -1.22801   0.00003   0.00263   0.00010   0.00273  -1.22529
   D78        2.89798   0.00005   0.00297  -0.00030   0.00267   2.90065
   D79        0.88832  -0.00002   0.00292  -0.00057   0.00235   0.89067
   D80       -1.21917   0.00002  -0.00108   0.00042  -0.00066  -1.21983
   D81        0.92797   0.00001  -0.00092   0.00029  -0.00063   0.92735
   D82        2.97098   0.00002  -0.00100   0.00045  -0.00055   2.97043
   D83        2.83065   0.00001  -0.00114   0.00024  -0.00090   2.82975
   D84       -1.30539   0.00000  -0.00097   0.00011  -0.00086  -1.30626
   D85        0.73761   0.00001  -0.00106   0.00027  -0.00078   0.73683
   D86        0.81370  -0.00002  -0.00100  -0.00008  -0.00108   0.81262
   D87        2.96084  -0.00002  -0.00084  -0.00020  -0.00104   2.95980
   D88       -1.27934  -0.00001  -0.00092  -0.00004  -0.00096  -1.28030
   D89        1.46375   0.00004   0.00091   0.00060   0.00152   1.46526
   D90       -2.69546   0.00003   0.00104   0.00050   0.00154  -2.69392
   D91       -0.62416   0.00002   0.00099   0.00056   0.00155  -0.62262
   D92       -0.66679   0.00000   0.00078   0.00068   0.00146  -0.66533
   D93        1.45719  -0.00001   0.00091   0.00058   0.00149   1.45868
   D94       -2.75470  -0.00001   0.00086   0.00063   0.00150  -2.75321
   D95       -2.68454   0.00002   0.00062   0.00079   0.00142  -2.68313
   D96       -0.56056   0.00001   0.00075   0.00069   0.00144  -0.55912
   D97        1.51073   0.00001   0.00070   0.00075   0.00145   1.51218
   D98       -1.22578   0.00000   0.00083   0.00127   0.00210  -1.22368
   D99        1.93201   0.00000   0.00090   0.00141   0.00231   1.93432
   D100       2.90719   0.00001   0.00078   0.00139   0.00217   2.90936
   D101      -0.21821   0.00001   0.00084   0.00154   0.00238  -0.21583
   D102       0.85124   0.00000   0.00089   0.00131   0.00220   0.85344
   D103      -2.27415   0.00001   0.00095   0.00146   0.00241  -2.27174
   D104      -0.99285   0.00000   0.00093   0.00106   0.00198  -0.99087
   D105      -3.07961   0.00000   0.00109   0.00105   0.00214  -3.07747
   D106       1.10973   0.00000   0.00108   0.00102   0.00209   1.11183
   D107      -3.10510   0.00001   0.00088   0.00105   0.00193  -3.10318
   D108       1.09132   0.00000   0.00105   0.00104   0.00209   1.09341
   D109      -1.00252   0.00000   0.00103   0.00101   0.00204  -1.00048
   D110       1.10002   0.00001   0.00090   0.00121   0.00211   1.10213
   D111      -0.98674   0.00001   0.00106   0.00120   0.00227  -0.98447
   D112      -3.08058   0.00001   0.00105   0.00117   0.00222  -3.07836
   D113       1.09933   0.00000   0.00017   0.00063   0.00080   1.10013
   D114      -3.09186   0.00001   0.00016   0.00068   0.00084  -3.09102
   D115      -1.00204   0.00001   0.00016   0.00067   0.00083  -1.00121
   D116      -3.05548   0.00000   0.00018   0.00057   0.00075  -3.05473
   D117      -0.96348   0.00000   0.00016   0.00062   0.00078  -0.96270
   D118       1.12634   0.00000   0.00017   0.00061   0.00078   1.12712
   D119      -0.97727   0.00000   0.00017   0.00043   0.00060  -0.97667
   D120       1.11473   0.00000   0.00015   0.00048   0.00063   1.11536
   D121      -3.07863   0.00000   0.00016   0.00047   0.00063  -3.07801
   D122      -3.12861   0.00000   0.00012   0.00016   0.00028  -3.12834
   D123       0.01422   0.00000   0.00017   0.00012   0.00029   0.01451
   D124      -0.00302   0.00000   0.00005   0.00001   0.00007  -0.00296
   D125       3.13981   0.00000   0.00011  -0.00003   0.00008   3.13989
   D126       3.12759   0.00000  -0.00011  -0.00015  -0.00026   3.12732
   D127      -0.01532  -0.00001  -0.00015  -0.00022  -0.00037  -0.01569
   D128       0.00207   0.00000  -0.00004  -0.00001  -0.00005   0.00202
   D129      -3.14084   0.00000  -0.00008  -0.00008  -0.00016  -3.14100
   D130       2.01082   0.00000  -0.00040  -0.00179  -0.00220   2.00862
   D131      -0.08963   0.00000  -0.00031  -0.00185  -0.00216  -0.09179
   D132      -2.17685  -0.00001  -0.00044  -0.00198  -0.00242  -2.17927
   D133      -0.02168  -0.00001  -0.00042  -0.00182  -0.00224  -0.02392
   D134      -2.12213   0.00000  -0.00033  -0.00188  -0.00220  -2.12433
   D135       2.07383  -0.00001  -0.00046  -0.00200  -0.00246   2.07137
   D136      -2.15626   0.00000  -0.00038  -0.00179  -0.00217  -2.15843
   D137       2.02647   0.00000  -0.00028  -0.00185  -0.00213   2.02434
   D138      -0.06075  -0.00001  -0.00041  -0.00197  -0.00239  -0.06314
   D139      -2.04788   0.00001   0.00038   0.00133   0.00171  -2.04616
   D140       2.18597   0.00001   0.00039   0.00139   0.00178   2.18775
   D141       0.02222   0.00001   0.00034   0.00135   0.00169   0.02391
   D142      -0.04750   0.00000   0.00043   0.00127   0.00170  -0.04579
   D143      -2.09684   0.00001   0.00044   0.00133   0.00177  -2.09507
   D144       2.02259   0.00000   0.00039   0.00129   0.00168   2.02427
   D145       2.09274  -0.00001   0.00038   0.00117   0.00155   2.09429
   D146       0.04340   0.00000   0.00039   0.00123   0.00161   0.04501
   D147      -2.12035  -0.00001   0.00034   0.00119   0.00152  -2.11883
   D148       3.07175   0.00001  -0.00022   0.00045   0.00023   3.07198
   D149      -0.04621   0.00000  -0.00028   0.00037   0.00009  -0.04611
   D150       0.01234  -0.00001   0.00013  -0.00004   0.00009   0.01243
   D151      -3.10562  -0.00001   0.00007  -0.00012  -0.00005  -3.10566
   D152      -3.06970   0.00000   0.00022  -0.00058  -0.00036  -3.07005
   D153       0.06216   0.00000   0.00003  -0.00047  -0.00044   0.06172
   D154      -0.01195   0.00000  -0.00012  -0.00010  -0.00022  -0.01216
   D155       3.11991   0.00001  -0.00031   0.00001  -0.00030   3.11961
   D156       0.08416   0.00001   0.00028   0.00180   0.00208   0.08624
   D157       2.13809   0.00000   0.00025   0.00177   0.00202   2.14010
   D158      -1.98264   0.00001   0.00030   0.00181   0.00210  -1.98054
   D159       2.17947   0.00001   0.00022   0.00193   0.00214   2.18162
   D160      -2.04979   0.00001   0.00018   0.00190   0.00208  -2.04770
   D161       0.11267   0.00001   0.00023   0.00194   0.00217   0.11484
   D162      -1.99827   0.00001   0.00031   0.00203   0.00233  -1.99594
   D163       0.05565   0.00001   0.00027   0.00200   0.00227   0.05793
   D164       2.21811   0.00001   0.00032   0.00204   0.00236   2.22047
   D165       0.00190   0.00000  -0.00003   0.00000  -0.00003   0.00186
   D166      -3.13804   0.00000  -0.00004  -0.00003  -0.00008  -3.13812
   D167      -3.14094   0.00000  -0.00008   0.00003  -0.00005  -3.14099
   D168       0.00231   0.00000  -0.00010   0.00000  -0.00009   0.00222
   D169       0.00002   0.00000   0.00001  -0.00001   0.00000   0.00001
   D170       3.13983   0.00000   0.00002  -0.00003  -0.00001   3.13981
   D171      -3.14027   0.00000   0.00005   0.00006   0.00011  -3.14016
   D172      -0.00046   0.00000   0.00006   0.00004   0.00010  -0.00036
   D173      -0.00163   0.00000  -0.00009   0.00014   0.00005  -0.00158
   D174      -3.13740   0.00000  -0.00005   0.00003  -0.00002  -3.13743
   D175       3.11621   0.00000  -0.00003   0.00022   0.00019   3.11640
   D176      -0.01957   0.00000   0.00001   0.00011   0.00012  -0.01945
   D177       0.00090   0.00000   0.00007   0.00014   0.00020   0.00110
   D178      -3.14129   0.00001  -0.00004   0.00022   0.00018  -3.14112
   D179      -3.13106   0.00000   0.00026   0.00003   0.00029  -3.13077
   D180       0.00994   0.00000   0.00015   0.00011   0.00026   0.01020
   D181       0.00021   0.00000  -0.00001  -0.00001  -0.00002   0.00019
   D182      -3.14030   0.00000  -0.00001  -0.00001  -0.00003  -3.14033
   D183       3.14014   0.00000   0.00001   0.00002   0.00003   3.14017
   D184      -0.00037   0.00000   0.00000   0.00002   0.00002  -0.00035
   D185      -0.00117   0.00000   0.00002   0.00002   0.00004  -0.00113
   D186       3.13934   0.00000   0.00002   0.00002   0.00004   3.13939
   D187      -3.14097   0.00000   0.00001   0.00004   0.00005  -3.14093
   D188      -0.00046   0.00000   0.00001   0.00004   0.00006  -0.00041
   D189       3.09219   0.00000   0.00018  -0.00030  -0.00012   3.09206
   D190      -0.00958   0.00000   0.00003  -0.00010  -0.00006  -0.00964
   D191      -0.05524   0.00000   0.00014  -0.00019  -0.00006  -0.05529
   D192       3.12619   0.00000  -0.00001   0.00001   0.00000   3.12619
   D193      -3.09178   0.00000  -0.00017   0.00017   0.00000  -3.09178
   D194       0.00994  -0.00001  -0.00002  -0.00004  -0.00006   0.00988
   D195       0.05042  -0.00001  -0.00006   0.00009   0.00002   0.05044
   D196      -3.13105  -0.00001   0.00009  -0.00012  -0.00003  -3.13108
         Item               Value     Threshold  Converged?
 Maximum Force            0.000318     0.000450     YES
 RMS     Force            0.000046     0.000300     YES
 Maximum Displacement     0.016485     0.001800     NO 
 RMS     Displacement     0.004508     0.001200     NO 
 Predicted change in Energy=-2.257783D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.280504   -1.781899   -0.560766
      2         15           0       -0.416839   -1.243711    2.565532
      3          8           0        0.125922   -0.988360    1.058533
      4          8           0        3.808829   -0.355504   -0.522440
      5          8           0        7.189289   -0.357365   -0.683186
      6          8           0       -4.059710   -2.507768   -1.487849
      7          8           0       -3.224299   -2.346553    0.737128
      8          8           0       -0.901169   -2.747469    2.538480
      9          8           0        0.952126   -1.296219    3.349583
     10          8           0        2.895154    0.071592    1.510140
     11          8           0       -1.438102   -0.268710    2.927433
     12          7           0       -1.748649   -1.627276   -1.142107
     13          7           0        1.838423    0.805503   -0.471509
     14          7           0       -5.447514    3.668029   -0.262504
     15          6           0       -0.454309    0.044973    0.303879
     16          6           0        0.589768    1.199173    0.139115
     17          6           0       -0.922610   -0.456732   -1.083042
     18          6           0       -1.196067   -2.740269   -1.885107
     19          6           0       -0.071789    2.367703   -0.615451
     20          6           0       -0.095317   -3.542845   -1.170580
     21          6           0        0.682531    3.638647   -0.445574
     22          6           0        4.982811   -0.846060    0.147606
     23          6           0       -3.837876   -0.220366   -0.466260
     24          6           0       -0.700227   -4.584157   -0.254370
     25          6           0        0.790950   -4.203702   -2.205866
     26          6           0        5.479360   -2.052375   -0.656531
     27          6           0        2.809221    0.171752    0.272180
     28          6           0        6.101507    0.202166    0.053348
     29          6           0        6.838955   -1.642530   -1.207711
     30          6           0        0.693163    4.288541    0.795140
     31          6           0        1.370326    4.206509   -1.523460
     32          6           0       -4.369843    0.408801   -1.604989
     33          6           0       -3.892550    0.479322    0.752057
     34          6           0        1.385461    5.487216    0.953864
     35          6           0        2.061414    5.406808   -1.362057
     36          6           0       -4.917841    1.674917   -1.553847
     37          6           0       -4.435039    1.748360    0.836013
     38          6           0        2.070794    6.048360   -0.124160
     39          6           0       -4.959038    2.385474   -0.321270
     40          1           0       -1.339070    0.471068    0.869948
     41          1           0        0.845035    1.564992    1.182571
     42          1           0       -0.004841   -0.633414   -1.713226
     43          1           0       -1.498874    0.404116   -1.540837
     44          1           0       -2.039230   -3.446048   -2.149923
     45          1           0       -0.777742   -2.350924   -2.859535
     46          1           0       -0.172120    2.121873   -1.706277
     47          1           0       -1.108584    2.496410   -0.200529
     48          1           0        0.533761   -2.839850   -0.552812
     49          1           0        1.851130    0.664570   -1.455881
     50          1           0        4.745077   -1.109806    1.211052
     51          1           0       -1.386631   -4.103676    0.486493
     52          1           0        0.104662   -5.115330    0.308550
     53          1           0       -1.278969   -5.339025   -0.839822
     54          1           0        1.310989   -3.436385   -2.828355
     55          1           0        1.563211   -4.832590   -1.700787
     56          1           0        0.188519   -4.859063   -2.880273
     57          1           0        4.766435   -2.297720   -1.482416
     58          1           0        5.565574   -2.946363    0.007620
     59          1           0        6.501536    0.471896    1.063761
     60          1           0        5.759756    1.121500   -0.487970
     61          1           0        7.654796   -2.343549   -0.894915
     62          1           0        6.826773   -1.551952   -2.324515
     63          1           0        0.152927    3.848543    1.647307
     64          1           0        1.368217    3.705004   -2.502500
     65          1           0       -4.367052   -0.139676   -2.564990
     66          1           0       -3.500939    0.005079    1.676898
     67          1           0        1.391967    5.990128    1.932209
     68          1           0        2.601139    5.846046   -2.213878
     69          1           0       -5.327427    2.130840   -2.467171
     70          1           0       -4.457936    2.261543    1.809627
     71          1           0        2.617808    6.993896    0.002793
     72          1           0       -1.817577   -2.903946    2.285356
     73          1           0        1.755959   -1.133843    2.848307
     74          1           0       -5.622377    4.067353    0.626801
     75          1           0       -5.967918    4.013258   -1.030733
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991913      0.0668828      0.0491663
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.6948253355 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692680968877     A.U. after   11 cycles
             Convg  =    0.4950D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000012275   -0.000066388    0.000031227
      2       15           0.000048783    0.000148789    0.000065982
      3        8          -0.000169811   -0.000003056    0.000001219
      4        8           0.000067747    0.000005983    0.000044077
      5        8          -0.000036207    0.000015691    0.000001271
      6        8           0.000043354    0.000010098   -0.000022118
      7        8          -0.000032621    0.000043261   -0.000027754
      8        8           0.000039045   -0.000072532   -0.000030174
      9        8          -0.000003462   -0.000045064    0.000006937
     10        8          -0.000035866   -0.000027024    0.000082191
     11        8           0.000021902    0.000011500    0.000021981
     12        7          -0.000132431   -0.000011901    0.000032718
     13        7           0.000042930   -0.000133797   -0.000093112
     14        7           0.000010593   -0.000073358    0.000024893
     15        6           0.000069105    0.000063551   -0.000080034
     16        6           0.000035452    0.000091218    0.000041214
     17        6          -0.000000481   -0.000029891   -0.000069106
     18        6           0.000025611    0.000016287    0.000041534
     19        6           0.000030275    0.000008957    0.000020919
     20        6           0.000020786   -0.000045807    0.000015000
     21        6          -0.000002854   -0.000022514   -0.000032664
     22        6          -0.000066308    0.000002302   -0.000005382
     23        6          -0.000046800    0.000088517    0.000053639
     24        6          -0.000010165   -0.000009989    0.000012834
     25        6          -0.000007787   -0.000001497   -0.000003565
     26        6           0.000029935    0.000004127   -0.000029246
     27        6           0.000020958    0.000053896   -0.000095796
     28        6           0.000003940   -0.000027650    0.000017779
     29        6          -0.000019873    0.000015907   -0.000028158
     30        6           0.000002289    0.000007436    0.000027905
     31        6           0.000002165   -0.000007112   -0.000000150
     32        6          -0.000000661   -0.000011000   -0.000037469
     33        6           0.000010026    0.000001387    0.000005501
     34        6          -0.000005453   -0.000004835    0.000001809
     35        6          -0.000001522   -0.000003571   -0.000007472
     36        6           0.000004220    0.000006083   -0.000013995
     37        6          -0.000004316    0.000029418    0.000027346
     38        6           0.000001456    0.000001960    0.000003796
     39        6           0.000005601    0.000024339   -0.000020698
     40        1           0.000061698   -0.000030439   -0.000029316
     41        1          -0.000017196   -0.000006407    0.000008588
     42        1           0.000032753    0.000026057    0.000027646
     43        1           0.000019289   -0.000029053    0.000001444
     44        1          -0.000006969   -0.000004099   -0.000000806
     45        1          -0.000002719   -0.000002923    0.000011576
     46        1          -0.000020233    0.000000596   -0.000001167
     47        1          -0.000021287    0.000009769    0.000000286
     48        1           0.000003069   -0.000001183   -0.000000795
     49        1          -0.000009024    0.000023320    0.000051479
     50        1           0.000006920    0.000012755    0.000018449
     51        1           0.000011854    0.000018627   -0.000026327
     52        1          -0.000007118   -0.000002967   -0.000000289
     53        1           0.000011798   -0.000000405   -0.000003251
     54        1           0.000001770    0.000001760    0.000002173
     55        1           0.000004980    0.000001879    0.000000728
     56        1           0.000000315   -0.000003612   -0.000002229
     57        1          -0.000000513    0.000024539    0.000001074
     58        1          -0.000012381    0.000009003    0.000009140
     59        1          -0.000007162   -0.000004781    0.000006628
     60        1          -0.000004113   -0.000010004    0.000008689
     61        1          -0.000000738    0.000004837   -0.000016377
     62        1           0.000010632   -0.000003992   -0.000006299
     63        1          -0.000004588   -0.000010204   -0.000006698
     64        1           0.000002018    0.000002164   -0.000000784
     65        1           0.000003678   -0.000002172   -0.000005327
     66        1          -0.000024986   -0.000004951   -0.000020543
     67        1           0.000000551    0.000000704    0.000002813
     68        1          -0.000004116   -0.000002153    0.000000629
     69        1          -0.000001260    0.000001728   -0.000004528
     70        1          -0.000010420   -0.000006087   -0.000006030
     71        1          -0.000002839   -0.000004980   -0.000003441
     72        1           0.000048885   -0.000009591    0.000021884
     73        1          -0.000038558   -0.000034038   -0.000028908
     74        1           0.000003463   -0.000008008    0.000002774
     75        1           0.000000719   -0.000009409    0.000002237
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000169811 RMS     0.000033823

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000179824 RMS     0.000028571
 Search for a local minimum.
 Step number  46 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46
 DE= -2.90D-06 DEPred=-2.26D-06 R= 1.28D+00
 SS=  1.41D+00  RLast= 2.72D-02 DXNew= 1.7026D+00 8.1552D-02
 Trust test= 1.28D+00 RLast= 2.72D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00124   0.00139   0.00241   0.00271   0.00296
     Eigenvalues ---    0.00370   0.00396   0.00442   0.00654   0.00779
     Eigenvalues ---    0.00838   0.00844   0.00924   0.01077   0.01316
     Eigenvalues ---    0.01432   0.01485   0.01553   0.01566   0.01680
     Eigenvalues ---    0.01958   0.01978   0.02007   0.02079   0.02146
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02158   0.02159
     Eigenvalues ---    0.02160   0.02171   0.02190   0.02282   0.02425
     Eigenvalues ---    0.02668   0.02969   0.03392   0.03490   0.03952
     Eigenvalues ---    0.04139   0.04162   0.04352   0.04622   0.04754
     Eigenvalues ---    0.04877   0.05022   0.05100   0.05182   0.05301
     Eigenvalues ---    0.05389   0.05422   0.05555   0.05589   0.05611
     Eigenvalues ---    0.05637   0.05677   0.05725   0.05759   0.05867
     Eigenvalues ---    0.05957   0.06224   0.06587   0.06614   0.06651
     Eigenvalues ---    0.07269   0.07465   0.08515   0.08636   0.09304
     Eigenvalues ---    0.09968   0.10311   0.10608   0.11026   0.11136
     Eigenvalues ---    0.11563   0.11710   0.11817   0.11923   0.12809
     Eigenvalues ---    0.13093   0.13665   0.13853   0.14190   0.15043
     Eigenvalues ---    0.15320   0.15903   0.15935   0.15967   0.15982
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16008   0.16019   0.16035
     Eigenvalues ---    0.16053   0.16086   0.16111   0.16175   0.16380
     Eigenvalues ---    0.16539   0.16863   0.17833   0.18023   0.18460
     Eigenvalues ---    0.19994   0.20379   0.20651   0.21453   0.21998
     Eigenvalues ---    0.22001   0.22011   0.22078   0.22498   0.22814
     Eigenvalues ---    0.22928   0.23444   0.23651   0.23779   0.24381
     Eigenvalues ---    0.24713   0.24947   0.24978   0.25188   0.25447
     Eigenvalues ---    0.26225   0.27398   0.28966   0.29201   0.29529
     Eigenvalues ---    0.29600   0.30655   0.30945   0.31111   0.31642
     Eigenvalues ---    0.32012   0.33257   0.33752   0.33898   0.33997
     Eigenvalues ---    0.34039   0.34108   0.34116   0.34187   0.34208
     Eigenvalues ---    0.34220   0.34225   0.34240   0.34248   0.34259
     Eigenvalues ---    0.34319   0.34340   0.34375   0.34406   0.34502
     Eigenvalues ---    0.34722   0.34825   0.34886   0.35047   0.35119
     Eigenvalues ---    0.35162   0.35178   0.35198   0.35233   0.35251
     Eigenvalues ---    0.35269   0.35277   0.35319   0.35787   0.36409
     Eigenvalues ---    0.37587   0.38394   0.39228   0.41875   0.42064
     Eigenvalues ---    0.42223   0.42381   0.43451   0.44284   0.44717
     Eigenvalues ---    0.45498   0.45727   0.45753   0.46274   0.46330
     Eigenvalues ---    0.46444   0.46475   0.46519   0.46534   0.46719
     Eigenvalues ---    0.47214   0.47695   0.48197   0.48843   0.49681
     Eigenvalues ---    0.50399   0.51398   0.52982   0.54106   0.61131
     Eigenvalues ---    0.65534   0.72837   0.75684   0.81607   0.85715
     Eigenvalues ---    0.92333   0.96414   0.97279   1.852291000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    46   45   44   43   42
 RFO step:  Lambda=-6.46502281D-07.
 DIIS coeffs:      1.36219     -0.16943     -0.28777      0.03806      0.05695
 Iteration  1 RMS(Cart)=  0.00361974 RMS(Int)=  0.00000687
 Iteration  2 RMS(Cart)=  0.00000994 RMS(Int)=  0.00000206
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000206
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66815   0.00005  -0.00005  -0.00003  -0.00008   2.66807
    R2        2.67683   0.00001  -0.00010  -0.00010  -0.00020   2.67663
    R3        3.10999  -0.00003   0.00013   0.00006   0.00019   3.11018
    R4        3.13830  -0.00004  -0.00004  -0.00014  -0.00018   3.13812
    R5        3.06511   0.00007  -0.00030   0.00006  -0.00023   3.06488
    R6        2.98588  -0.00003   0.00002  -0.00005  -0.00003   2.98585
    R7        2.98287   0.00001   0.00016   0.00001   0.00017   2.98304
    R8        2.75445   0.00001  -0.00007   0.00002  -0.00005   2.75440
    R9        2.65501   0.00003   0.00003   0.00017   0.00021   2.65522
   R10        2.71742   0.00010  -0.00007   0.00010   0.00003   2.71746
   R11        2.61072   0.00002   0.00006  -0.00007  -0.00002   2.61071
   R12        2.69829   0.00004  -0.00005   0.00010   0.00005   2.69834
   R13        2.70535   0.00003  -0.00003   0.00005   0.00002   2.70537
   R14        1.82078   0.00005   0.00007   0.00003   0.00010   1.82088
   R15        1.81629   0.00005   0.00016   0.00005   0.00021   1.81650
   R16        2.35266   0.00008  -0.00005   0.00005   0.00000   2.35266
   R17        2.70963  -0.00010  -0.00009  -0.00006  -0.00015   2.70948
   R18        2.73596  -0.00006   0.00002  -0.00012  -0.00010   2.73587
   R19        2.72997   0.00002   0.00009  -0.00002   0.00007   2.73004
   R20        2.60286   0.00008   0.00010   0.00028   0.00038   2.60324
   R21        1.87932  -0.00005   0.00010  -0.00001   0.00009   1.87940
   R22        2.59589   0.00010   0.00000   0.00007   0.00006   2.59595
   R23        1.87159   0.00000  -0.00001   0.00002   0.00001   1.87160
   R24        1.87090   0.00000  -0.00001   0.00002   0.00001   1.87092
   R25        2.95754  -0.00001  -0.00006  -0.00017  -0.00023   2.95730
   R26        2.92423  -0.00006  -0.00025   0.00015  -0.00010   2.92413
   R27        2.14198   0.00002   0.00001   0.00003   0.00004   2.14202
   R28        2.91073   0.00001   0.00002  -0.00005  -0.00003   2.91070
   R29        2.14447   0.00002   0.00008   0.00001   0.00009   2.14457
   R30        2.13016  -0.00004   0.00013  -0.00008   0.00005   2.13020
   R31        2.14025   0.00003  -0.00014   0.00016   0.00002   2.14027
   R32        2.90694  -0.00005  -0.00001  -0.00013  -0.00015   2.90680
   R33        2.13729  -0.00001   0.00000   0.00004   0.00004   2.13733
   R34        2.13472  -0.00001   0.00000  -0.00006  -0.00006   2.13466
   R35        2.81129   0.00004   0.00006   0.00003   0.00009   2.81137
   R36        2.12155  -0.00001  -0.00013   0.00000  -0.00013   2.12141
   R37        2.12430  -0.00002  -0.00007  -0.00004  -0.00011   2.12419
   R38        2.85948   0.00000  -0.00007   0.00024   0.00017   2.85965
   R39        2.86218   0.00000  -0.00004   0.00000  -0.00004   2.86214
   R40        2.13094   0.00000   0.00002  -0.00002   0.00000   2.13094
   R41        2.64686   0.00003   0.00001   0.00003   0.00005   2.64691
   R42        2.64384   0.00001  -0.00004   0.00001  -0.00003   2.64381
   R43        2.89590   0.00006  -0.00008   0.00012   0.00004   2.89594
   R44        2.90252   0.00003  -0.00004   0.00006   0.00002   2.90255
   R45        2.11868   0.00002   0.00007   0.00003   0.00011   2.11879
   R46        2.65609   0.00004  -0.00005   0.00006   0.00001   2.65610
   R47        2.65696   0.00000   0.00004  -0.00002   0.00003   2.65699
   R48        2.11353  -0.00003  -0.00002  -0.00001  -0.00002   2.11351
   R49        2.11013   0.00000   0.00001   0.00002   0.00003   2.11016
   R50        2.11068   0.00001  -0.00006   0.00005  -0.00001   2.11067
   R51        2.10999   0.00000   0.00002   0.00000   0.00001   2.11001
   R52        2.11023   0.00000   0.00003   0.00000   0.00003   2.11027
   R53        2.11045   0.00000   0.00000   0.00001   0.00001   2.11046
   R54        2.87851   0.00003  -0.00002   0.00009   0.00007   2.87858
   R55        2.11324   0.00000   0.00001  -0.00002  -0.00001   2.11323
   R56        2.11087   0.00001  -0.00007   0.00005  -0.00002   2.11085
   R57        2.11591   0.00001  -0.00004   0.00004   0.00000   2.11591
   R58        2.11699   0.00001   0.00001   0.00001   0.00001   2.11701
   R59        2.11689   0.00000   0.00000   0.00000   0.00000   2.11688
   R60        2.11751   0.00001  -0.00005   0.00003  -0.00002   2.11749
   R61        2.63296   0.00001   0.00000   0.00001   0.00001   2.63297
   R62        2.08011  -0.00001  -0.00001  -0.00002  -0.00003   2.08008
   R63        2.63505   0.00001   0.00000   0.00002   0.00002   2.63507
   R64        2.07873   0.00000  -0.00002   0.00001  -0.00001   2.07872
   R65        2.60890   0.00002   0.00004   0.00000   0.00004   2.60893
   R66        2.08936   0.00001   0.00000   0.00002   0.00002   2.08938
   R67        2.61288   0.00002  -0.00003   0.00002  -0.00001   2.61287
   R68        2.09887  -0.00001  -0.00005   0.00000  -0.00005   2.09881
   R69        2.63662   0.00000  -0.00001   0.00002   0.00001   2.63663
   R70        2.07880   0.00000  -0.00001   0.00001  -0.00001   2.07880
   R71        2.63484   0.00000  -0.00001   0.00001  -0.00001   2.63483
   R72        2.07855   0.00000   0.00000   0.00001   0.00001   2.07856
   R73        2.68968   0.00003  -0.00005  -0.00002  -0.00007   2.68961
   R74        2.07852   0.00000  -0.00001   0.00001  -0.00001   2.07851
   R75        2.68567   0.00005   0.00005   0.00000   0.00006   2.68572
   R76        2.08025   0.00000   0.00000   0.00000   0.00000   2.08025
   R77        2.07817   0.00001   0.00000   0.00001   0.00001   2.07818
    A1        2.00269  -0.00001   0.00014  -0.00012   0.00002   2.00271
    A2        1.90715   0.00005   0.00002  -0.00002   0.00000   1.90715
    A3        1.91297   0.00002  -0.00011   0.00002  -0.00009   1.91289
    A4        1.90094  -0.00006  -0.00017  -0.00025  -0.00042   1.90052
    A5        1.91345   0.00004   0.00016   0.00029   0.00045   1.91390
    A6        1.81745  -0.00005  -0.00007   0.00010   0.00003   1.81747
    A7        1.80955  -0.00002  -0.00001  -0.00007  -0.00007   1.80948
    A8        1.74825  -0.00009  -0.00069  -0.00041  -0.00110   1.74715
    A9        1.93889   0.00006   0.00003   0.00041   0.00045   1.93933
   A10        1.81593   0.00018  -0.00002   0.00058   0.00056   1.81649
   A11        2.01096  -0.00010   0.00048  -0.00035   0.00012   2.01109
   A12        2.10201  -0.00003   0.00005  -0.00015  -0.00011   2.10190
   A13        2.06763  -0.00007   0.00029   0.00022   0.00051   2.06814
   A14        2.04080   0.00012   0.00006   0.00003   0.00009   2.04089
   A15        1.93301   0.00001  -0.00003   0.00000  -0.00003   1.93298
   A16        2.03823  -0.00001  -0.00005  -0.00004  -0.00009   2.03814
   A17        2.04952  -0.00001  -0.00011  -0.00011  -0.00022   2.04930
   A18        2.21226  -0.00004   0.00043   0.00024   0.00067   2.21294
   A19        2.05365   0.00002  -0.00040  -0.00019  -0.00059   2.05306
   A20        2.01399   0.00002   0.00006  -0.00013  -0.00007   2.01392
   A21        2.10176  -0.00003  -0.00028  -0.00058  -0.00084   2.10092
   A22        2.05787   0.00001   0.00004  -0.00035  -0.00029   2.05759
   A23        2.04905   0.00001  -0.00018  -0.00041  -0.00057   2.04848
   A24        2.06876   0.00001   0.00007  -0.00014  -0.00006   2.06871
   A25        2.07064   0.00001   0.00007  -0.00013  -0.00005   2.07059
   A26        2.05257  -0.00001   0.00005  -0.00017  -0.00010   2.05246
   A27        1.90016  -0.00002  -0.00007  -0.00050  -0.00057   1.89959
   A28        1.94759   0.00006  -0.00025   0.00065   0.00041   1.94799
   A29        1.90773   0.00000  -0.00008   0.00017   0.00009   1.90782
   A30        1.92478   0.00000   0.00007   0.00009   0.00016   1.92494
   A31        1.87138   0.00004  -0.00002  -0.00003  -0.00005   1.87132
   A32        1.91055  -0.00008   0.00036  -0.00041  -0.00005   1.91051
   A33        2.00440   0.00000  -0.00007  -0.00007  -0.00013   2.00427
   A34        1.95078   0.00000   0.00001  -0.00007  -0.00005   1.95072
   A35        1.85675   0.00000  -0.00001  -0.00002  -0.00003   1.85672
   A36        1.90131  -0.00002   0.00010  -0.00002   0.00008   1.90139
   A37        1.86607   0.00002   0.00005   0.00014   0.00019   1.86625
   A38        1.87812   0.00000  -0.00010   0.00006  -0.00004   1.87808
   A39        2.06682  -0.00015   0.00004  -0.00007  -0.00003   2.06679
   A40        1.89447   0.00001  -0.00005  -0.00031  -0.00036   1.89411
   A41        1.88675   0.00006  -0.00001   0.00010   0.00010   1.88685
   A42        1.88125   0.00011  -0.00006   0.00009   0.00003   1.88128
   A43        1.84401  -0.00001  -0.00011   0.00015   0.00005   1.84406
   A44        1.88328  -0.00001   0.00020   0.00006   0.00027   1.88355
   A45        2.02174  -0.00001   0.00001  -0.00012  -0.00011   2.02163
   A46        1.89162   0.00002  -0.00020   0.00030   0.00010   1.89172
   A47        1.89553  -0.00002  -0.00007  -0.00020  -0.00027   1.89526
   A48        1.89298   0.00000  -0.00020   0.00019  -0.00001   1.89297
   A49        1.89179   0.00001   0.00030  -0.00017   0.00013   1.89192
   A50        1.86416   0.00000   0.00017   0.00001   0.00018   1.86434
   A51        1.95455   0.00006  -0.00017   0.00016  -0.00001   1.95454
   A52        1.92650  -0.00002   0.00000  -0.00011  -0.00011   1.92640
   A53        1.87777  -0.00002   0.00017  -0.00010   0.00007   1.87784
   A54        1.92126  -0.00003   0.00015  -0.00012   0.00003   1.92129
   A55        1.90466  -0.00001  -0.00004   0.00003  -0.00001   1.90464
   A56        1.87683   0.00002  -0.00011   0.00014   0.00004   1.87687
   A57        1.93288   0.00000  -0.00021   0.00003  -0.00018   1.93270
   A58        1.90589   0.00000   0.00015  -0.00007   0.00008   1.90597
   A59        1.90541   0.00000   0.00016  -0.00003   0.00012   1.90553
   A60        1.92573  -0.00001   0.00000   0.00009   0.00009   1.92583
   A61        1.89686   0.00001  -0.00011   0.00006  -0.00005   1.89681
   A62        1.89657   0.00000   0.00002  -0.00008  -0.00007   1.89651
   A63        2.09601   0.00001  -0.00009   0.00001  -0.00008   2.09593
   A64        2.10372   0.00000   0.00003   0.00000   0.00003   2.10375
   A65        2.08334  -0.00001   0.00006  -0.00001   0.00005   2.08339
   A66        1.86352   0.00000   0.00001  -0.00006  -0.00005   1.86347
   A67        1.91050   0.00001   0.00003   0.00011   0.00014   1.91064
   A68        1.92742   0.00000   0.00008  -0.00015  -0.00007   1.92735
   A69        1.84317   0.00000  -0.00001  -0.00003  -0.00004   1.84313
   A70        1.96195   0.00000  -0.00008   0.00009   0.00001   1.96196
   A71        1.95325   0.00000  -0.00002   0.00004   0.00002   1.95327
   A72        2.09650  -0.00002   0.00005  -0.00018  -0.00013   2.09637
   A73        2.12973   0.00002  -0.00005   0.00023   0.00018   2.12991
   A74        2.05391  -0.00001   0.00001  -0.00007  -0.00006   2.05386
   A75        1.92921   0.00002  -0.00010   0.00007  -0.00003   1.92918
   A76        1.92244  -0.00001   0.00004  -0.00001   0.00002   1.92246
   A77        1.93356  -0.00001  -0.00008   0.00004  -0.00004   1.93352
   A78        1.88894   0.00000  -0.00003  -0.00004  -0.00008   1.88886
   A79        1.89606  -0.00001   0.00014  -0.00007   0.00007   1.89612
   A80        1.89257   0.00001   0.00004   0.00001   0.00006   1.89262
   A81        1.93239   0.00000  -0.00001  -0.00002  -0.00003   1.93236
   A82        1.91902   0.00000   0.00003   0.00000   0.00003   1.91905
   A83        1.93175   0.00000   0.00010  -0.00001   0.00010   1.93185
   A84        1.89345   0.00000   0.00000   0.00003   0.00003   1.89348
   A85        1.89425   0.00000  -0.00004  -0.00002  -0.00006   1.89419
   A86        1.89199   0.00000  -0.00008   0.00001  -0.00007   1.89192
   A87        1.84137   0.00001  -0.00001  -0.00002  -0.00003   1.84134
   A88        1.93229   0.00000   0.00003   0.00015   0.00018   1.93247
   A89        1.92092   0.00000  -0.00007  -0.00013  -0.00020   1.92073
   A90        1.93995   0.00000  -0.00006   0.00006   0.00000   1.93995
   A91        1.94077  -0.00001  -0.00006  -0.00006  -0.00012   1.94065
   A92        1.88886   0.00000   0.00016   0.00000   0.00016   1.88902
   A93        2.08436   0.00001   0.00013  -0.00009   0.00004   2.08440
   A94        1.95521   0.00003   0.00000   0.00018   0.00018   1.95539
   A95        2.24280  -0.00005  -0.00014  -0.00008  -0.00022   2.24258
   A96        1.89556  -0.00001   0.00004   0.00001   0.00004   1.89561
   A97        1.86263   0.00000  -0.00003   0.00003   0.00000   1.86263
   A98        1.88045   0.00000  -0.00003   0.00000  -0.00003   1.88042
   A99        1.94898   0.00000  -0.00004  -0.00006  -0.00009   1.94889
   A100       1.94714   0.00001  -0.00002   0.00007   0.00005   1.94719
   A101       1.92554  -0.00001   0.00007  -0.00004   0.00003   1.92557
   A102       1.90433  -0.00001  -0.00002  -0.00009  -0.00012   1.90421
   A103       1.85589   0.00000  -0.00001  -0.00002  -0.00003   1.85586
   A104       1.87053   0.00001  -0.00001   0.00009   0.00009   1.87061
   A105       1.96128   0.00001  -0.00002   0.00009   0.00007   1.96135
   A106       1.95270  -0.00001   0.00003  -0.00006  -0.00004   1.95266
   A107       1.91432   0.00000   0.00003   0.00000   0.00003   1.91434
   A108       2.09886   0.00000  -0.00003   0.00000  -0.00003   2.09882
   A109       2.09044   0.00001   0.00003   0.00001   0.00004   2.09048
   A110       2.09389   0.00000   0.00001  -0.00001  -0.00001   2.09388
   A111       2.09886   0.00000  -0.00004   0.00001  -0.00003   2.09883
   A112       2.09407   0.00000  -0.00003  -0.00002  -0.00004   2.09402
   A113       2.09026   0.00000   0.00007   0.00001   0.00008   2.09034
   A114       2.13027   0.00000   0.00001   0.00004   0.00005   2.13032
   A115       2.07195   0.00000   0.00000   0.00000   0.00000   2.07195
   A116       2.08072  -0.00001  -0.00001  -0.00004  -0.00005   2.08067
   A117       2.12306   0.00001  -0.00001   0.00002   0.00001   2.12307
   A118       2.08901  -0.00001   0.00007   0.00002   0.00009   2.08910
   A119       2.07107   0.00000  -0.00006  -0.00004  -0.00010   2.07097
   A120       2.09676   0.00000  -0.00001   0.00000  -0.00001   2.09675
   A121       2.09158   0.00000  -0.00002   0.00000  -0.00003   2.09155
   A122       2.09484   0.00000   0.00004   0.00000   0.00004   2.09488
   A123       2.09691   0.00000   0.00001   0.00000   0.00000   2.09691
   A124       2.09128   0.00000   0.00003   0.00001   0.00004   2.09132
   A125       2.09500   0.00000  -0.00004  -0.00001  -0.00004   2.09495
   A126       2.09602   0.00001  -0.00001   0.00001   0.00000   2.09602
   A127       2.09116  -0.00001  -0.00006  -0.00002  -0.00009   2.09108
   A128       2.09599   0.00000   0.00008   0.00001   0.00009   2.09607
   A129       2.10211   0.00001  -0.00001   0.00003   0.00003   2.10213
   A130       2.08258   0.00000   0.00000   0.00000   0.00000   2.08258
   A131       2.09850  -0.00001   0.00001  -0.00003  -0.00003   2.09847
   A132       2.09164   0.00000   0.00002   0.00000   0.00002   2.09167
   A133       2.09547   0.00000   0.00001   0.00001   0.00002   2.09549
   A134       2.09607  -0.00001  -0.00003  -0.00001  -0.00004   2.09603
   A135       2.10999   0.00002   0.00003   0.00003   0.00006   2.11005
   A136       2.11160   0.00001  -0.00004   0.00001  -0.00004   2.11157
   A137       2.06089  -0.00002   0.00002  -0.00004  -0.00002   2.06086
    D1        2.41871  -0.00001   0.00007  -0.00154  -0.00146   2.41725
    D2       -0.63154  -0.00002  -0.00113  -0.00043  -0.00156  -0.63310
    D3       -1.66439  -0.00003   0.00016  -0.00188  -0.00172  -1.66611
    D4        1.56854  -0.00004  -0.00105  -0.00077  -0.00182   1.56673
    D5        0.37602  -0.00003   0.00022  -0.00160  -0.00138   0.37464
    D6       -2.67424  -0.00004  -0.00098  -0.00050  -0.00148  -2.67572
    D7       -0.58553   0.00001  -0.00099   0.00013  -0.00086  -0.58639
    D8        2.47037   0.00002  -0.00095  -0.00001  -0.00096   2.46941
    D9       -2.79838  -0.00003  -0.00121   0.00006  -0.00115  -2.79953
   D10        0.25752  -0.00002  -0.00117  -0.00008  -0.00125   0.25627
   D11        1.45312   0.00005  -0.00105   0.00017  -0.00089   1.45224
   D12       -1.77417   0.00005  -0.00101   0.00002  -0.00098  -1.77515
   D13        2.12767  -0.00010  -0.00089  -0.00006  -0.00096   2.12672
   D14       -2.28274   0.00005  -0.00113   0.00040  -0.00072  -2.28346
   D15       -0.04221  -0.00001  -0.00149   0.00018  -0.00131  -0.04352
   D16       -1.56294  -0.00003   0.00144  -0.00251  -0.00107  -1.56402
   D17        2.89866   0.00002   0.00218  -0.00222  -0.00004   2.89862
   D18        0.55939  -0.00003   0.00175  -0.00225  -0.00050   0.55889
   D19        0.05456   0.00001   0.00400   0.00228   0.00628   0.06084
   D20        1.92224   0.00001   0.00377   0.00223   0.00600   1.92823
   D21       -2.07410   0.00003   0.00448   0.00216   0.00664  -2.06746
   D22        1.91791   0.00006  -0.00023   0.00174   0.00151   1.91942
   D23       -2.23680   0.00008  -0.00035   0.00193   0.00159  -2.23521
   D24       -0.12107   0.00002  -0.00011   0.00196   0.00185  -0.11922
   D25        2.54463   0.00002   0.00031   0.00162   0.00193   2.54656
   D26       -1.75131   0.00001   0.00031   0.00161   0.00192  -1.74939
   D27        0.40671   0.00001   0.00036   0.00164   0.00199   0.40870
   D28       -0.13363   0.00000  -0.00113  -0.00194  -0.00307  -0.13670
   D29        2.96830  -0.00003  -0.00127  -0.00195  -0.00322   2.96508
   D30        0.10377   0.00000  -0.00028  -0.00017  -0.00045   0.10331
   D31        2.20736   0.00000  -0.00032  -0.00022  -0.00054   2.20682
   D32       -2.00790   0.00000  -0.00027  -0.00025  -0.00052  -2.00842
   D33       -0.12033   0.00000  -0.00050  -0.00130  -0.00179  -0.12212
   D34       -2.23953  -0.00001  -0.00045  -0.00134  -0.00179  -2.24132
   D35        1.99721  -0.00001  -0.00048  -0.00137  -0.00185   1.99535
   D36        1.14783  -0.00009  -0.00222   0.00104  -0.00117   1.14666
   D37       -2.98468  -0.00005  -0.00231   0.00084  -0.00147  -2.98615
   D38       -0.94620  -0.00003  -0.00210   0.00080  -0.00129  -0.94750
   D39       -2.08330  -0.00008  -0.00106  -0.00004  -0.00110  -2.08440
   D40        0.06737  -0.00005  -0.00115  -0.00025  -0.00140   0.06597
   D41        2.10585  -0.00002  -0.00094  -0.00028  -0.00122   2.10462
   D42       -1.89060   0.00000   0.00062  -0.00159  -0.00098  -1.89157
   D43        0.24072   0.00001   0.00021  -0.00119  -0.00098   0.23974
   D44        2.25977   0.00001   0.00027  -0.00113  -0.00086   2.25892
   D45        1.33198   0.00000  -0.00047  -0.00063  -0.00110   1.33087
   D46       -2.81989   0.00001  -0.00088  -0.00023  -0.00111  -2.82100
   D47       -0.80083   0.00001  -0.00082  -0.00017  -0.00099  -0.80182
   D48       -1.39258  -0.00003  -0.00114  -0.00016  -0.00130  -1.39389
   D49        2.71329  -0.00001  -0.00124  -0.00002  -0.00126   2.71204
   D50        0.66793   0.00000  -0.00112  -0.00005  -0.00117   0.66676
   D51        1.33361  -0.00004  -0.00207  -0.00382  -0.00590   1.32771
   D52       -0.84370  -0.00002  -0.00216  -0.00369  -0.00585  -0.84955
   D53       -2.88907  -0.00001  -0.00205  -0.00371  -0.00576  -2.89483
   D54        2.93637  -0.00001  -0.00045  -0.00211  -0.00256   2.93381
   D55       -0.24936  -0.00005  -0.00060  -0.00213  -0.00272  -0.25208
   D56        0.20815   0.00000   0.00042   0.00152   0.00194   0.21009
   D57       -2.97758  -0.00004   0.00028   0.00150   0.00178  -2.97580
   D58        2.94067   0.00000   0.00027  -0.00051  -0.00024   2.94043
   D59       -0.24197   0.00000   0.00031  -0.00064  -0.00033  -0.24231
   D60        0.25510   0.00000  -0.00026   0.00055   0.00029   0.25539
   D61       -2.92755   0.00000  -0.00022   0.00042   0.00020  -2.92735
   D62        0.99683   0.00003   0.00125  -0.00066   0.00059   0.99742
   D63       -3.08331   0.00002   0.00130  -0.00082   0.00048  -3.08282
   D64       -1.05843   0.00002   0.00127  -0.00069   0.00058  -1.05784
   D65       -1.14543  -0.00003   0.00156  -0.00120   0.00036  -1.14507
   D66        1.05763  -0.00004   0.00161  -0.00136   0.00025   1.05788
   D67        3.08251  -0.00005   0.00158  -0.00123   0.00035   3.08285
   D68        3.05887   0.00004   0.00110  -0.00074   0.00036   3.05923
   D69       -1.02126   0.00002   0.00115  -0.00091   0.00025  -1.02101
   D70        1.00362   0.00002   0.00112  -0.00077   0.00035   1.00397
   D71        0.88880  -0.00002   0.00218  -0.00044   0.00173   0.89054
   D72       -1.26845  -0.00001   0.00226  -0.00004   0.00222  -1.26623
   D73        3.00476  -0.00005   0.00211  -0.00023   0.00188   3.00664
   D74        3.00301   0.00000   0.00197  -0.00057   0.00139   3.00441
   D75        0.84576   0.00001   0.00205  -0.00017   0.00188   0.84764
   D76       -1.16421  -0.00003   0.00190  -0.00036   0.00154  -1.16267
   D77       -1.22529   0.00000   0.00220  -0.00080   0.00139  -1.22389
   D78        2.90065   0.00001   0.00228  -0.00040   0.00188   2.90253
   D79        0.89067  -0.00003   0.00213  -0.00059   0.00154   0.89221
   D80       -1.21983   0.00000  -0.00067   0.00053  -0.00014  -1.21997
   D81        0.92735   0.00000  -0.00059   0.00041  -0.00019   0.92716
   D82        2.97043   0.00000  -0.00063   0.00047  -0.00016   2.97028
   D83        2.82975   0.00001  -0.00067   0.00069   0.00002   2.82976
   D84       -1.30626   0.00001  -0.00059   0.00056  -0.00003  -1.30629
   D85        0.73683   0.00001  -0.00063   0.00062   0.00000   0.73683
   D86        0.81262   0.00000  -0.00073   0.00050  -0.00023   0.81239
   D87        2.95980  -0.00001  -0.00065   0.00038  -0.00027   2.95952
   D88       -1.28030  -0.00001  -0.00068   0.00044  -0.00025  -1.28055
   D89        1.46526   0.00003   0.00082   0.00175   0.00256   1.46782
   D90       -2.69392   0.00002   0.00078   0.00183   0.00262  -2.69130
   D91       -0.62262   0.00002   0.00098   0.00167   0.00266  -0.61996
   D92       -0.66533   0.00001   0.00122   0.00129   0.00251  -0.66282
   D93        1.45868   0.00000   0.00119   0.00138   0.00256   1.46124
   D94       -2.75321   0.00000   0.00139   0.00121   0.00260  -2.75060
   D95       -2.68313   0.00001   0.00097   0.00126   0.00223  -2.68090
   D96       -0.55912   0.00000   0.00094   0.00135   0.00229  -0.55683
   D97        1.51218   0.00000   0.00114   0.00119   0.00233   1.51451
   D98       -1.22368   0.00000   0.00094  -0.00018   0.00076  -1.22292
   D99        1.93432   0.00000   0.00102  -0.00008   0.00094   1.93525
   D100       2.90936   0.00000   0.00095  -0.00007   0.00089   2.91025
   D101      -0.21583   0.00000   0.00103   0.00003   0.00106  -0.21477
   D102       0.85344   0.00000   0.00102  -0.00019   0.00083   0.85427
   D103      -2.27174   0.00000   0.00110  -0.00009   0.00100  -2.27074
   D104      -0.99087   0.00001   0.00130   0.00099   0.00230  -0.98857
   D105      -3.07747   0.00000   0.00139   0.00101   0.00240  -3.07507
   D106       1.11183   0.00000   0.00136   0.00098   0.00233   1.11416
   D107      -3.10318   0.00001   0.00125   0.00100   0.00225  -3.10093
   D108       1.09341   0.00000   0.00133   0.00102   0.00235   1.09576
   D109      -1.00048   0.00000   0.00130   0.00098   0.00229  -0.99819
   D110       1.10213   0.00001   0.00130   0.00101   0.00231   1.10444
   D111      -0.98447   0.00000   0.00138   0.00102   0.00241  -0.98206
   D112      -3.07836   0.00000   0.00135   0.00099   0.00235  -3.07602
   D113       1.10013   0.00000   0.00065   0.00049   0.00114   1.10127
   D114      -3.09102   0.00000   0.00066   0.00052   0.00117  -3.08985
   D115      -1.00121   0.00000   0.00064   0.00053   0.00117  -1.00004
   D116      -3.05473   0.00000   0.00049   0.00054   0.00103  -3.05370
   D117      -0.96270   0.00000   0.00050   0.00057   0.00106  -0.96163
   D118       1.12712   0.00000   0.00048   0.00057   0.00106   1.12818
   D119      -0.97667   0.00000   0.00036   0.00062   0.00098  -0.97569
   D120       1.11536   0.00000   0.00037   0.00065   0.00102   1.11638
   D121      -3.07801   0.00000   0.00035   0.00066   0.00101  -3.07700
   D122      -3.12834   0.00000   0.00013   0.00008   0.00021  -3.12812
   D123       0.01451   0.00000   0.00018   0.00004   0.00022   0.01473
   D124      -0.00296   0.00000   0.00006  -0.00002   0.00004  -0.00292
   D125       3.13989   0.00000   0.00010  -0.00006   0.00005   3.13993
   D126       3.12732   0.00000  -0.00012  -0.00006  -0.00019   3.12714
   D127      -0.01569   0.00000  -0.00019  -0.00009  -0.00028  -0.01597
   D128       0.00202   0.00000  -0.00005   0.00003  -0.00002   0.00200
   D129      -3.14100   0.00000  -0.00011   0.00000  -0.00010  -3.14110
   D130       2.00862   0.00000  -0.00115  -0.00212  -0.00327   2.00535
   D131      -0.09179   0.00000  -0.00109  -0.00227  -0.00335  -0.09514
   D132      -2.17927   0.00000  -0.00126  -0.00228  -0.00354  -2.18281
   D133      -0.02392   0.00000  -0.00118  -0.00221  -0.00339  -0.02731
   D134      -2.12433  -0.00001  -0.00112  -0.00235  -0.00347  -2.12780
   D135       2.07137  -0.00001  -0.00130  -0.00236  -0.00366   2.06771
   D136      -2.15843   0.00000  -0.00109  -0.00230  -0.00339  -2.16182
   D137       2.02434   0.00000  -0.00103  -0.00244  -0.00347   2.02087
   D138      -0.06314   0.00000  -0.00121  -0.00245  -0.00366  -0.06680
   D139      -2.04616   0.00000   0.00091   0.00156   0.00248  -2.04368
   D140       2.18775   0.00000   0.00095   0.00156   0.00251   2.19026
   D141       0.02391   0.00000   0.00089   0.00161   0.00250   0.02641
   D142      -0.04579   0.00000   0.00093   0.00153   0.00246  -0.04333
   D143      -2.09507   0.00000   0.00096   0.00153   0.00249  -2.09258
   D144       2.02427   0.00001   0.00091   0.00158   0.00248   2.02676
   D145       2.09429   0.00000   0.00080   0.00165   0.00246   2.09675
   D146       0.04501   0.00000   0.00084   0.00165   0.00249   0.04750
   D147      -2.11883   0.00000   0.00078   0.00170   0.00248  -2.11635
   D148       3.07198   0.00000  -0.00004  -0.00012  -0.00016   3.07182
   D149      -0.04611   0.00000  -0.00005  -0.00008  -0.00013  -0.04624
   D150       0.01243  -0.00001  -0.00008   0.00000  -0.00008   0.01235
   D151      -3.10566  -0.00001  -0.00009   0.00005  -0.00005  -3.10571
   D152      -3.07005   0.00000  -0.00006   0.00021   0.00015  -3.06991
   D153       0.06172   0.00001   0.00001   0.00026   0.00027   0.06199
   D154      -0.01216   0.00001  -0.00001   0.00006   0.00005  -0.01212
   D155       3.11961   0.00002   0.00005   0.00011   0.00017   3.11978
   D156       0.08624   0.00001   0.00106   0.00220   0.00326   0.08950
   D157       2.14010   0.00000   0.00102   0.00216   0.00319   2.14329
   D158      -1.98054   0.00000   0.00107   0.00218   0.00325  -1.97729
   D159       2.18162   0.00001   0.00106   0.00240   0.00346   2.18508
   D160      -2.04770   0.00001   0.00102   0.00237   0.00339  -2.04432
   D161       0.11484   0.00001   0.00107   0.00239   0.00345   0.11829
   D162      -1.99594   0.00001   0.00119   0.00239   0.00358  -1.99236
   D163       0.05793   0.00000   0.00115   0.00236   0.00351   0.06144
   D164       2.22047   0.00000   0.00119   0.00238   0.00357   2.22404
   D165       0.00186   0.00000  -0.00003   0.00000  -0.00002   0.00184
   D166      -3.13812   0.00000  -0.00005  -0.00001  -0.00006  -3.13818
   D167      -3.14099   0.00000  -0.00007   0.00004  -0.00003  -3.14101
   D168       0.00222   0.00000  -0.00009   0.00003  -0.00007   0.00215
   D169       0.00001   0.00000   0.00000  -0.00003  -0.00002  -0.00001
   D170       3.13981   0.00000   0.00000  -0.00003  -0.00003   3.13978
   D171      -3.14016   0.00000   0.00007   0.00000   0.00006  -3.14009
   D172      -0.00036   0.00000   0.00006   0.00000   0.00006  -0.00030
   D173      -0.00158   0.00000   0.00007  -0.00008  -0.00001  -0.00159
   D174      -3.13743   0.00000   0.00001  -0.00002  -0.00001  -3.13743
   D175       3.11640   0.00000   0.00008  -0.00012  -0.00004   3.11636
   D176      -0.01945   0.00000   0.00002  -0.00006  -0.00004  -0.01948
   D177       0.00110   0.00000   0.00012  -0.00004   0.00007   0.00118
   D178      -3.14112   0.00001   0.00012   0.00013   0.00025  -3.14086
   D179      -3.13077  -0.00001   0.00005  -0.00009  -0.00004  -3.13082
   D180       0.01020  -0.00001   0.00005   0.00008   0.00013   0.01033
   D181       0.00019   0.00000  -0.00002   0.00000  -0.00002   0.00018
   D182      -3.14033   0.00000  -0.00001  -0.00002  -0.00004  -3.14036
   D183       3.14017   0.00000   0.00001   0.00002   0.00002   3.14019
   D184      -0.00035   0.00000   0.00001  -0.00001   0.00000  -0.00035
   D185      -0.00113   0.00000   0.00003   0.00001   0.00004  -0.00109
   D186       3.13939   0.00000   0.00002   0.00004   0.00006   3.13945
   D187      -3.14093   0.00000   0.00004   0.00001   0.00005  -3.14088
   D188      -0.00041   0.00000   0.00003   0.00003   0.00007  -0.00034
   D189       3.09206   0.00000   0.00007  -0.00003   0.00004   3.09210
   D190      -0.00964   0.00000   0.00004   0.00010   0.00013  -0.00951
   D191      -0.05529   0.00000   0.00013  -0.00010   0.00003  -0.05526
   D192       3.12619   0.00000   0.00009   0.00003   0.00013   3.12632
   D193      -3.09178   0.00000  -0.00016   0.00009  -0.00007  -3.09185
   D194       0.00988   0.00000  -0.00013  -0.00004  -0.00016   0.00972
   D195       0.05044  -0.00001  -0.00017  -0.00009  -0.00025   0.05019
   D196      -3.13108  -0.00001  -0.00013  -0.00021  -0.00034  -3.13142
         Item               Value     Threshold  Converged?
 Maximum Force            0.000180     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.020176     0.001800     NO 
 RMS     Displacement     0.003620     0.001200     NO 
 Predicted change in Energy=-1.582039D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.281781   -1.780313   -0.561981
      2         15           0       -0.418591   -1.244517    2.564519
      3          8           0        0.125878   -0.988194    1.058434
      4          8           0        3.807890   -0.360319   -0.519439
      5          8           0        7.187044   -0.357646   -0.686033
      6          8           0       -4.061887   -2.503853   -1.490064
      7          8           0       -3.225915   -2.347049    0.734904
      8          8           0       -0.902348   -2.748415    2.535959
      9          8           0        0.950360   -1.296365    3.348823
     10          8           0        2.895448    0.075555    1.511853
     11          8           0       -1.440321   -0.270055    2.926450
     12          7           0       -1.749562   -1.627050   -1.143010
     13          7           0        1.838961    0.803921   -0.472035
     14          7           0       -5.442236    3.671880   -0.257852
     15          6           0       -0.454194    0.044516    0.302601
     16          6           0        0.590223    1.198272    0.138067
     17          6           0       -0.921852   -0.457772   -1.084267
     18          6           0       -1.198490   -2.741008   -1.885587
     19          6           0       -0.070519    2.366871   -0.617080
     20          6           0       -0.097957   -3.543858   -1.171199
     21          6           0        0.684231    3.637602   -0.447103
     22          6           0        4.983127   -0.846520    0.151620
     23          6           0       -3.837041   -0.218243   -0.465590
     24          6           0       -0.703358   -4.586335   -0.256488
     25          6           0        0.789355   -4.203276   -2.206476
     26          6           0        5.480403   -2.055654   -0.647859
     27          6           0        2.809287    0.171248    0.273557
     28          6           0        6.100550    0.202579    0.051927
     29          6           0        6.836855   -1.644703   -1.206019
     30          6           0        0.695188    4.287213    0.793784
     31          6           0        1.371859    4.205574   -1.525015
     32          6           0       -4.367041    0.413271   -1.603943
     33          6           0       -3.892087    0.479811    0.753665
     34          6           0        1.387645    5.485793    0.952597
     35          6           0        2.063125    5.405766   -1.363492
     36          6           0       -4.913558    1.679997   -1.551559
     37          6           0       -4.433081    1.749396    0.838865
     38          6           0        2.072804    6.047070   -0.125473
     39          6           0       -4.955220    2.388799   -0.318033
     40          1           0       -1.339200    0.471146    0.867931
     41          1           0        0.845331    1.564356    1.181522
     42          1           0       -0.003700   -0.636950   -1.713231
     43          1           0       -1.496228    0.403555   -1.543566
     44          1           0       -2.042381   -3.446349   -2.149323
     45          1           0       -0.780543   -2.352427   -2.860444
     46          1           0       -0.170305    2.120761   -1.707820
     47          1           0       -1.107433    2.496099   -0.202781
     48          1           0        0.530457   -2.841383   -0.552164
     49          1           0        1.850462    0.657841   -1.455718
     50          1           0        4.746607   -1.106055    1.216431
     51          1           0       -1.392283   -4.107044    0.482784
     52          1           0        0.101054   -5.116205    0.308364
     53          1           0       -1.279430   -5.342079   -0.843430
     54          1           0        1.310443   -3.435070   -2.827000
     55          1           0        1.560753   -4.833349   -1.701518
     56          1           0        0.187613   -4.857281   -2.882825
     57          1           0        4.765375   -2.307695   -1.469894
     58          1           0        5.571799   -2.945633    0.020949
     59          1           0        6.502855    0.475084    1.060688
     60          1           0        5.756549    1.120286   -0.490737
     61          1           0        7.655383   -2.343427   -0.895120
     62          1           0        6.819560   -1.556852   -2.322964
     63          1           0        0.155119    3.847100    1.645978
     64          1           0        1.369519    3.704176   -2.504105
     65          1           0       -4.363944   -0.133798   -2.564759
     66          1           0       -3.501934    0.003926    1.678244
     67          1           0        1.394362    5.988506    1.931039
     68          1           0        2.602772    5.845142   -2.215296
     69          1           0       -5.321578    2.137659   -2.464708
     70          1           0       -4.456108    2.261331    1.813132
     71          1           0        2.619924    6.992547    0.001510
     72          1           0       -1.818704   -2.904924    2.282467
     73          1           0        1.753722   -1.127935    2.848581
     74          1           0       -5.617726    4.069964    0.631892
     75          1           0       -5.961638    4.018752   -1.026029
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991911      0.0669054      0.0491747
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.7917479972 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692682763127     A.U. after   11 cycles
             Convg  =    0.5645D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000042994   -0.000097648   -0.000042129
      2       15          -0.000068338    0.000188435    0.000037037
      3        8          -0.000047260   -0.000095286   -0.000145969
      4        8           0.000070249   -0.000021861    0.000059960
      5        8          -0.000027087    0.000019478    0.000008800
      6        8           0.000060966    0.000021263   -0.000030818
      7        8          -0.000025048    0.000044746    0.000069765
      8        8           0.000073118   -0.000079305   -0.000000824
      9        8           0.000004200   -0.000066282   -0.000014029
     10        8          -0.000037450   -0.000013625    0.000067180
     11        8           0.000052539   -0.000005644   -0.000006919
     12        7          -0.000008201   -0.000006019    0.000112000
     13        7          -0.000046973   -0.000058232   -0.000086086
     14        7           0.000015876   -0.000046910    0.000013848
     15        6           0.000051750    0.000107085    0.000087878
     16        6           0.000030171    0.000014396    0.000014647
     17        6          -0.000046115   -0.000019152   -0.000068747
     18        6           0.000023377    0.000016016   -0.000008675
     19        6          -0.000034433   -0.000012560    0.000024391
     20        6           0.000012489    0.000043329    0.000050501
     21        6           0.000033771   -0.000004961    0.000004564
     22        6          -0.000068849    0.000032630    0.000036856
     23        6          -0.000041553    0.000074085    0.000075049
     24        6          -0.000052806   -0.000027920   -0.000014352
     25        6          -0.000017691    0.000025141   -0.000012871
     26        6           0.000023093   -0.000031928   -0.000050006
     27        6           0.000010935    0.000052150   -0.000131466
     28        6           0.000021629   -0.000027651   -0.000003199
     29        6          -0.000018246    0.000014347    0.000002279
     30        6          -0.000008613   -0.000005156   -0.000004088
     31        6          -0.000007929   -0.000007562    0.000004382
     32        6           0.000008443   -0.000026812   -0.000042947
     33        6           0.000012557   -0.000009578   -0.000004667
     34        6           0.000005000    0.000004230   -0.000001142
     35        6           0.000000606   -0.000000017   -0.000009473
     36        6           0.000010766    0.000037796   -0.000041743
     37        6           0.000005639    0.000005686    0.000008351
     38        6          -0.000000395   -0.000002256    0.000004650
     39        6          -0.000017898    0.000005063    0.000025994
     40        1           0.000052392    0.000021962   -0.000013819
     41        1           0.000004618    0.000000867   -0.000008842
     42        1           0.000018832   -0.000017305    0.000030272
     43        1           0.000012060   -0.000011754    0.000003755
     44        1          -0.000014242   -0.000018174   -0.000012988
     45        1           0.000006280    0.000012713   -0.000031287
     46        1          -0.000006460   -0.000012627   -0.000044242
     47        1           0.000002476    0.000001857    0.000024380
     48        1          -0.000002692    0.000004605   -0.000001603
     49        1          -0.000007104    0.000005654    0.000055965
     50        1           0.000015645   -0.000007335   -0.000013792
     51        1           0.000005973    0.000002950   -0.000009744
     52        1          -0.000000953   -0.000009085   -0.000013308
     53        1           0.000012555   -0.000004663    0.000000104
     54        1           0.000002045    0.000003598    0.000006748
     55        1           0.000007808   -0.000009373    0.000002098
     56        1           0.000002611   -0.000005540    0.000006146
     57        1          -0.000005797    0.000023363    0.000013575
     58        1          -0.000001673    0.000020188    0.000012444
     59        1          -0.000008829   -0.000007419    0.000007500
     60        1          -0.000006215   -0.000000635    0.000010088
     61        1           0.000001613   -0.000002961   -0.000013722
     62        1           0.000014658   -0.000004165   -0.000011736
     63        1          -0.000000076   -0.000009073   -0.000003636
     64        1          -0.000000225   -0.000004008   -0.000005670
     65        1           0.000000778   -0.000003614    0.000000124
     66        1          -0.000030338    0.000008239   -0.000015331
     67        1          -0.000003595   -0.000000948    0.000001484
     68        1           0.000000505    0.000001821    0.000000102
     69        1           0.000000616   -0.000006691   -0.000001424
     70        1          -0.000005169   -0.000002771   -0.000002242
     71        1          -0.000001203   -0.000001015    0.000000298
     72        1           0.000014358   -0.000003003    0.000017540
     73        1           0.000011941    0.000006883    0.000020588
     74        1          -0.000000908   -0.000005263    0.000003039
     75        1          -0.000001580   -0.000006787   -0.000000846
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000188435 RMS     0.000035329

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000334143 RMS     0.000033869
 Search for a local minimum.
 Step number  47 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47
 DE= -1.79D-06 DEPred=-1.58D-06 R= 1.13D+00
 SS=  1.41D+00  RLast= 2.76D-02 DXNew= 1.7026D+00 8.2931D-02
 Trust test= 1.13D+00 RLast= 2.76D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00111   0.00138   0.00237   0.00248   0.00294
     Eigenvalues ---    0.00368   0.00395   0.00441   0.00646   0.00728
     Eigenvalues ---    0.00834   0.00842   0.00922   0.01056   0.01298
     Eigenvalues ---    0.01437   0.01486   0.01553   0.01566   0.01682
     Eigenvalues ---    0.01947   0.01960   0.01998   0.02096   0.02148
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02158   0.02159
     Eigenvalues ---    0.02161   0.02173   0.02192   0.02309   0.02384
     Eigenvalues ---    0.02667   0.02969   0.03482   0.03575   0.03993
     Eigenvalues ---    0.04145   0.04184   0.04382   0.04627   0.04756
     Eigenvalues ---    0.04891   0.05023   0.05098   0.05182   0.05291
     Eigenvalues ---    0.05399   0.05420   0.05568   0.05589   0.05610
     Eigenvalues ---    0.05636   0.05676   0.05727   0.05761   0.05856
     Eigenvalues ---    0.05953   0.06246   0.06549   0.06641   0.06708
     Eigenvalues ---    0.07266   0.07430   0.08519   0.08615   0.09302
     Eigenvalues ---    0.09967   0.10325   0.10598   0.11025   0.11134
     Eigenvalues ---    0.11534   0.11635   0.11819   0.11906   0.12803
     Eigenvalues ---    0.13338   0.13679   0.13841   0.14211   0.15108
     Eigenvalues ---    0.15308   0.15913   0.15955   0.15976   0.15987
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16009   0.16021   0.16038
     Eigenvalues ---    0.16055   0.16111   0.16131   0.16228   0.16387
     Eigenvalues ---    0.16809   0.16890   0.17879   0.18021   0.18663
     Eigenvalues ---    0.20145   0.20624   0.20735   0.21380   0.21996
     Eigenvalues ---    0.22001   0.22009   0.22050   0.22403   0.22697
     Eigenvalues ---    0.22925   0.23410   0.23561   0.23772   0.24591
     Eigenvalues ---    0.24645   0.24929   0.24984   0.25384   0.25436
     Eigenvalues ---    0.26158   0.27489   0.28934   0.29215   0.29579
     Eigenvalues ---    0.29638   0.30800   0.30964   0.31264   0.31644
     Eigenvalues ---    0.32038   0.33314   0.33773   0.33906   0.33991
     Eigenvalues ---    0.34053   0.34096   0.34131   0.34183   0.34208
     Eigenvalues ---    0.34219   0.34228   0.34237   0.34245   0.34305
     Eigenvalues ---    0.34341   0.34372   0.34388   0.34438   0.34492
     Eigenvalues ---    0.34647   0.34752   0.34937   0.35059   0.35159
     Eigenvalues ---    0.35178   0.35199   0.35202   0.35230   0.35258
     Eigenvalues ---    0.35273   0.35278   0.35468   0.35789   0.36247
     Eigenvalues ---    0.37574   0.38604   0.39226   0.42037   0.42074
     Eigenvalues ---    0.42329   0.42434   0.43627   0.44384   0.45334
     Eigenvalues ---    0.45468   0.45599   0.45752   0.46272   0.46354
     Eigenvalues ---    0.46472   0.46502   0.46518   0.46563   0.46966
     Eigenvalues ---    0.47027   0.48129   0.48249   0.48819   0.49767
     Eigenvalues ---    0.50443   0.51522   0.52665   0.54099   0.60337
     Eigenvalues ---    0.65283   0.72400   0.75489   0.81565   0.86061
     Eigenvalues ---    0.92257   0.95914   0.96675   1.856401000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46   45   44   43
 RFO step:  Lambda=-5.78798197D-07.
 DIIS coeffs:      1.12593      0.15427     -0.34097     -0.02924      0.09001
 Iteration  1 RMS(Cart)=  0.00283826 RMS(Int)=  0.00000230
 Iteration  2 RMS(Cart)=  0.00000331 RMS(Int)=  0.00000132
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000132
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66807   0.00007   0.00004   0.00002   0.00006   2.66813
    R2        2.67663   0.00009  -0.00001  -0.00001  -0.00002   2.67661
    R3        3.11018  -0.00003   0.00013  -0.00004   0.00009   3.11027
    R4        3.13812  -0.00002  -0.00008   0.00000  -0.00009   3.13804
    R5        3.06488   0.00007  -0.00008   0.00009   0.00002   3.06489
    R6        2.98585  -0.00003  -0.00004  -0.00004  -0.00008   2.98578
    R7        2.98304  -0.00003   0.00008  -0.00005   0.00003   2.98307
    R8        2.75440   0.00002  -0.00002   0.00002   0.00000   2.75441
    R9        2.65522  -0.00009   0.00000  -0.00007  -0.00006   2.65516
   R10        2.71746   0.00006  -0.00002   0.00010   0.00008   2.71754
   R11        2.61071  -0.00005  -0.00002  -0.00010  -0.00011   2.61059
   R12        2.69834   0.00003  -0.00002   0.00006   0.00005   2.69839
   R13        2.70537   0.00002  -0.00003   0.00003   0.00000   2.70537
   R14        1.82088   0.00001   0.00008  -0.00001   0.00007   1.82095
   R15        1.81650  -0.00002   0.00014  -0.00007   0.00007   1.81657
   R16        2.35266   0.00007   0.00003   0.00003   0.00005   2.35271
   R17        2.70948  -0.00004  -0.00003   0.00017   0.00013   2.70961
   R18        2.73587   0.00005   0.00014   0.00005   0.00019   2.73605
   R19        2.73004   0.00007   0.00005   0.00007   0.00012   2.73016
   R20        2.60324   0.00004   0.00002   0.00017   0.00020   2.60344
   R21        1.87940  -0.00006  -0.00005   0.00001  -0.00005   1.87936
   R22        2.59595   0.00006  -0.00011   0.00019   0.00008   2.59603
   R23        1.87160   0.00000  -0.00003   0.00004   0.00000   1.87161
   R24        1.87092   0.00000  -0.00003   0.00003   0.00000   1.87092
   R25        2.95730   0.00008   0.00006  -0.00005   0.00001   2.95731
   R26        2.92413  -0.00010  -0.00011  -0.00008  -0.00019   2.92394
   R27        2.14202   0.00001   0.00003  -0.00002   0.00002   2.14204
   R28        2.91070   0.00004  -0.00004   0.00010   0.00006   2.91076
   R29        2.14457  -0.00001   0.00006  -0.00005   0.00001   2.14458
   R30        2.13020  -0.00004   0.00002  -0.00007  -0.00005   2.13015
   R31        2.14027   0.00001  -0.00003   0.00006   0.00004   2.14031
   R32        2.90680   0.00004   0.00000   0.00009   0.00009   2.90689
   R33        2.13733  -0.00002  -0.00001  -0.00003  -0.00004   2.13729
   R34        2.13466   0.00002  -0.00001   0.00005   0.00004   2.13470
   R35        2.81137   0.00001  -0.00001   0.00005   0.00004   2.81142
   R36        2.12141   0.00004  -0.00007   0.00011   0.00003   2.12145
   R37        2.12419   0.00002  -0.00006   0.00005  -0.00001   2.12417
   R38        2.85965  -0.00006   0.00005  -0.00016  -0.00011   2.85954
   R39        2.86214   0.00001  -0.00003   0.00005   0.00002   2.86217
   R40        2.13094   0.00000   0.00001   0.00001   0.00002   2.13095
   R41        2.64691   0.00000   0.00000   0.00001   0.00001   2.64692
   R42        2.64381   0.00001  -0.00004   0.00004   0.00001   2.64382
   R43        2.89594   0.00003  -0.00004   0.00005   0.00001   2.89595
   R44        2.90255   0.00001  -0.00001   0.00001  -0.00001   2.90254
   R45        2.11879  -0.00002   0.00004  -0.00004   0.00001   2.11880
   R46        2.65610   0.00005  -0.00002   0.00009   0.00007   2.65617
   R47        2.65699   0.00000  -0.00001   0.00000  -0.00002   2.65698
   R48        2.11351  -0.00001  -0.00002  -0.00001  -0.00004   2.11347
   R49        2.11016  -0.00001   0.00002  -0.00003  -0.00001   2.11015
   R50        2.11067   0.00001   0.00000   0.00001   0.00001   2.11068
   R51        2.11001  -0.00001   0.00000  -0.00001   0.00000   2.11000
   R52        2.11027  -0.00001   0.00001  -0.00002  -0.00001   2.11026
   R53        2.11046   0.00000   0.00000   0.00001   0.00001   2.11047
   R54        2.87858   0.00001   0.00001   0.00002   0.00003   2.87861
   R55        2.11323  -0.00001  -0.00001  -0.00003  -0.00004   2.11319
   R56        2.11085   0.00002  -0.00003   0.00006   0.00004   2.11089
   R57        2.11591   0.00001  -0.00002   0.00004   0.00002   2.11593
   R58        2.11701   0.00000  -0.00001   0.00000  -0.00001   2.11700
   R59        2.11688   0.00000  -0.00001  -0.00001  -0.00002   2.11687
   R60        2.11749   0.00002  -0.00002   0.00005   0.00002   2.11751
   R61        2.63297   0.00000   0.00000   0.00000   0.00000   2.63298
   R62        2.08008  -0.00001  -0.00003   0.00000  -0.00002   2.08006
   R63        2.63507   0.00000   0.00000   0.00001   0.00000   2.63507
   R64        2.07872   0.00000  -0.00001   0.00001   0.00001   2.07872
   R65        2.60893   0.00000  -0.00002   0.00004   0.00002   2.60895
   R66        2.08938   0.00000   0.00000   0.00000   0.00000   2.08938
   R67        2.61287   0.00002  -0.00005   0.00008   0.00004   2.61291
   R68        2.09881   0.00001  -0.00004   0.00003  -0.00001   2.09881
   R69        2.63663   0.00000  -0.00001   0.00001   0.00000   2.63663
   R70        2.07880   0.00000   0.00000   0.00001   0.00000   2.07880
   R71        2.63483   0.00000   0.00000   0.00001   0.00000   2.63483
   R72        2.07856   0.00000   0.00000   0.00000   0.00000   2.07856
   R73        2.68961   0.00005  -0.00006   0.00011   0.00005   2.68966
   R74        2.07851   0.00001  -0.00001   0.00002   0.00001   2.07852
   R75        2.68572   0.00002   0.00001   0.00004   0.00005   2.68577
   R76        2.08025   0.00000  -0.00001   0.00001   0.00000   2.08025
   R77        2.07818   0.00000   0.00001   0.00000   0.00001   2.07818
    A1        2.00271  -0.00001   0.00006  -0.00004   0.00002   2.00273
    A2        1.90715   0.00004   0.00011  -0.00003   0.00008   1.90723
    A3        1.91289   0.00003  -0.00007   0.00002  -0.00005   1.91284
    A4        1.90052  -0.00001  -0.00008  -0.00003  -0.00011   1.90041
    A5        1.91390   0.00000   0.00005   0.00012   0.00016   1.91407
    A6        1.81747  -0.00006  -0.00009  -0.00003  -0.00012   1.81736
    A7        1.80948   0.00002   0.00008   0.00017   0.00025   1.80973
    A8        1.74715   0.00002  -0.00061   0.00014  -0.00047   1.74668
    A9        1.93933  -0.00003   0.00006  -0.00012  -0.00006   1.93927
   A10        1.81649   0.00012   0.00064   0.00032   0.00096   1.81745
   A11        2.01109  -0.00010  -0.00003  -0.00044  -0.00046   2.01062
   A12        2.10190   0.00000  -0.00017   0.00003  -0.00014   2.10176
   A13        2.06814  -0.00018   0.00014  -0.00051  -0.00037   2.06777
   A14        2.04089   0.00004   0.00003  -0.00001   0.00002   2.04091
   A15        1.93298   0.00001  -0.00002  -0.00001  -0.00003   1.93295
   A16        2.03814  -0.00001  -0.00023   0.00012  -0.00011   2.03803
   A17        2.04930   0.00001  -0.00008   0.00000  -0.00008   2.04923
   A18        2.21294  -0.00015   0.00020  -0.00005   0.00015   2.21309
   A19        2.05306   0.00008  -0.00022  -0.00005  -0.00027   2.05279
   A20        2.01392   0.00008   0.00003   0.00004   0.00007   2.01399
   A21        2.10092  -0.00001  -0.00015  -0.00046  -0.00060   2.10032
   A22        2.05759   0.00000   0.00021  -0.00047  -0.00024   2.05734
   A23        2.04848   0.00002   0.00007  -0.00041  -0.00032   2.04816
   A24        2.06871   0.00000   0.00010  -0.00011  -0.00001   2.06870
   A25        2.07059   0.00000   0.00010  -0.00010   0.00000   2.07059
   A26        2.05246  -0.00001   0.00013  -0.00017  -0.00003   2.05243
   A27        1.89959   0.00005  -0.00015  -0.00006  -0.00021   1.89938
   A28        1.94799  -0.00009  -0.00010   0.00000  -0.00010   1.94790
   A29        1.90782   0.00001   0.00001   0.00000   0.00001   1.90783
   A30        1.92494   0.00008   0.00016   0.00002   0.00018   1.92512
   A31        1.87132   0.00001   0.00013   0.00013   0.00026   1.87158
   A32        1.91051  -0.00006  -0.00003  -0.00010  -0.00013   1.91037
   A33        2.00427   0.00002  -0.00009   0.00004  -0.00005   2.00421
   A34        1.95072  -0.00001   0.00002   0.00002   0.00004   1.95076
   A35        1.85672  -0.00001  -0.00003  -0.00006  -0.00009   1.85663
   A36        1.90139  -0.00001   0.00012   0.00007   0.00019   1.90157
   A37        1.86625   0.00000   0.00015  -0.00018  -0.00003   1.86623
   A38        1.87808   0.00000  -0.00017   0.00011  -0.00007   1.87802
   A39        2.06679  -0.00033  -0.00019  -0.00030  -0.00049   2.06631
   A40        1.89411   0.00011   0.00000   0.00027   0.00028   1.89439
   A41        1.88685   0.00009  -0.00008   0.00010   0.00003   1.88687
   A42        1.88128   0.00012   0.00010  -0.00001   0.00009   1.88136
   A43        1.84406   0.00007  -0.00002   0.00002   0.00000   1.84406
   A44        1.88355  -0.00004   0.00022  -0.00009   0.00013   1.88368
   A45        2.02163  -0.00002   0.00003  -0.00004  -0.00001   2.02162
   A46        1.89172   0.00000   0.00004  -0.00005  -0.00002   1.89170
   A47        1.89526   0.00003  -0.00009   0.00015   0.00007   1.89532
   A48        1.89297   0.00002  -0.00007   0.00001  -0.00005   1.89292
   A49        1.89192  -0.00001   0.00005   0.00005   0.00010   1.89202
   A50        1.86434  -0.00001   0.00004  -0.00013  -0.00010   1.86425
   A51        1.95454   0.00007  -0.00005   0.00022   0.00017   1.95471
   A52        1.92640  -0.00001   0.00000   0.00001   0.00001   1.92640
   A53        1.87784  -0.00003   0.00004  -0.00013  -0.00009   1.87774
   A54        1.92129  -0.00004  -0.00004  -0.00011  -0.00015   1.92114
   A55        1.90464  -0.00002   0.00000  -0.00007  -0.00007   1.90457
   A56        1.87687   0.00002   0.00006   0.00008   0.00013   1.87700
   A57        1.93270   0.00001  -0.00003  -0.00001  -0.00004   1.93267
   A58        1.90597   0.00000   0.00004   0.00007   0.00010   1.90608
   A59        1.90553   0.00000   0.00007   0.00008   0.00015   1.90569
   A60        1.92583  -0.00002  -0.00003  -0.00006  -0.00009   1.92574
   A61        1.89681   0.00000   0.00000  -0.00006  -0.00007   1.89675
   A62        1.89651   0.00000  -0.00005  -0.00002  -0.00006   1.89644
   A63        2.09593   0.00002  -0.00005   0.00006   0.00001   2.09594
   A64        2.10375  -0.00001   0.00001  -0.00001   0.00000   2.10375
   A65        2.08339  -0.00001   0.00004  -0.00005  -0.00001   2.08338
   A66        1.86347   0.00000  -0.00002  -0.00007  -0.00009   1.86338
   A67        1.91064   0.00000   0.00004   0.00006   0.00010   1.91074
   A68        1.92735   0.00000   0.00003  -0.00016  -0.00013   1.92722
   A69        1.84313   0.00000  -0.00001   0.00000  -0.00001   1.84312
   A70        1.96196   0.00000  -0.00003   0.00009   0.00007   1.96202
   A71        1.95327   0.00000  -0.00001   0.00008   0.00006   1.95333
   A72        2.09637  -0.00002  -0.00006  -0.00011  -0.00018   2.09619
   A73        2.12991   0.00002   0.00008   0.00012   0.00020   2.13012
   A74        2.05386   0.00000  -0.00001   0.00000  -0.00001   2.05384
   A75        1.92918   0.00000   0.00001   0.00000   0.00001   1.92918
   A76        1.92246  -0.00002   0.00001  -0.00005  -0.00005   1.92241
   A77        1.93352   0.00000  -0.00003  -0.00003  -0.00006   1.93346
   A78        1.88886   0.00001  -0.00002   0.00009   0.00007   1.88893
   A79        1.89612  -0.00001   0.00002  -0.00005  -0.00003   1.89609
   A80        1.89262   0.00001   0.00003   0.00005   0.00007   1.89269
   A81        1.93236   0.00000  -0.00001  -0.00001  -0.00002   1.93234
   A82        1.91905   0.00000   0.00002  -0.00002   0.00000   1.91905
   A83        1.93185  -0.00001   0.00003  -0.00002   0.00000   1.93185
   A84        1.89348   0.00000   0.00001   0.00001   0.00003   1.89350
   A85        1.89419   0.00001  -0.00002   0.00002  -0.00001   1.89419
   A86        1.89192   0.00001  -0.00003   0.00003   0.00000   1.89192
   A87        1.84134   0.00000  -0.00001  -0.00002  -0.00004   1.84130
   A88        1.93247   0.00000   0.00005   0.00011   0.00016   1.93264
   A89        1.92073   0.00000  -0.00006  -0.00008  -0.00014   1.92059
   A90        1.93995   0.00000  -0.00002   0.00009   0.00007   1.94002
   A91        1.94065   0.00000  -0.00004  -0.00003  -0.00007   1.94058
   A92        1.88902  -0.00001   0.00008  -0.00007   0.00001   1.88902
   A93        2.08440  -0.00001   0.00008  -0.00007   0.00000   2.08441
   A94        1.95539   0.00004   0.00006   0.00015   0.00020   1.95559
   A95        2.24258  -0.00003  -0.00013  -0.00010  -0.00022   2.24235
   A96        1.89561  -0.00001   0.00002  -0.00003   0.00000   1.89560
   A97        1.86263   0.00000  -0.00002   0.00000  -0.00001   1.86261
   A98        1.88042   0.00000  -0.00003   0.00006   0.00003   1.88045
   A99        1.94889   0.00000  -0.00002  -0.00003  -0.00004   1.94884
   A100       1.94719   0.00001   0.00002   0.00006   0.00008   1.94727
   A101       1.92557  -0.00001   0.00001  -0.00006  -0.00005   1.92552
   A102       1.90421   0.00000  -0.00001  -0.00007  -0.00009   1.90412
   A103       1.85586   0.00000  -0.00001   0.00000   0.00000   1.85586
   A104       1.87061   0.00001   0.00000   0.00010   0.00010   1.87071
   A105       1.96135   0.00001   0.00001   0.00008   0.00008   1.96143
   A106       1.95266  -0.00001   0.00001  -0.00009  -0.00008   1.95258
   A107       1.91434   0.00000   0.00001  -0.00001  -0.00001   1.91434
   A108       2.09882   0.00001  -0.00003   0.00003   0.00000   2.09883
   A109       2.09048   0.00000   0.00002   0.00000   0.00002   2.09050
   A110       2.09388  -0.00001   0.00000  -0.00003  -0.00003   2.09386
   A111       2.09883   0.00001  -0.00002   0.00003   0.00001   2.09884
   A112       2.09402   0.00000  -0.00003   0.00003   0.00000   2.09402
   A113       2.09034  -0.00001   0.00005  -0.00006  -0.00001   2.09032
   A114       2.13032   0.00000   0.00001  -0.00001   0.00001   2.13033
   A115       2.07195   0.00000   0.00001   0.00002   0.00003   2.07199
   A116       2.08067   0.00000  -0.00002  -0.00002  -0.00004   2.08063
   A117       2.12307   0.00001   0.00001   0.00001   0.00001   2.12308
   A118       2.08910  -0.00002   0.00003  -0.00004  -0.00002   2.08909
   A119       2.07097   0.00001  -0.00003   0.00003   0.00000   2.07098
   A120       2.09675   0.00000  -0.00001   0.00001   0.00000   2.09675
   A121       2.09155   0.00000  -0.00002   0.00002   0.00000   2.09155
   A122       2.09488   0.00000   0.00003  -0.00003   0.00000   2.09488
   A123       2.09691   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09132   0.00000   0.00003  -0.00002   0.00001   2.09133
   A125       2.09495   0.00000  -0.00003   0.00002  -0.00001   2.09494
   A126       2.09602   0.00001  -0.00001   0.00002   0.00002   2.09604
   A127       2.09108   0.00000  -0.00004   0.00000  -0.00004   2.09104
   A128       2.09607  -0.00001   0.00005  -0.00003   0.00002   2.09609
   A129       2.10213   0.00001  -0.00001   0.00003   0.00002   2.10215
   A130       2.08258   0.00000   0.00002  -0.00002  -0.00001   2.08257
   A131       2.09847   0.00000  -0.00001   0.00000  -0.00001   2.09846
   A132       2.09167   0.00000   0.00001  -0.00001   0.00000   2.09167
   A133       2.09549   0.00000   0.00002  -0.00001   0.00001   2.09550
   A134       2.09603   0.00000  -0.00003   0.00002  -0.00001   2.09602
   A135       2.11005   0.00001   0.00003   0.00000   0.00003   2.11008
   A136       2.11157   0.00001  -0.00003   0.00004   0.00001   2.11157
   A137       2.06086  -0.00002   0.00001  -0.00005  -0.00004   2.06083
    D1        2.41725   0.00000  -0.00045  -0.00060  -0.00105   2.41621
    D2       -0.63310  -0.00002  -0.00068   0.00014  -0.00054  -0.63364
    D3       -1.66611   0.00002  -0.00035  -0.00069  -0.00104  -1.66715
    D4        1.56673   0.00000  -0.00058   0.00005  -0.00053   1.56619
    D5        0.37464  -0.00001  -0.00038  -0.00058  -0.00097   0.37367
    D6       -2.67572  -0.00004  -0.00061   0.00015  -0.00046  -2.67617
    D7       -0.58639   0.00000  -0.00072   0.00081   0.00009  -0.58630
    D8        2.46941   0.00001  -0.00061   0.00089   0.00028   2.46969
    D9       -2.79953  -0.00001  -0.00078   0.00077  -0.00002  -2.79955
   D10        0.25627   0.00000  -0.00067   0.00085   0.00018   0.25645
   D11        1.45224   0.00003  -0.00066   0.00076   0.00010   1.45233
   D12       -1.77515   0.00004  -0.00055   0.00085   0.00029  -1.77486
   D13        2.12672  -0.00012  -0.00081  -0.00136  -0.00217   2.12454
   D14       -2.28346   0.00002  -0.00030  -0.00094  -0.00124  -2.28470
   D15       -0.04352   0.00001  -0.00086  -0.00088  -0.00174  -0.04525
   D16       -1.56402   0.00004  -0.00055  -0.00117  -0.00172  -1.56574
   D17        2.89862  -0.00002  -0.00013  -0.00147  -0.00160   2.89702
   D18        0.55889  -0.00005  -0.00044  -0.00144  -0.00189   0.55701
   D19        0.06084  -0.00003   0.00200   0.00196   0.00396   0.06480
   D20        1.92823   0.00003   0.00207   0.00226   0.00433   1.93256
   D21       -2.06746   0.00000   0.00252   0.00198   0.00450  -2.06296
   D22        1.91942   0.00006   0.00015   0.00075   0.00090   1.92033
   D23       -2.23521   0.00013   0.00018   0.00074   0.00093  -2.23428
   D24       -0.11922   0.00001   0.00008   0.00062   0.00071  -0.11851
   D25        2.54656   0.00001   0.00036   0.00151   0.00187   2.54843
   D26       -1.74939   0.00001   0.00036   0.00150   0.00186  -1.74753
   D27        0.40870   0.00001   0.00039   0.00153   0.00192   0.41063
   D28       -0.13670   0.00001  -0.00022  -0.00110  -0.00132  -0.13802
   D29        2.96508  -0.00001  -0.00006  -0.00166  -0.00173   2.96336
   D30        0.10331   0.00001  -0.00014   0.00021   0.00007   0.10338
   D31        2.20682   0.00001  -0.00016   0.00016   0.00000   2.20682
   D32       -2.00842   0.00000  -0.00017   0.00012  -0.00005  -2.00847
   D33       -0.12212   0.00000  -0.00036  -0.00113  -0.00148  -0.12360
   D34       -2.24132  -0.00001  -0.00035  -0.00118  -0.00153  -2.24285
   D35        1.99535  -0.00001  -0.00036  -0.00121  -0.00157   1.99378
   D36        1.14666  -0.00006  -0.00106   0.00077  -0.00029   1.14637
   D37       -2.98615  -0.00006  -0.00107   0.00077  -0.00030  -2.98644
   D38       -0.94750   0.00001  -0.00084   0.00087   0.00002  -0.94747
   D39       -2.08440  -0.00003  -0.00085   0.00004  -0.00080  -2.08521
   D40        0.06597  -0.00003  -0.00085   0.00004  -0.00081   0.06516
   D41        2.10462   0.00003  -0.00063   0.00014  -0.00049   2.10413
   D42       -1.89157   0.00000   0.00002  -0.00059  -0.00057  -1.89214
   D43        0.23974   0.00001  -0.00001  -0.00065  -0.00066   0.23908
   D44        2.25892   0.00000   0.00000  -0.00075  -0.00075   2.25817
   D45        1.33087  -0.00001  -0.00019   0.00007  -0.00012   1.33075
   D46       -2.82100   0.00000  -0.00023   0.00001  -0.00021  -2.82122
   D47       -0.80182  -0.00001  -0.00021  -0.00009  -0.00030  -0.80213
   D48       -1.39389  -0.00001  -0.00097   0.00070  -0.00027  -1.39416
   D49        2.71204  -0.00001  -0.00108   0.00056  -0.00052   2.71152
   D50        0.66676   0.00000  -0.00086   0.00046  -0.00040   0.66636
   D51        1.32771  -0.00001  -0.00046  -0.00292  -0.00338   1.32433
   D52       -0.84955  -0.00001  -0.00057  -0.00306  -0.00362  -0.85318
   D53       -2.89483  -0.00001  -0.00035  -0.00316  -0.00351  -2.89834
   D54        2.93381  -0.00001  -0.00029  -0.00159  -0.00188   2.93193
   D55       -0.25208  -0.00003  -0.00010  -0.00222  -0.00232  -0.25440
   D56        0.21009   0.00000  -0.00083   0.00202   0.00119   0.21128
   D57       -2.97580  -0.00002  -0.00065   0.00140   0.00075  -2.97505
   D58        2.94043   0.00000   0.00032  -0.00040  -0.00009   2.94035
   D59       -0.24231   0.00000   0.00040  -0.00055  -0.00015  -0.24246
   D60        0.25539   0.00000  -0.00051   0.00052   0.00001   0.25539
   D61       -2.92735  -0.00001  -0.00043   0.00037  -0.00006  -2.92741
   D62        0.99742  -0.00003   0.00044  -0.00062  -0.00018   0.99724
   D63       -3.08282  -0.00003   0.00049  -0.00051  -0.00002  -3.08284
   D64       -1.05784  -0.00003   0.00043  -0.00045  -0.00002  -1.05786
   D65       -1.14507   0.00000   0.00056  -0.00060  -0.00004  -1.14511
   D66        1.05788   0.00000   0.00061  -0.00049   0.00012   1.05800
   D67        3.08285   0.00000   0.00055  -0.00043   0.00012   3.08298
   D68        3.05923   0.00002   0.00044  -0.00058  -0.00014   3.05909
   D69       -1.02101   0.00002   0.00049  -0.00047   0.00003  -1.02099
   D70        1.00397   0.00002   0.00043  -0.00040   0.00003   1.00399
   D71        0.89054  -0.00004   0.00149   0.00048   0.00197   0.89250
   D72       -1.26623  -0.00004   0.00154   0.00034   0.00188  -1.26435
   D73        3.00664  -0.00008   0.00125   0.00043   0.00168   3.00832
   D74        3.00441   0.00002   0.00134   0.00043   0.00176   3.00617
   D75        0.84764   0.00002   0.00139   0.00028   0.00168   0.84932
   D76       -1.16267  -0.00002   0.00110   0.00038   0.00148  -1.16119
   D77       -1.22389   0.00005   0.00156   0.00054   0.00211  -1.22179
   D78        2.90253   0.00005   0.00162   0.00040   0.00202   2.90455
   D79        0.89221   0.00000   0.00133   0.00049   0.00182   0.89403
   D80       -1.21997   0.00001   0.00001  -0.00019  -0.00018  -1.22016
   D81        0.92716   0.00001  -0.00008  -0.00017  -0.00025   0.92691
   D82        2.97028   0.00001   0.00001  -0.00015  -0.00014   2.97014
   D83        2.82976   0.00000   0.00002  -0.00031  -0.00029   2.82948
   D84       -1.30629  -0.00001  -0.00006  -0.00029  -0.00035  -1.30664
   D85        0.73683  -0.00001   0.00003  -0.00027  -0.00024   0.73658
   D86        0.81239   0.00000  -0.00013  -0.00019  -0.00032   0.81207
   D87        2.95952  -0.00001  -0.00022  -0.00016  -0.00038   2.95914
   D88       -1.28055   0.00000  -0.00013  -0.00015  -0.00027  -1.28082
   D89        1.46782  -0.00001   0.00057   0.00043   0.00101   1.46883
   D90       -2.69130  -0.00001   0.00054   0.00040   0.00094  -2.69036
   D91       -0.61996  -0.00001   0.00055   0.00047   0.00101  -0.61894
   D92       -0.66282   0.00000   0.00055   0.00052   0.00108  -0.66174
   D93        1.46124  -0.00001   0.00052   0.00049   0.00101   1.46225
   D94       -2.75060  -0.00001   0.00053   0.00056   0.00109  -2.74952
   D95       -2.68090   0.00001   0.00052   0.00064   0.00117  -2.67973
   D96       -0.55683   0.00000   0.00049   0.00061   0.00110  -0.55573
   D97        1.51451   0.00001   0.00050   0.00068   0.00117   1.51568
   D98       -1.22292   0.00000  -0.00006   0.00034   0.00028  -1.22264
   D99        1.93525   0.00000  -0.00001   0.00033   0.00032   1.93557
   D100       2.91025  -0.00001   0.00000   0.00025   0.00025   2.91050
   D101      -0.21477  -0.00001   0.00005   0.00024   0.00030  -0.21447
   D102       0.85427   0.00000  -0.00004   0.00027   0.00022   0.85450
   D103      -2.27074   0.00000   0.00001   0.00026   0.00027  -2.27048
   D104      -0.98857   0.00000   0.00036   0.00061   0.00097  -0.98760
   D105      -3.07507   0.00000   0.00038   0.00053   0.00091  -3.07416
   D106       1.11416   0.00000   0.00037   0.00053   0.00089   1.11505
   D107      -3.10093   0.00000   0.00036   0.00057   0.00093  -3.10000
   D108       1.09576  -0.00001   0.00038   0.00049   0.00087   1.09662
   D109      -0.99819  -0.00001   0.00036   0.00049   0.00085  -0.99735
   D110       1.10444   0.00001   0.00043   0.00066   0.00110   1.10553
   D111      -0.98206   0.00000   0.00045   0.00058   0.00104  -0.98103
   D112      -3.07602   0.00000   0.00044   0.00058   0.00102  -3.07500
   D113       1.10127   0.00000   0.00035   0.00046   0.00081   1.10208
   D114      -3.08985   0.00000   0.00037   0.00045   0.00082  -3.08902
   D115      -1.00004   0.00000   0.00037   0.00046   0.00082  -0.99922
   D116      -3.05370   0.00001   0.00032   0.00045   0.00077  -3.05293
   D117      -0.96163   0.00001   0.00034   0.00045   0.00079  -0.96085
   D118       1.12818   0.00001   0.00033   0.00045   0.00079   1.12896
   D119      -0.97569   0.00000   0.00027   0.00033   0.00060  -0.97509
   D120       1.11638   0.00000   0.00029   0.00033   0.00062   1.11699
   D121      -3.07700   0.00000   0.00029   0.00033   0.00062  -3.07639
   D122      -3.12812   0.00000   0.00008  -0.00005   0.00003  -3.12809
   D123       0.01473   0.00000   0.00009  -0.00008   0.00001   0.01474
   D124      -0.00292   0.00000   0.00003  -0.00004  -0.00001  -0.00293
   D125       3.13993   0.00000   0.00004  -0.00007  -0.00003   3.13990
   D126       3.12714   0.00000  -0.00007   0.00004  -0.00003   3.12711
   D127      -0.01597   0.00000  -0.00010   0.00003  -0.00006  -0.01603
   D128       0.00200   0.00000  -0.00002   0.00003   0.00001   0.00201
   D129      -3.14110   0.00000  -0.00005   0.00003  -0.00002  -3.14112
   D130       2.00535   0.00000  -0.00072  -0.00134  -0.00207   2.00329
   D131      -0.09514   0.00000  -0.00072  -0.00150  -0.00222  -0.09736
   D132      -2.18281   0.00000  -0.00081  -0.00143  -0.00224  -2.18506
   D133      -0.02731   0.00000  -0.00075  -0.00138  -0.00213  -0.02944
   D134      -2.12780  -0.00001  -0.00075  -0.00154  -0.00229  -2.13009
   D135       2.06771   0.00000  -0.00084  -0.00147  -0.00231   2.06540
   D136      -2.16182   0.00000  -0.00071  -0.00153  -0.00224  -2.16407
   D137       2.02087  -0.00001  -0.00071  -0.00169  -0.00240   2.01847
   D138      -0.06680   0.00000  -0.00080  -0.00162  -0.00242  -0.06922
   D139      -2.04368   0.00000   0.00058   0.00083   0.00141  -2.04228
   D140       2.19026   0.00000   0.00059   0.00086   0.00145   2.19171
   D141       0.02641   0.00000   0.00058   0.00091   0.00149   0.02790
   D142      -0.04333   0.00000   0.00057   0.00077   0.00134  -0.04199
   D143      -2.09258   0.00000   0.00058   0.00081   0.00139  -2.09119
   D144       2.02676   0.00000   0.00057   0.00086   0.00143   2.02818
   D145       2.09675   0.00000   0.00052   0.00094   0.00146   2.09820
   D146       0.04750   0.00000   0.00053   0.00097   0.00150   0.04900
   D147      -2.11635   0.00001   0.00052   0.00102   0.00154  -2.11481
   D148       3.07182   0.00000   0.00002  -0.00006  -0.00005   3.07178
   D149      -0.04624   0.00001   0.00000   0.00004   0.00004  -0.04620
   D150       0.01235  -0.00001  -0.00010  -0.00015  -0.00025   0.01211
   D151      -3.10571  -0.00001  -0.00011  -0.00005  -0.00016  -3.10587
   D152      -3.06991   0.00000  -0.00007   0.00011   0.00004  -3.06987
   D153       0.06199   0.00001   0.00007   0.00020   0.00027   0.06225
   D154      -0.01212   0.00001   0.00004   0.00019   0.00022  -0.01190
   D155       3.11978   0.00002   0.00018   0.00027   0.00045   3.12023
   D156       0.08950   0.00000   0.00070   0.00156   0.00226   0.09176
   D157       2.14329   0.00000   0.00069   0.00156   0.00225   2.14554
   D158      -1.97729   0.00000   0.00070   0.00154   0.00224  -1.97504
   D159       2.18508   0.00001   0.00074   0.00173   0.00247   2.18755
   D160      -2.04432   0.00001   0.00073   0.00173   0.00246  -2.04185
   D161       0.11829   0.00001   0.00075   0.00171   0.00246   0.12075
   D162      -1.99236   0.00000   0.00080   0.00168   0.00248  -1.98987
   D163       0.06144   0.00000   0.00079   0.00169   0.00247   0.06391
   D164       2.22404   0.00000   0.00080   0.00166   0.00247   2.22651
   D165       0.00184   0.00000  -0.00002   0.00003   0.00001   0.00185
   D166      -3.13818   0.00000  -0.00003   0.00005   0.00002  -3.13816
   D167      -3.14101   0.00000  -0.00003   0.00006   0.00003  -3.14098
   D168       0.00215   0.00000  -0.00004   0.00008   0.00004   0.00219
   D169      -0.00001   0.00000  -0.00001   0.00000  -0.00001  -0.00002
   D170       3.13978   0.00000  -0.00002  -0.00001  -0.00003   3.13975
   D171      -3.14009   0.00000   0.00002   0.00000   0.00002  -3.14007
   D172      -0.00030   0.00000   0.00001  -0.00001   0.00000  -0.00030
   D173      -0.00159   0.00000   0.00002   0.00005   0.00007  -0.00153
   D174      -3.13743   0.00000   0.00001   0.00003   0.00004  -3.13740
   D175       3.11636   0.00000   0.00003  -0.00005  -0.00002   3.11634
   D176      -0.01948   0.00000   0.00002  -0.00007  -0.00005  -0.01953
   D177       0.00118   0.00000   0.00010  -0.00012  -0.00002   0.00116
   D178      -3.14086   0.00000   0.00016  -0.00002   0.00015  -3.14072
   D179      -3.13082  -0.00001  -0.00004  -0.00020  -0.00024  -3.13106
   D180       0.01033  -0.00001   0.00002  -0.00010  -0.00008   0.01025
   D181       0.00018   0.00000  -0.00001   0.00000  -0.00001   0.00017
   D182      -3.14036   0.00000  -0.00002   0.00001  -0.00001  -3.14037
   D183       3.14019   0.00000   0.00000  -0.00002  -0.00002   3.14017
   D184      -0.00035   0.00000   0.00000  -0.00001  -0.00001  -0.00036
   D185      -0.00109   0.00000   0.00002  -0.00001   0.00001  -0.00108
   D186       3.13945   0.00000   0.00003  -0.00002   0.00001   3.13946
   D187      -3.14088   0.00000   0.00003   0.00000   0.00003  -3.14085
   D188      -0.00034   0.00000   0.00004  -0.00001   0.00003  -0.00031
   D189       3.09210   0.00000   0.00020  -0.00012   0.00008   3.09218
   D190      -0.00951   0.00000   0.00012   0.00003   0.00014  -0.00937
   D191      -0.05526   0.00000   0.00021  -0.00010   0.00011  -0.05515
   D192       3.12632   0.00000   0.00012   0.00005   0.00017   3.12649
   D193      -3.09185   0.00000  -0.00026   0.00015  -0.00010  -3.09196
   D194       0.00972   0.00000  -0.00017   0.00001  -0.00017   0.00955
   D195       0.05019  -0.00001  -0.00032   0.00005  -0.00027   0.04992
   D196      -3.13142  -0.00001  -0.00024  -0.00009  -0.00033  -3.13175
         Item               Value     Threshold  Converged?
 Maximum Force            0.000334     0.000450     YES
 RMS     Force            0.000034     0.000300     YES
 Maximum Displacement     0.013346     0.001800     NO 
 RMS     Displacement     0.002838     0.001200     NO 
 Predicted change in Energy=-8.022820D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.282763   -1.779129   -0.561426
      2         15           0       -0.418076   -1.246658    2.562969
      3          8           0        0.127166   -0.989414    1.057312
      4          8           0        3.807500   -0.362419   -0.518741
      5          8           0        7.185955   -0.355650   -0.687897
      6          8           0       -4.064113   -2.501362   -1.489526
      7          8           0       -3.227317   -2.346278    0.735285
      8          8           0       -0.903586   -2.749922    2.533111
      9          8           0        0.950875   -1.299265    3.347256
     10          8           0        2.896135    0.078150    1.511991
     11          8           0       -1.439254   -0.271752    2.925267
     12          7           0       -1.750380   -1.627812   -1.142668
     13          7           0        1.839238    0.803386   -0.472816
     14          7           0       -5.435616    3.676117   -0.256883
     15          6           0       -0.453640    0.043070    0.301794
     16          6           0        0.590316    1.197264    0.137371
     17          6           0       -0.921293   -0.459375   -1.084906
     18          6           0       -1.200994   -2.742867   -1.885039
     19          6           0       -0.070741    2.365945   -0.617441
     20          6           0       -0.100864   -3.546569   -1.170887
     21          6           0        0.683359    3.637024   -0.446988
     22          6           0        4.983536   -0.846251    0.152716
     23          6           0       -3.835722   -0.216310   -0.464731
     24          6           0       -0.706861   -4.588749   -0.256328
     25          6           0        0.785943   -4.206533   -2.206268
     26          6           0        5.481858   -2.056017   -0.645161
     27          6           0        2.809516    0.171273    0.273503
     28          6           0        6.099810    0.203884    0.051145
     29          6           0        6.836305   -1.643258   -1.206889
     30          6           0        0.694123    4.286111    0.794180
     31          6           0        1.370521    4.205863   -1.524747
     32          6           0       -4.365042    0.415913   -1.603054
     33          6           0       -3.889362    0.481989    0.754436
     34          6           0        1.385933    5.485012    0.953416
     35          6           0        2.061138    5.406373   -1.362799
     36          6           0       -4.909822    1.683399   -1.550630
     37          6           0       -4.428583    1.752348    0.839671
     38          6           0        2.070622    6.047144   -0.124502
     39          6           0       -4.950268    2.392362   -0.317126
     40          1           0       -1.338888    0.468991    0.867297
     41          1           0        0.845403    1.563202    1.180889
     42          1           0       -0.003179   -0.639912   -1.713490
     43          1           0       -1.494734    0.402291   -1.544786
     44          1           0       -2.045827   -3.447434   -2.147745
     45          1           0       -0.783386   -2.355377   -2.860501
     46          1           0       -0.170207    2.120259   -1.708324
     47          1           0       -1.107730    2.494584   -0.203162
     48          1           0        0.528172   -2.844730   -0.551747
     49          1           0        1.849839    0.654595   -1.456078
     50          1           0        4.747495   -1.104448    1.217962
     51          1           0       -1.396164   -4.109247    0.482427
     52          1           0        0.097215   -5.118570    0.309037
     53          1           0       -1.282712   -5.344500   -0.843487
     54          1           0        1.308138   -3.438623   -2.826225
     55          1           0        1.556409   -4.837828   -1.701422
     56          1           0        0.183593   -4.859431   -2.883149
     57          1           0        4.765788   -2.311612   -1.465162
     58          1           0        5.576658   -2.944241    0.025536
     59          1           0        6.503095    0.477199    1.059307
     60          1           0        5.754306    1.121064   -0.491444
     61          1           0        7.656655   -2.340753   -0.898074
     62          1           0        6.815910   -1.555605   -2.323809
     63          1           0        0.154412    3.845365    1.646260
     64          1           0        1.368353    3.704885   -2.504055
     65          1           0       -4.362930   -0.131189   -2.563855
     66          1           0       -3.499323    0.005773    1.678889
     67          1           0        1.392512    5.987295    1.932081
     68          1           0        2.600445    5.846419   -2.214471
     69          1           0       -5.317376    2.141543   -2.463753
     70          1           0       -4.450415    2.264491    1.813859
     71          1           0        2.617231    6.992877    0.002804
     72          1           0       -1.820523   -2.904950    2.280668
     73          1           0        1.753991   -1.127318    2.847744
     74          1           0       -5.610434    4.074440    0.632888
     75          1           0       -5.954767    4.023626   -1.024942
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991699      0.0669418      0.0491801
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.9083472890 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692683755250     A.U. after   10 cycles
             Convg  =    0.9151D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000049052   -0.000113069   -0.000076531
      2       15          -0.000111539    0.000166978    0.000051372
      3        8          -0.000053508   -0.000039825   -0.000107956
      4        8           0.000052127   -0.000008757    0.000030340
      5        8          -0.000022880    0.000019626    0.000013717
      6        8           0.000032993    0.000022736   -0.000017415
      7        8           0.000008270    0.000035147    0.000063572
      8        8           0.000030245   -0.000051652    0.000018139
      9        8          -0.000000617   -0.000030202   -0.000025594
     10        8          -0.000008765    0.000014380    0.000037385
     11        8           0.000058511   -0.000011366    0.000017381
     12        7          -0.000021091    0.000047391    0.000003851
     13        7          -0.000030890   -0.000043673   -0.000041236
     14        7           0.000009766    0.000008980   -0.000003261
     15        6           0.000016477    0.000024010    0.000065315
     16        6           0.000038061   -0.000036986    0.000002786
     17        6           0.000044716    0.000015806   -0.000069260
     18        6          -0.000026140   -0.000041217    0.000029613
     19        6          -0.000044310    0.000009335    0.000010165
     20        6           0.000000737   -0.000000674    0.000020631
     21        6           0.000031234    0.000018945    0.000013342
     22        6          -0.000049610    0.000027675    0.000044090
     23        6          -0.000024029    0.000033607    0.000051757
     24        6          -0.000024927   -0.000003623   -0.000002477
     25        6          -0.000007672    0.000004526   -0.000018070
     26        6           0.000013230   -0.000026469   -0.000043313
     27        6          -0.000029253    0.000034243   -0.000063450
     28        6           0.000014709   -0.000019021   -0.000007926
     29        6          -0.000007963    0.000008068    0.000002987
     30        6          -0.000009340   -0.000008595   -0.000013994
     31        6          -0.000006590   -0.000003366    0.000004868
     32        6           0.000015756   -0.000038793   -0.000008273
     33        6           0.000023188   -0.000033285   -0.000006013
     34        6           0.000006463    0.000004918   -0.000000751
     35        6           0.000002107    0.000002031   -0.000006220
     36        6           0.000000182    0.000042355   -0.000023909
     37        6           0.000011047   -0.000004762   -0.000018864
     38        6          -0.000002801   -0.000004463    0.000003180
     39        6          -0.000019872   -0.000004471    0.000033841
     40        1           0.000022034   -0.000014323   -0.000020404
     41        1           0.000009718   -0.000005962   -0.000005430
     42        1           0.000035742    0.000003579    0.000020259
     43        1           0.000007429    0.000005273   -0.000012009
     44        1          -0.000002901   -0.000015312   -0.000011154
     45        1          -0.000005485    0.000013259   -0.000003646
     46        1          -0.000002504   -0.000004384   -0.000027593
     47        1           0.000010575    0.000002319    0.000019516
     48        1           0.000008584   -0.000008655   -0.000014602
     49        1           0.000006477   -0.000001296    0.000016005
     50        1           0.000015026   -0.000010484   -0.000018459
     51        1           0.000005064    0.000002901    0.000004428
     52        1           0.000003565   -0.000001993   -0.000006712
     53        1           0.000012374    0.000003174    0.000004479
     54        1           0.000002598    0.000003330    0.000005877
     55        1           0.000004559   -0.000009419    0.000001947
     56        1           0.000001137   -0.000005012    0.000007482
     57        1          -0.000003621    0.000014895    0.000012159
     58        1           0.000000983    0.000014512    0.000010419
     59        1          -0.000007379   -0.000005726    0.000003189
     60        1          -0.000001721    0.000003504    0.000005303
     61        1          -0.000000240   -0.000007117   -0.000008250
     62        1           0.000011810   -0.000004751   -0.000006788
     63        1           0.000002667   -0.000002944    0.000000220
     64        1          -0.000000526   -0.000003681   -0.000003787
     65        1          -0.000001726   -0.000000067    0.000001987
     66        1          -0.000012356    0.000012641    0.000002770
     67        1          -0.000003279   -0.000000931    0.000000449
     68        1           0.000002031    0.000002228   -0.000000464
     69        1          -0.000001373   -0.000007001    0.000005174
     70        1           0.000002145    0.000000037   -0.000002101
     71        1           0.000000096    0.000001101    0.000001491
     72        1           0.000001412    0.000005554    0.000028230
     73        1           0.000022902    0.000007919    0.000027121
     74        1          -0.000003119   -0.000001199    0.000002470
     75        1          -0.000001669   -0.000002460   -0.000003394
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000166978 RMS     0.000027687

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000134332 RMS     0.000017363
 Search for a local minimum.
 Step number  48 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48
 DE= -9.92D-07 DEPred=-8.02D-07 R= 1.24D+00
 Trust test= 1.24D+00 RLast= 1.81D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00094   0.00127   0.00235   0.00273   0.00297
     Eigenvalues ---    0.00365   0.00396   0.00437   0.00589   0.00692
     Eigenvalues ---    0.00828   0.00850   0.00923   0.01048   0.01305
     Eigenvalues ---    0.01445   0.01484   0.01553   0.01565   0.01691
     Eigenvalues ---    0.01940   0.01960   0.01998   0.02109   0.02148
     Eigenvalues ---    0.02155   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02160
     Eigenvalues ---    0.02161   0.02172   0.02195   0.02312   0.02389
     Eigenvalues ---    0.02681   0.02969   0.03491   0.03560   0.03987
     Eigenvalues ---    0.04151   0.04187   0.04414   0.04643   0.04787
     Eigenvalues ---    0.04883   0.05036   0.05103   0.05182   0.05298
     Eigenvalues ---    0.05402   0.05423   0.05575   0.05591   0.05612
     Eigenvalues ---    0.05632   0.05677   0.05729   0.05761   0.05851
     Eigenvalues ---    0.05951   0.06233   0.06543   0.06636   0.06835
     Eigenvalues ---    0.07267   0.07309   0.08517   0.08640   0.09325
     Eigenvalues ---    0.09969   0.10342   0.10574   0.11024   0.11197
     Eigenvalues ---    0.11532   0.11631   0.11840   0.11892   0.12784
     Eigenvalues ---    0.13071   0.13553   0.13826   0.14248   0.15111
     Eigenvalues ---    0.15295   0.15803   0.15934   0.15979   0.15990
     Eigenvalues ---    0.15995   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16012   0.16016   0.16026
     Eigenvalues ---    0.16050   0.16064   0.16113   0.16140   0.16374
     Eigenvalues ---    0.16440   0.17001   0.17936   0.18003   0.18752
     Eigenvalues ---    0.20151   0.20636   0.20866   0.21253   0.21939
     Eigenvalues ---    0.21999   0.22002   0.22021   0.22204   0.22644
     Eigenvalues ---    0.22928   0.23363   0.23559   0.23786   0.24412
     Eigenvalues ---    0.24737   0.24926   0.24985   0.25280   0.25686
     Eigenvalues ---    0.26064   0.27370   0.28932   0.29214   0.29579
     Eigenvalues ---    0.29678   0.30896   0.31180   0.31388   0.31749
     Eigenvalues ---    0.32060   0.33296   0.33703   0.33901   0.33956
     Eigenvalues ---    0.34052   0.34073   0.34133   0.34160   0.34206
     Eigenvalues ---    0.34213   0.34225   0.34231   0.34244   0.34283
     Eigenvalues ---    0.34339   0.34347   0.34375   0.34402   0.34526
     Eigenvalues ---    0.34633   0.34775   0.34917   0.35060   0.35160
     Eigenvalues ---    0.35178   0.35182   0.35203   0.35232   0.35256
     Eigenvalues ---    0.35270   0.35278   0.35531   0.35804   0.36259
     Eigenvalues ---    0.37911   0.38484   0.39221   0.42048   0.42072
     Eigenvalues ---    0.42360   0.42519   0.43587   0.44224   0.45399
     Eigenvalues ---    0.45509   0.45752   0.45925   0.46306   0.46358
     Eigenvalues ---    0.46459   0.46487   0.46518   0.46620   0.46680
     Eigenvalues ---    0.47023   0.48010   0.48813   0.49154   0.49923
     Eigenvalues ---    0.50643   0.52116   0.53397   0.54685   0.59544
     Eigenvalues ---    0.66138   0.72515   0.75446   0.84092   0.86436
     Eigenvalues ---    0.92662   0.96239   0.96818   1.969461000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    48   47   46   45   44
 RFO step:  Lambda=-2.26344708D-07.
 DIIS coeffs:      1.29271     -0.00023     -0.50970      0.12067      0.09655
 Iteration  1 RMS(Cart)=  0.00239543 RMS(Int)=  0.00000120
 Iteration  2 RMS(Cart)=  0.00000193 RMS(Int)=  0.00000056
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000056
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66813   0.00004   0.00005   0.00002   0.00007   2.66820
    R2        2.67661   0.00007   0.00002   0.00005   0.00008   2.67669
    R3        3.11027  -0.00001   0.00001   0.00006   0.00007   3.11034
    R4        3.13804   0.00000  -0.00009   0.00000  -0.00009   3.13795
    R5        3.06489   0.00013   0.00008   0.00011   0.00019   3.06509
    R6        2.98578  -0.00003  -0.00004  -0.00003  -0.00007   2.98571
    R7        2.98307  -0.00003  -0.00001  -0.00001  -0.00002   2.98306
    R8        2.75441   0.00004   0.00002   0.00003   0.00006   2.75446
    R9        2.65516   0.00006   0.00001   0.00007   0.00008   2.65524
   R10        2.71754   0.00004   0.00008   0.00007   0.00015   2.71768
   R11        2.61059  -0.00003  -0.00005  -0.00004  -0.00009   2.61050
   R12        2.69839   0.00001   0.00005  -0.00004   0.00001   2.69840
   R13        2.70537   0.00001   0.00003  -0.00005  -0.00003   2.70534
   R14        1.82095   0.00000   0.00005  -0.00001   0.00004   1.82099
   R15        1.81657  -0.00004   0.00004  -0.00006  -0.00002   1.81655
   R16        2.35271   0.00004   0.00006   0.00001   0.00006   2.35277
   R17        2.70961  -0.00008   0.00002  -0.00017  -0.00016   2.70946
   R18        2.73605  -0.00005  -0.00002  -0.00004  -0.00006   2.73599
   R19        2.73016   0.00004  -0.00002   0.00018   0.00016   2.73032
   R20        2.60344   0.00006   0.00003   0.00019   0.00022   2.60365
   R21        1.87936  -0.00001  -0.00010   0.00007  -0.00003   1.87933
   R22        2.59603  -0.00001   0.00002  -0.00009  -0.00007   2.59597
   R23        1.87161   0.00000  -0.00002   0.00001  -0.00001   1.87160
   R24        1.87092   0.00000  -0.00002   0.00001  -0.00001   1.87091
   R25        2.95731   0.00003  -0.00006   0.00008   0.00002   2.95733
   R26        2.92394   0.00004  -0.00003   0.00002  -0.00001   2.92394
   R27        2.14204   0.00000   0.00001   0.00001   0.00002   2.14206
   R28        2.91076  -0.00002   0.00001  -0.00013  -0.00012   2.91064
   R29        2.14458  -0.00001   0.00001  -0.00001  -0.00001   2.14457
   R30        2.13015  -0.00004  -0.00007  -0.00004  -0.00012   2.13004
   R31        2.14031   0.00000   0.00008  -0.00006   0.00001   2.14033
   R32        2.90689  -0.00001  -0.00003   0.00000  -0.00003   2.90686
   R33        2.13729  -0.00001  -0.00001  -0.00003  -0.00004   2.13725
   R34        2.13470   0.00000   0.00000   0.00002   0.00003   2.13472
   R35        2.81142  -0.00002   0.00003  -0.00012  -0.00009   2.81133
   R36        2.12145   0.00002   0.00003   0.00003   0.00005   2.12150
   R37        2.12417   0.00002  -0.00001   0.00003   0.00002   2.12419
   R38        2.85954   0.00000   0.00001  -0.00005  -0.00004   2.85951
   R39        2.86217   0.00000   0.00002   0.00000   0.00002   2.86219
   R40        2.13095  -0.00001  -0.00001  -0.00001  -0.00001   2.13094
   R41        2.64692  -0.00001   0.00001  -0.00004  -0.00002   2.64690
   R42        2.64382   0.00001   0.00002  -0.00002   0.00000   2.64381
   R43        2.89595   0.00002   0.00006  -0.00008  -0.00002   2.89593
   R44        2.90254   0.00001   0.00002  -0.00004  -0.00002   2.90252
   R45        2.11880  -0.00002   0.00000  -0.00005  -0.00004   2.11875
   R46        2.65617   0.00002   0.00006   0.00000   0.00006   2.65623
   R47        2.65698   0.00000  -0.00001  -0.00003  -0.00004   2.65693
   R48        2.11347   0.00000  -0.00002   0.00001  -0.00001   2.11346
   R49        2.11015  -0.00001   0.00000  -0.00001  -0.00001   2.11013
   R50        2.11068   0.00001   0.00003   0.00000   0.00003   2.11071
   R51        2.11000  -0.00001  -0.00001  -0.00001  -0.00002   2.10999
   R52        2.11026  -0.00001  -0.00001  -0.00002  -0.00002   2.11023
   R53        2.11047   0.00000   0.00000  -0.00001  -0.00001   2.11046
   R54        2.87861   0.00001   0.00004  -0.00004   0.00000   2.87861
   R55        2.11319  -0.00001  -0.00002  -0.00003  -0.00005   2.11314
   R56        2.11089   0.00002   0.00004   0.00002   0.00006   2.11094
   R57        2.11593   0.00001   0.00002  -0.00001   0.00002   2.11595
   R58        2.11700  -0.00001   0.00000  -0.00003  -0.00003   2.11697
   R59        2.11687  -0.00001   0.00000  -0.00003  -0.00004   2.11683
   R60        2.11751   0.00001   0.00002   0.00000   0.00003   2.11754
   R61        2.63298   0.00000   0.00001  -0.00002  -0.00001   2.63297
   R62        2.08006   0.00000  -0.00002   0.00000  -0.00002   2.08004
   R63        2.63507   0.00000   0.00000  -0.00002  -0.00001   2.63505
   R64        2.07872   0.00000   0.00001   0.00000   0.00001   2.07873
   R65        2.60895  -0.00003   0.00000  -0.00008  -0.00008   2.60888
   R66        2.08938   0.00000   0.00001  -0.00001   0.00000   2.08937
   R67        2.61291  -0.00001   0.00002  -0.00004  -0.00002   2.61289
   R68        2.09881   0.00002   0.00001   0.00002   0.00003   2.09884
   R69        2.63663   0.00000   0.00000  -0.00001  -0.00001   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63483   0.00000   0.00001  -0.00001   0.00000   2.63483
   R72        2.07856   0.00000   0.00000  -0.00001   0.00000   2.07856
   R73        2.68966   0.00001   0.00004  -0.00003   0.00001   2.68967
   R74        2.07852   0.00000   0.00001  -0.00001   0.00000   2.07852
   R75        2.68577  -0.00002   0.00004  -0.00011  -0.00007   2.68570
   R76        2.08025   0.00000   0.00000  -0.00001  -0.00001   2.08024
   R77        2.07818   0.00000   0.00001  -0.00001   0.00000   2.07818
    A1        2.00273  -0.00001  -0.00005  -0.00005  -0.00010   2.00263
    A2        1.90723  -0.00002   0.00002   0.00000   0.00001   1.90725
    A3        1.91284   0.00000   0.00002  -0.00008  -0.00006   1.91278
    A4        1.90041   0.00001  -0.00009   0.00011   0.00002   1.90042
    A5        1.91407  -0.00003   0.00010  -0.00009   0.00002   1.91409
    A6        1.81736   0.00004   0.00001   0.00013   0.00014   1.81749
    A7        1.80973   0.00007   0.00016   0.00025   0.00041   1.81014
    A8        1.74668  -0.00001  -0.00031   0.00013  -0.00018   1.74651
    A9        1.93927  -0.00001   0.00013  -0.00005   0.00008   1.93935
   A10        1.81745   0.00003   0.00075  -0.00004   0.00071   1.81816
   A11        2.01062  -0.00008  -0.00050  -0.00031  -0.00082   2.00981
   A12        2.10176   0.00002  -0.00016   0.00011  -0.00005   2.10171
   A13        2.06777   0.00009  -0.00010  -0.00002  -0.00011   2.06766
   A14        2.04091   0.00000   0.00005   0.00005   0.00010   2.04101
   A15        1.93295   0.00000   0.00000  -0.00007  -0.00007   1.93288
   A16        2.03803   0.00001  -0.00014   0.00008  -0.00005   2.03798
   A17        2.04923   0.00001  -0.00006   0.00010   0.00003   2.04926
   A18        2.21309  -0.00002   0.00009  -0.00006   0.00003   2.21313
   A19        2.05279   0.00006  -0.00008   0.00012   0.00004   2.05284
   A20        2.01399  -0.00004  -0.00006  -0.00012  -0.00018   2.01381
   A21        2.10032  -0.00003  -0.00017  -0.00020  -0.00036   2.09995
   A22        2.05734   0.00001   0.00005  -0.00034  -0.00028   2.05707
   A23        2.04816   0.00002   0.00007  -0.00033  -0.00025   2.04791
   A24        2.06870   0.00000   0.00008  -0.00007   0.00001   2.06871
   A25        2.07059   0.00000   0.00009  -0.00008   0.00001   2.07060
   A26        2.05243   0.00000   0.00007  -0.00004   0.00004   2.05247
   A27        1.89938  -0.00004  -0.00023  -0.00004  -0.00026   1.89912
   A28        1.94790   0.00002   0.00015  -0.00009   0.00007   1.94796
   A29        1.90783   0.00003   0.00013   0.00020   0.00034   1.90816
   A30        1.92512   0.00001   0.00005  -0.00003   0.00002   1.92514
   A31        1.87158   0.00000   0.00011   0.00002   0.00014   1.87171
   A32        1.91037  -0.00003  -0.00023  -0.00007  -0.00029   1.91008
   A33        2.00421   0.00000  -0.00013   0.00012  -0.00002   2.00420
   A34        1.95076   0.00001   0.00004  -0.00006  -0.00002   1.95074
   A35        1.85663   0.00000   0.00002   0.00001   0.00003   1.85666
   A36        1.90157   0.00001   0.00004   0.00003   0.00007   1.90164
   A37        1.86623  -0.00001   0.00006  -0.00007  -0.00002   1.86621
   A38        1.87802   0.00000  -0.00001  -0.00004  -0.00005   1.87796
   A39        2.06631  -0.00002  -0.00026  -0.00001  -0.00027   2.06604
   A40        1.89439   0.00000   0.00002   0.00001   0.00003   1.89442
   A41        1.88687  -0.00001   0.00005  -0.00009  -0.00004   1.88683
   A42        1.88136   0.00001   0.00003   0.00012   0.00015   1.88152
   A43        1.84406   0.00002   0.00009   0.00002   0.00010   1.84416
   A44        1.88368   0.00000   0.00011  -0.00006   0.00004   1.88372
   A45        2.02162  -0.00001  -0.00008   0.00008   0.00000   2.02162
   A46        1.89170  -0.00001   0.00011  -0.00010   0.00001   1.89171
   A47        1.89532   0.00002  -0.00003   0.00011   0.00008   1.89540
   A48        1.89292   0.00002   0.00008  -0.00002   0.00006   1.89298
   A49        1.89202  -0.00002  -0.00005  -0.00001  -0.00006   1.89196
   A50        1.86425  -0.00001  -0.00003  -0.00007  -0.00010   1.86415
   A51        1.95471   0.00003   0.00013  -0.00003   0.00010   1.95482
   A52        1.92640   0.00000  -0.00001   0.00000  -0.00002   1.92639
   A53        1.87774  -0.00001  -0.00011  -0.00002  -0.00013   1.87761
   A54        1.92114  -0.00002  -0.00013  -0.00002  -0.00015   1.92099
   A55        1.90457   0.00000   0.00002   0.00000   0.00002   1.90459
   A56        1.87700   0.00001   0.00011   0.00007   0.00018   1.87718
   A57        1.93267   0.00002   0.00002   0.00002   0.00004   1.93271
   A58        1.90608  -0.00001  -0.00001  -0.00003  -0.00004   1.90604
   A59        1.90569  -0.00001   0.00001   0.00001   0.00002   1.90571
   A60        1.92574   0.00000  -0.00002  -0.00002  -0.00003   1.92571
   A61        1.89675   0.00000   0.00003   0.00003   0.00006   1.89681
   A62        1.89644   0.00000  -0.00003  -0.00002  -0.00006   1.89639
   A63        2.09594   0.00002   0.00001   0.00003   0.00004   2.09599
   A64        2.10375  -0.00001   0.00000  -0.00002  -0.00002   2.10373
   A65        2.08338  -0.00001  -0.00002  -0.00001  -0.00003   2.08335
   A66        1.86338  -0.00001  -0.00004  -0.00015  -0.00019   1.86319
   A67        1.91074   0.00001   0.00006   0.00004   0.00010   1.91084
   A68        1.92722  -0.00001  -0.00008  -0.00003  -0.00010   1.92712
   A69        1.84312   0.00000  -0.00001  -0.00002  -0.00003   1.84310
   A70        1.96202   0.00001   0.00005   0.00006   0.00011   1.96214
   A71        1.95333   0.00000   0.00001   0.00009   0.00010   1.95343
   A72        2.09619  -0.00002  -0.00011  -0.00006  -0.00017   2.09602
   A73        2.13012   0.00003   0.00015   0.00006   0.00021   2.13032
   A74        2.05384  -0.00001  -0.00004  -0.00001  -0.00004   2.05380
   A75        1.92918   0.00001   0.00005   0.00001   0.00005   1.92924
   A76        1.92241  -0.00001  -0.00003   0.00000  -0.00004   1.92238
   A77        1.93346   0.00001  -0.00001   0.00001   0.00000   1.93346
   A78        1.88893   0.00000   0.00003   0.00003   0.00005   1.88898
   A79        1.89609  -0.00001  -0.00006  -0.00003  -0.00010   1.89599
   A80        1.89269   0.00000   0.00003   0.00000   0.00002   1.89272
   A81        1.93234   0.00000   0.00000  -0.00001  -0.00001   1.93232
   A82        1.91905   0.00000   0.00000  -0.00001  -0.00002   1.91903
   A83        1.93185  -0.00001  -0.00002  -0.00003  -0.00005   1.93181
   A84        1.89350   0.00000   0.00002   0.00001   0.00002   1.89353
   A85        1.89419   0.00001   0.00000   0.00002   0.00002   1.89421
   A86        1.89192   0.00001   0.00001   0.00003   0.00004   1.89196
   A87        1.84130   0.00000  -0.00001  -0.00003  -0.00004   1.84126
   A88        1.93264   0.00000   0.00008   0.00005   0.00014   1.93277
   A89        1.92059   0.00000  -0.00005  -0.00010  -0.00014   1.92045
   A90        1.94002   0.00001   0.00004   0.00009   0.00013   1.94015
   A91        1.94058   0.00000  -0.00003  -0.00001  -0.00004   1.94054
   A92        1.88902   0.00000  -0.00003  -0.00001  -0.00004   1.88898
   A93        2.08441  -0.00001  -0.00002  -0.00001  -0.00003   2.08437
   A94        1.95559   0.00003   0.00011   0.00005   0.00016   1.95575
   A95        2.24235  -0.00001  -0.00010  -0.00004  -0.00014   2.24221
   A96        1.89560   0.00000  -0.00001   0.00002   0.00001   1.89561
   A97        1.86261   0.00000   0.00001  -0.00007  -0.00006   1.86255
   A98        1.88045   0.00000   0.00002   0.00001   0.00003   1.88048
   A99        1.94884   0.00000  -0.00001  -0.00001  -0.00002   1.94882
   A100       1.94727   0.00000   0.00004   0.00004   0.00009   1.94736
   A101       1.92552   0.00000  -0.00005   0.00000  -0.00005   1.92547
   A102       1.90412   0.00000  -0.00004  -0.00002  -0.00007   1.90405
   A103       1.85586   0.00000   0.00000  -0.00006  -0.00005   1.85581
   A104       1.87071   0.00001   0.00005   0.00003   0.00009   1.87080
   A105       1.96143   0.00001   0.00004   0.00008   0.00012   1.96155
   A106       1.95258  -0.00001  -0.00004  -0.00006  -0.00010   1.95248
   A107       1.91434   0.00000  -0.00001   0.00003   0.00001   1.91435
   A108       2.09883   0.00001   0.00000   0.00001   0.00002   2.09884
   A109       2.09050   0.00000   0.00001  -0.00001  -0.00001   2.09050
   A110       2.09386   0.00000  -0.00001   0.00000  -0.00001   2.09384
   A111       2.09884   0.00001   0.00001   0.00001   0.00002   2.09886
   A112       2.09402   0.00000  -0.00001   0.00002   0.00001   2.09403
   A113       2.09032  -0.00001  -0.00001  -0.00002  -0.00003   2.09030
   A114       2.13033   0.00000   0.00002  -0.00001   0.00001   2.13034
   A115       2.07199   0.00000   0.00001   0.00000   0.00000   2.07199
   A116       2.08063   0.00000  -0.00003   0.00002  -0.00001   2.08062
   A117       2.12308   0.00001   0.00002   0.00000   0.00003   2.12311
   A118       2.08909  -0.00001  -0.00004  -0.00001  -0.00005   2.08904
   A119       2.07098   0.00000   0.00001   0.00001   0.00003   2.07100
   A120       2.09675   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09155   0.00000   0.00000   0.00001   0.00001   2.09156
   A122       2.09488   0.00000   0.00000  -0.00001  -0.00001   2.09487
   A123       2.09691   0.00000  -0.00001   0.00000   0.00000   2.09690
   A124       2.09133   0.00000   0.00001  -0.00002  -0.00001   2.09133
   A125       2.09494   0.00000  -0.00001   0.00002   0.00001   2.09495
   A126       2.09604   0.00000   0.00002  -0.00001   0.00001   2.09605
   A127       2.09104   0.00001  -0.00001   0.00005   0.00004   2.09108
   A128       2.09609  -0.00001  -0.00001  -0.00004  -0.00005   2.09604
   A129       2.10215   0.00000   0.00002  -0.00001   0.00001   2.10217
   A130       2.08257   0.00000   0.00000   0.00000   0.00000   2.08258
   A131       2.09846   0.00000  -0.00002   0.00001  -0.00001   2.09844
   A132       2.09167   0.00000   0.00000  -0.00001  -0.00001   2.09165
   A133       2.09550   0.00000   0.00001  -0.00001   0.00001   2.09550
   A134       2.09602   0.00000  -0.00001   0.00002   0.00001   2.09603
   A135       2.11008   0.00000   0.00003  -0.00004  -0.00001   2.11007
   A136       2.11157   0.00001   0.00002   0.00001   0.00003   2.11160
   A137       2.06083   0.00000  -0.00004   0.00003  -0.00001   2.06081
    D1        2.41621   0.00000  -0.00080  -0.00050  -0.00131   2.41490
    D2       -0.63364   0.00001  -0.00018   0.00028   0.00010  -0.63354
    D3       -1.66715  -0.00001  -0.00092  -0.00049  -0.00141  -1.66856
    D4        1.56619   0.00000  -0.00030   0.00029   0.00000   1.56619
    D5        0.37367  -0.00002  -0.00084  -0.00047  -0.00131   0.37236
    D6       -2.67617  -0.00001  -0.00022   0.00031   0.00010  -2.67608
    D7       -0.58630  -0.00001   0.00007  -0.00004   0.00004  -0.58627
    D8        2.46969  -0.00001   0.00010  -0.00017  -0.00007   2.46962
    D9       -2.79955   0.00002   0.00005   0.00015   0.00020  -2.79935
   D10        0.25645   0.00001   0.00008   0.00002   0.00009   0.25654
   D11        1.45233  -0.00001   0.00011  -0.00001   0.00010   1.45243
   D12       -1.77486  -0.00001   0.00013  -0.00014  -0.00001  -1.77487
   D13        2.12454  -0.00003  -0.00091  -0.00078  -0.00169   2.12285
   D14       -2.28470   0.00002  -0.00017  -0.00072  -0.00088  -2.28558
   D15       -0.04525   0.00002  -0.00048  -0.00053  -0.00101  -0.04626
   D16       -1.56574   0.00000  -0.00229  -0.00086  -0.00315  -1.56889
   D17        2.89702  -0.00003  -0.00225  -0.00107  -0.00332   2.89370
   D18        0.55701  -0.00001  -0.00230  -0.00093  -0.00324   0.55377
   D19        0.06480  -0.00004   0.00113   0.00181   0.00294   0.06774
   D20        1.93256   0.00005   0.00140   0.00211   0.00350   1.93607
   D21       -2.06296  -0.00002   0.00129   0.00171   0.00300  -2.05996
   D22        1.92033  -0.00002   0.00080   0.00065   0.00145   1.92178
   D23       -2.23428  -0.00001   0.00081   0.00053   0.00135  -2.23294
   D24       -0.11851  -0.00001   0.00072   0.00053   0.00125  -0.11726
   D25        2.54843   0.00001   0.00086   0.00135   0.00221   2.55064
   D26       -1.74753   0.00001   0.00086   0.00126   0.00213  -1.74540
   D27        0.41063   0.00001   0.00087   0.00139   0.00226   0.41288
   D28       -0.13802   0.00000   0.00004  -0.00058  -0.00054  -0.13856
   D29        2.96336   0.00001  -0.00016  -0.00071  -0.00087   2.96249
   D30        0.10338   0.00001   0.00005   0.00027   0.00032   0.10370
   D31        2.20682   0.00001   0.00003   0.00024   0.00027   2.20709
   D32       -2.00847   0.00000  -0.00001   0.00020   0.00019  -2.00827
   D33       -0.12360   0.00000  -0.00057  -0.00104  -0.00161  -0.12522
   D34       -2.24285  -0.00001  -0.00060  -0.00108  -0.00169  -2.24454
   D35        1.99378  -0.00001  -0.00062  -0.00110  -0.00172   1.99206
   D36        1.14637   0.00001   0.00017   0.00034   0.00051   1.14688
   D37       -2.98644   0.00001   0.00003   0.00051   0.00054  -2.98590
   D38       -0.94747   0.00000   0.00019   0.00039   0.00059  -0.94688
   D39       -2.08521   0.00001  -0.00044  -0.00042  -0.00086  -2.08607
   D40        0.06516   0.00001  -0.00058  -0.00025  -0.00083   0.06433
   D41        2.10413   0.00000  -0.00042  -0.00037  -0.00078   2.10335
   D42       -1.89214  -0.00002  -0.00060  -0.00068  -0.00128  -1.89342
   D43        0.23908   0.00000  -0.00047  -0.00072  -0.00119   0.23788
   D44        2.25817   0.00000  -0.00046  -0.00080  -0.00126   2.25690
   D45        1.33075  -0.00001  -0.00006   0.00002  -0.00004   1.33071
   D46       -2.82122   0.00001   0.00008  -0.00003   0.00005  -2.82117
   D47       -0.80213   0.00001   0.00008  -0.00011  -0.00003  -0.80215
   D48       -1.39416   0.00003  -0.00034   0.00073   0.00040  -1.39376
   D49        2.71152   0.00001  -0.00031   0.00064   0.00033   2.71185
   D50        0.66636   0.00001  -0.00033   0.00072   0.00039   0.66675
   D51        1.32433   0.00001  -0.00038  -0.00160  -0.00198   1.32235
   D52       -0.85318   0.00000  -0.00035  -0.00169  -0.00205  -0.85522
   D53       -2.89834   0.00000  -0.00037  -0.00161  -0.00199  -2.90032
   D54        2.93193  -0.00001  -0.00031  -0.00096  -0.00127   2.93065
   D55       -0.25440   0.00000  -0.00052  -0.00111  -0.00163  -0.25604
   D56        0.21128   0.00001  -0.00027   0.00136   0.00110   0.21238
   D57       -2.97505   0.00001  -0.00048   0.00122   0.00074  -2.97432
   D58        2.94035   0.00000   0.00020  -0.00023  -0.00003   2.94032
   D59       -0.24246   0.00000   0.00022  -0.00021   0.00001  -0.24245
   D60        0.25539   0.00000  -0.00039   0.00022  -0.00017   0.25522
   D61       -2.92741   0.00000  -0.00037   0.00024  -0.00014  -2.92755
   D62        0.99724  -0.00002  -0.00028  -0.00089  -0.00116   0.99607
   D63       -3.08284  -0.00001  -0.00029  -0.00085  -0.00114  -3.08399
   D64       -1.05786  -0.00001  -0.00026  -0.00092  -0.00118  -1.05904
   D65       -1.14511  -0.00003  -0.00035  -0.00074  -0.00109  -1.14620
   D66        1.05800  -0.00001  -0.00037  -0.00070  -0.00107   1.05693
   D67        3.08298  -0.00001  -0.00033  -0.00077  -0.00110   3.08187
   D68        3.05909   0.00000  -0.00017  -0.00065  -0.00083   3.05826
   D69       -1.02099   0.00001  -0.00019  -0.00061  -0.00081  -1.02180
   D70        1.00399   0.00001  -0.00016  -0.00069  -0.00084   1.00315
   D71        0.89250   0.00003   0.00079   0.00011   0.00090   0.89340
   D72       -1.26435   0.00003   0.00093  -0.00001   0.00092  -1.26343
   D73        3.00832   0.00002   0.00075   0.00000   0.00075   3.00907
   D74        3.00617   0.00000   0.00065  -0.00002   0.00063   3.00680
   D75        0.84932   0.00000   0.00078  -0.00013   0.00065   0.84997
   D76       -1.16119  -0.00001   0.00061  -0.00013   0.00048  -1.16071
   D77       -1.22179   0.00000   0.00068  -0.00005   0.00063  -1.22116
   D78        2.90455   0.00000   0.00082  -0.00016   0.00065   2.90520
   D79        0.89403  -0.00001   0.00064  -0.00016   0.00048   0.89452
   D80       -1.22016   0.00001   0.00026  -0.00024   0.00001  -1.22014
   D81        0.92691   0.00000   0.00016  -0.00028  -0.00012   0.92680
   D82        2.97014   0.00000   0.00023  -0.00021   0.00002   2.97015
   D83        2.82948   0.00000   0.00037  -0.00038   0.00000   2.82947
   D84       -1.30664  -0.00001   0.00028  -0.00042  -0.00014  -1.30678
   D85        0.73658  -0.00001   0.00035  -0.00035   0.00000   0.73658
   D86        0.81207   0.00000   0.00029  -0.00029   0.00001   0.81208
   D87        2.95914   0.00000   0.00020  -0.00033  -0.00013   2.95902
   D88       -1.28082   0.00000   0.00027  -0.00026   0.00001  -1.28081
   D89        1.46883   0.00000   0.00061  -0.00033   0.00028   1.46911
   D90       -2.69036   0.00000   0.00060  -0.00036   0.00025  -2.69011
   D91       -0.61894  -0.00001   0.00056  -0.00039   0.00017  -0.61877
   D92       -0.66174   0.00000   0.00046  -0.00024   0.00022  -0.66152
   D93        1.46225   0.00000   0.00045  -0.00027   0.00019   1.46244
   D94       -2.74952  -0.00001   0.00041  -0.00030   0.00011  -2.74941
   D95       -2.67973   0.00000   0.00048  -0.00014   0.00034  -2.67939
   D96       -0.55573   0.00000   0.00047  -0.00017   0.00031  -0.55543
   D97        1.51568   0.00000   0.00043  -0.00020   0.00023   1.51591
   D98       -1.22264   0.00000  -0.00055  -0.00004  -0.00058  -1.22322
   D99        1.93557   0.00000  -0.00054  -0.00007  -0.00060   1.93497
   D100       2.91050   0.00000  -0.00053   0.00000  -0.00053   2.90997
   D101      -0.21447   0.00000  -0.00051  -0.00003  -0.00055  -0.21502
   D102       0.85450   0.00000  -0.00059  -0.00008  -0.00067   0.85383
   D103      -2.27048   0.00000  -0.00058  -0.00011  -0.00069  -2.27117
   D104      -0.98760   0.00000   0.00013  -0.00005   0.00008  -0.98753
   D105      -3.07416  -0.00001   0.00008  -0.00008   0.00000  -3.07416
   D106       1.11505  -0.00001   0.00007  -0.00008  -0.00001   1.11505
   D107      -3.10000   0.00000   0.00013  -0.00002   0.00012  -3.09989
   D108       1.09662   0.00000   0.00009  -0.00005   0.00004   1.09666
   D109      -0.99735   0.00000   0.00008  -0.00005   0.00003  -0.99731
   D110       1.10553   0.00000   0.00017   0.00000   0.00017   1.10570
   D111      -0.98103   0.00000   0.00012  -0.00003   0.00009  -0.98094
   D112      -3.07500   0.00000   0.00012  -0.00003   0.00008  -3.07492
   D113       1.10208  -0.00001   0.00027   0.00008   0.00035   1.10243
   D114      -3.08902  -0.00001   0.00029   0.00007   0.00036  -3.08866
   D115      -0.99922  -0.00001   0.00029   0.00008   0.00037  -0.99885
   D116      -3.05293   0.00000   0.00029   0.00007   0.00036  -3.05257
   D117      -0.96085   0.00000   0.00030   0.00006   0.00037  -0.96048
   D118       1.12896   0.00000   0.00030   0.00007   0.00038   1.12934
   D119      -0.97509   0.00000   0.00029   0.00009   0.00038  -0.97471
   D120       1.11699   0.00000   0.00030   0.00008   0.00039   1.11738
   D121      -3.07639   0.00000   0.00031   0.00009   0.00040  -3.07599
   D122      -3.12809   0.00000   0.00000  -0.00004  -0.00004  -3.12813
   D123       0.01474   0.00000  -0.00002  -0.00004  -0.00005   0.01468
   D124      -0.00293   0.00000  -0.00001  -0.00001  -0.00002  -0.00295
   D125       3.13990   0.00000  -0.00003  -0.00001  -0.00003   3.13987
   D126       3.12711   0.00000   0.00000   0.00003   0.00003   3.12714
   D127      -0.01603   0.00000   0.00001   0.00003   0.00004  -0.01600
   D128       0.00201   0.00000   0.00002  -0.00001   0.00001   0.00202
   D129      -3.14112   0.00000   0.00002   0.00000   0.00001  -3.14111
   D130       2.00329   0.00000  -0.00075  -0.00118  -0.00193   2.00136
   D131      -0.09736   0.00000  -0.00083  -0.00130  -0.00213  -0.09949
   D132      -2.18506   0.00000  -0.00082  -0.00126  -0.00208  -2.18713
   D133      -0.02944   0.00000  -0.00079  -0.00115  -0.00194  -0.03139
   D134      -2.13009  -0.00001  -0.00088  -0.00127  -0.00215  -2.13224
   D135       2.06540   0.00000  -0.00086  -0.00123  -0.00209   2.06331
   D136      -2.16407   0.00000  -0.00084  -0.00128  -0.00212  -2.16618
   D137       2.01847  -0.00001  -0.00092  -0.00140  -0.00232   2.01615
   D138      -0.06922   0.00000  -0.00090  -0.00136  -0.00226  -0.07149
   D139      -2.04228   0.00000   0.00051   0.00075   0.00126  -2.04102
   D140       2.19171   0.00000   0.00051   0.00083   0.00134   2.19305
   D141       0.02790   0.00000   0.00055   0.00080   0.00135   0.02925
   D142      -0.04199   0.00000   0.00049   0.00058   0.00107  -0.04092
   D143      -2.09119   0.00000   0.00049   0.00066   0.00115  -2.09004
   D144       2.02818   0.00000   0.00053   0.00064   0.00116   2.02935
   D145       2.09820   0.00000   0.00056   0.00069   0.00125   2.09945
   D146       0.04900   0.00000   0.00056   0.00077   0.00133   0.05033
   D147      -2.11481   0.00000   0.00060   0.00075   0.00134  -2.11347
   D148       3.07178   0.00000  -0.00010  -0.00009  -0.00018   3.07159
   D149      -0.04620   0.00000  -0.00004  -0.00012  -0.00016  -0.04636
   D150       0.01211   0.00000  -0.00013   0.00004  -0.00010   0.01201
   D151      -3.10587   0.00000  -0.00008   0.00000  -0.00007  -3.10594
   D152      -3.06987   0.00000   0.00013   0.00011   0.00024  -3.06963
   D153       0.06225   0.00001   0.00027   0.00011   0.00038   0.06263
   D154      -0.01190   0.00000   0.00015  -0.00002   0.00013  -0.01177
   D155       3.12023   0.00000   0.00029  -0.00002   0.00027   3.12050
   D156       0.09176   0.00000   0.00085   0.00136   0.00222   0.09397
   D157       2.14554   0.00000   0.00086   0.00132   0.00218   2.14772
   D158      -1.97504   0.00000   0.00084   0.00137   0.00221  -1.97283
   D159       2.18755   0.00001   0.00096   0.00146   0.00242   2.18997
   D160      -2.04185   0.00000   0.00097   0.00142   0.00239  -2.03947
   D161       0.12075   0.00000   0.00095   0.00147   0.00242   0.12317
   D162      -1.98987   0.00000   0.00093   0.00150   0.00243  -1.98744
   D163       0.06391   0.00000   0.00094   0.00146   0.00239   0.06630
   D164       2.22651   0.00000   0.00092   0.00151   0.00243   2.22894
   D165       0.00185   0.00000   0.00001   0.00001   0.00002   0.00186
   D166      -3.13816   0.00000   0.00001   0.00004   0.00004  -3.13812
   D167      -3.14098   0.00000   0.00002   0.00001   0.00003  -3.14095
   D168       0.00219   0.00000   0.00002   0.00003   0.00006   0.00225
   D169      -0.00002   0.00000  -0.00001   0.00002   0.00000  -0.00002
   D170       3.13975   0.00000  -0.00002   0.00000  -0.00002   3.13973
   D171      -3.14007   0.00000  -0.00002   0.00001   0.00000  -3.14007
   D172      -0.00030   0.00000  -0.00002  -0.00001  -0.00003  -0.00033
   D173      -0.00153   0.00000  -0.00001   0.00000  -0.00002  -0.00154
   D174      -3.13740   0.00000   0.00001  -0.00004  -0.00003  -3.13743
   D175       3.11634   0.00000  -0.00007   0.00003  -0.00004   3.11630
   D176      -0.01953   0.00000  -0.00005  -0.00001  -0.00006  -0.01959
   D177       0.00116   0.00000  -0.00002  -0.00003  -0.00005   0.00111
   D178      -3.14072   0.00000   0.00010  -0.00010   0.00000  -3.14071
   D179      -3.13106   0.00000  -0.00016  -0.00003  -0.00019  -3.13125
   D180       0.01025   0.00000  -0.00004  -0.00010  -0.00014   0.01011
   D181       0.00017   0.00000   0.00000   0.00000   0.00000   0.00016
   D182      -3.14037   0.00000  -0.00001   0.00002   0.00001  -3.14036
   D183       3.14017   0.00000  -0.00001  -0.00003  -0.00003   3.14014
   D184      -0.00036   0.00000  -0.00001  -0.00001  -0.00002  -0.00038
   D185      -0.00108   0.00000   0.00001  -0.00001   0.00000  -0.00108
   D186       3.13946   0.00000   0.00001  -0.00003  -0.00002   3.13944
   D187      -3.14085   0.00000   0.00001   0.00001   0.00002  -3.14083
   D188      -0.00031   0.00000   0.00002  -0.00001   0.00001  -0.00030
   D189       3.09218   0.00000   0.00016  -0.00002   0.00014   3.09232
   D190      -0.00937   0.00000   0.00014  -0.00004   0.00010  -0.00927
   D191      -0.05515   0.00000   0.00014   0.00002   0.00015  -0.05500
   D192       3.12649   0.00000   0.00012   0.00000   0.00012   3.12660
   D193      -3.09196   0.00000  -0.00015   0.00004  -0.00011  -3.09206
   D194       0.00955   0.00000  -0.00013   0.00006  -0.00007   0.00949
   D195       0.04992   0.00000  -0.00027   0.00011  -0.00016   0.04977
   D196      -3.13175   0.00000  -0.00025   0.00013  -0.00012  -3.13187
         Item               Value     Threshold  Converged?
 Maximum Force            0.000134     0.000450     YES
 RMS     Force            0.000017     0.000300     YES
 Maximum Displacement     0.009024     0.001800     NO 
 RMS     Displacement     0.002396     0.001200     NO 
 Predicted change in Energy=-4.487806D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.283203   -1.778548   -0.561378
      2         15           0       -0.417107   -1.249224    2.561359
      3          8           0        0.128602   -0.989994    1.056103
      4          8           0        3.807442   -0.363610   -0.516966
      5          8           0        7.185457   -0.353305   -0.685402
      6          8           0       -4.065218   -2.499430   -1.490025
      7          8           0       -3.228011   -2.347026    0.734806
      8          8           0       -0.903256   -2.752211    2.529865
      9          8           0        0.951712   -1.302105    3.345839
     10          8           0        2.895937    0.080048    1.512993
     11          8           0       -1.438749   -0.275103    2.924584
     12          7           0       -1.750760   -1.627782   -1.142706
     13          7           0        1.839661    0.803427   -0.472886
     14          7           0       -5.433833    3.677207   -0.252005
     15          6           0       -0.453231    0.042476    0.301277
     16          6           0        0.590312    1.197051    0.136786
     17          6           0       -0.921408   -0.459612   -1.085371
     18          6           0       -1.202256   -2.742455   -1.886240
     19          6           0       -0.070867    2.365209   -0.618593
     20          6           0       -0.101373   -3.546554   -1.173728
     21          6           0        0.682604    3.636641   -0.448378
     22          6           0        4.983588   -0.846390    0.155224
     23          6           0       -3.835242   -0.215549   -0.463139
     24          6           0       -0.706325   -4.589448   -0.259322
     25          6           0        0.784441   -4.205724   -2.210480
     26          6           0        5.483352   -2.055563   -0.642624
     27          6           0        2.809544    0.171521    0.274332
     28          6           0        6.099036    0.204682    0.054418
     29          6           0        6.836450   -1.640473   -1.205876
     30          6           0        0.692144    4.286602    0.792330
     31          6           0        1.370455    4.204980   -1.525957
     32          6           0       -4.364444    0.417822   -1.600920
     33          6           0       -3.888423    0.481854    0.756535
     34          6           0        1.383428    5.485832    0.951310
     35          6           0        2.060540    5.405825   -1.364287
     36          6           0       -4.908731    1.685431   -1.547418
     37          6           0       -4.427194    1.752319    0.842845
     38          6           0        2.068810    6.047456   -0.126427
     39          6           0       -4.948826    2.393412   -0.313333
     40          1           0       -1.338538    0.467865    0.867112
     41          1           0        0.844882    1.563463    1.180261
     42          1           0       -0.003669   -0.640351   -1.714334
     43          1           0       -1.494911    0.402169   -1.544978
     44          1           0       -2.047401   -3.446802   -2.148447
     45          1           0       -0.785673   -2.354562   -2.861996
     46          1           0       -0.169739    2.119176   -1.709480
     47          1           0       -1.108031    2.493507   -0.204615
     48          1           0        0.528276   -2.845101   -0.554786
     49          1           0        1.849970    0.652677   -1.455836
     50          1           0        4.747011   -1.104912    1.220250
     51          1           0       -1.395024   -4.110626    0.480427
     52          1           0        0.098402   -5.119545    0.304847
     53          1           0       -1.282676   -5.344860   -0.846453
     54          1           0        1.306218   -3.437329   -2.830172
     55          1           0        1.555217   -4.837599   -1.706862
     56          1           0        0.181359   -4.857877   -2.887418
     57          1           0        4.766933   -2.313089   -1.461678
     58          1           0        5.580581   -2.943213    0.028537
     59          1           0        6.502380    0.477263    1.062765
     60          1           0        5.752782    1.122189   -0.487109
     61          1           0        7.658125   -2.337452   -0.899498
     62          1           0        6.814066   -1.551142   -2.322640
     63          1           0        0.151868    3.846288    1.644264
     64          1           0        1.369258    3.703343   -2.504933
     65          1           0       -4.362651   -0.128499   -2.562164
     66          1           0       -3.498230    0.004824    1.680522
     67          1           0        1.389074    5.988780    1.929641
     68          1           0        2.600405    5.845439   -2.215826
     69          1           0       -5.316178    2.144514   -2.460116
     70          1           0       -4.448662    2.263726    1.817422
     71          1           0        2.615014    6.993449    0.000679
     72          1           0       -1.821002   -2.906342    2.279746
     73          1           0        1.754649   -1.126781    2.847231
     74          1           0       -5.608455    4.074864    0.638099
     75          1           0       -5.952872    4.025517   -1.019772
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991713      0.0669550      0.0491824
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.9605593124 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692684304543     A.U. after   10 cycles
             Convg  =    0.7299D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000021305   -0.000050949   -0.000036816
      2       15          -0.000073131    0.000052978    0.000006793
      3        8           0.000006683   -0.000051731   -0.000029968
      4        8           0.000031702    0.000006223    0.000019533
      5        8          -0.000026103    0.000016285    0.000015738
      6        8           0.000009377    0.000017810   -0.000020641
      7        8          -0.000003607    0.000016198    0.000031707
      8        8          -0.000004335   -0.000007596    0.000022084
      9        8           0.000017930   -0.000002218   -0.000020861
     10        8          -0.000004945    0.000015003   -0.000022174
     11        8           0.000030586   -0.000008653   -0.000009851
     12        7           0.000066750    0.000066304   -0.000005404
     13        7          -0.000038014   -0.000013577    0.000019549
     14        7           0.000013200   -0.000024419    0.000006843
     15        6          -0.000024354    0.000019031    0.000051024
     16        6           0.000017703   -0.000002339   -0.000001667
     17        6           0.000014507   -0.000032082   -0.000018635
     18        6          -0.000010641   -0.000005168    0.000006354
     19        6          -0.000004977    0.000004833   -0.000011715
     20        6          -0.000006539    0.000001833    0.000009358
     21        6           0.000004765   -0.000001257    0.000014881
     22        6          -0.000001220   -0.000014066    0.000042103
     23        6          -0.000016061    0.000007673    0.000006769
     24        6          -0.000004876    0.000001479   -0.000000122
     25        6          -0.000001649    0.000000673   -0.000012793
     26        6           0.000008373    0.000002531   -0.000022517
     27        6          -0.000039675    0.000010569   -0.000011548
     28        6           0.000001712   -0.000023393    0.000009164
     29        6          -0.000000821    0.000010061   -0.000020501
     30        6          -0.000007018   -0.000006184   -0.000001365
     31        6          -0.000005145   -0.000005739   -0.000010039
     32        6           0.000010546   -0.000010569   -0.000010244
     33        6           0.000002628    0.000003499    0.000003751
     34        6           0.000000088   -0.000000099    0.000005562
     35        6          -0.000002398   -0.000001178   -0.000005247
     36        6           0.000007701    0.000014705   -0.000029474
     37        6          -0.000001504   -0.000006525    0.000003845
     38        6          -0.000005813   -0.000006573    0.000000038
     39        6          -0.000010288    0.000005892    0.000018650
     40        1          -0.000019374    0.000016265   -0.000000622
     41        1           0.000005998    0.000007137   -0.000003360
     42        1          -0.000008107   -0.000003629    0.000001407
     43        1          -0.000003598   -0.000000770   -0.000010981
     44        1           0.000006639   -0.000001812   -0.000006311
     45        1          -0.000004994    0.000006085   -0.000000370
     46        1           0.000008264   -0.000003545   -0.000009837
     47        1           0.000014538   -0.000004952    0.000004468
     48        1           0.000009138   -0.000008641   -0.000005676
     49        1           0.000013541   -0.000000881   -0.000014320
     50        1           0.000019750   -0.000016537   -0.000012359
     51        1          -0.000000633   -0.000003169    0.000009781
     52        1           0.000004261    0.000001785   -0.000002339
     53        1           0.000003564    0.000002624    0.000002953
     54        1          -0.000000037    0.000001021    0.000000661
     55        1          -0.000000469   -0.000003319   -0.000000251
     56        1           0.000000423   -0.000000550    0.000002555
     57        1           0.000001100    0.000006043    0.000001535
     58        1           0.000000028    0.000005586    0.000004841
     59        1          -0.000004255   -0.000005454    0.000004173
     60        1           0.000007748    0.000000049    0.000001353
     61        1          -0.000001986   -0.000000886   -0.000005149
     62        1           0.000009613   -0.000001841   -0.000004371
     63        1           0.000003123    0.000001765    0.000004203
     64        1          -0.000000829   -0.000001374   -0.000002209
     65        1          -0.000001075    0.000003227    0.000000098
     66        1          -0.000003907    0.000010686    0.000008214
     67        1          -0.000001407   -0.000000771    0.000000269
     68        1           0.000001365    0.000000354   -0.000001047
     69        1           0.000001489   -0.000005334    0.000001485
     70        1           0.000001004    0.000001629    0.000003852
     71        1           0.000000439    0.000001002    0.000001173
     72        1          -0.000001930   -0.000002616    0.000015966
     73        1           0.000015124    0.000013476    0.000017557
     74        1          -0.000003830   -0.000005362    0.000003517
     75        1          -0.000000549   -0.000006558   -0.000003025
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000073131 RMS     0.000015701

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000088415 RMS     0.000012593
 Search for a local minimum.
 Step number  49 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
 DE= -5.49D-07 DEPred=-4.49D-07 R= 1.22D+00
 Trust test= 1.22D+00 RLast= 1.59D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00091   0.00131   0.00233   0.00268   0.00295
     Eigenvalues ---    0.00360   0.00395   0.00419   0.00518   0.00679
     Eigenvalues ---    0.00831   0.00856   0.00929   0.01049   0.01310
     Eigenvalues ---    0.01422   0.01479   0.01553   0.01564   0.01684
     Eigenvalues ---    0.01940   0.01960   0.02001   0.02108   0.02143
     Eigenvalues ---    0.02152   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02160
     Eigenvalues ---    0.02161   0.02167   0.02194   0.02286   0.02428
     Eigenvalues ---    0.02678   0.02969   0.03486   0.03601   0.03986
     Eigenvalues ---    0.04150   0.04192   0.04427   0.04635   0.04774
     Eigenvalues ---    0.04868   0.05041   0.05105   0.05184   0.05312
     Eigenvalues ---    0.05395   0.05436   0.05575   0.05590   0.05615
     Eigenvalues ---    0.05649   0.05677   0.05728   0.05761   0.05892
     Eigenvalues ---    0.05986   0.06270   0.06550   0.06633   0.06802
     Eigenvalues ---    0.07271   0.07481   0.08518   0.08763   0.09323
     Eigenvalues ---    0.09974   0.10324   0.10642   0.11007   0.11215
     Eigenvalues ---    0.11549   0.11643   0.11848   0.11881   0.12705
     Eigenvalues ---    0.12914   0.13486   0.13819   0.14091   0.15117
     Eigenvalues ---    0.15326   0.15590   0.15931   0.15969   0.15985
     Eigenvalues ---    0.15992   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16007   0.16019   0.16027
     Eigenvalues ---    0.16050   0.16061   0.16114   0.16139   0.16367
     Eigenvalues ---    0.16400   0.16983   0.17938   0.18013   0.19065
     Eigenvalues ---    0.20399   0.20637   0.20700   0.21295   0.21999
     Eigenvalues ---    0.22002   0.22014   0.22141   0.22184   0.22663
     Eigenvalues ---    0.22932   0.23379   0.23575   0.23793   0.24317
     Eigenvalues ---    0.24876   0.24961   0.25010   0.25162   0.25637
     Eigenvalues ---    0.26388   0.27358   0.29067   0.29245   0.29610
     Eigenvalues ---    0.29671   0.30905   0.31133   0.31542   0.31787
     Eigenvalues ---    0.32263   0.33332   0.33746   0.33902   0.33987
     Eigenvalues ---    0.34066   0.34070   0.34134   0.34166   0.34201
     Eigenvalues ---    0.34218   0.34224   0.34235   0.34257   0.34278
     Eigenvalues ---    0.34335   0.34374   0.34388   0.34414   0.34535
     Eigenvalues ---    0.34690   0.34765   0.34942   0.35082   0.35161
     Eigenvalues ---    0.35178   0.35193   0.35233   0.35254   0.35265
     Eigenvalues ---    0.35272   0.35278   0.35773   0.35929   0.37026
     Eigenvalues ---    0.38050   0.38658   0.39224   0.42016   0.42097
     Eigenvalues ---    0.42355   0.42769   0.43617   0.43832   0.45464
     Eigenvalues ---    0.45702   0.45752   0.46030   0.46177   0.46355
     Eigenvalues ---    0.46408   0.46485   0.46523   0.46587   0.46668
     Eigenvalues ---    0.47098   0.48101   0.49029   0.49389   0.50232
     Eigenvalues ---    0.50732   0.51972   0.53522   0.55667   0.59520
     Eigenvalues ---    0.65938   0.73645   0.75762   0.81996   0.86274
     Eigenvalues ---    0.92786   0.96742   0.98082   2.024721000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    49   48   47   46   45
 RFO step:  Lambda=-1.07663567D-07.
 DIIS coeffs:      1.09650      0.14308     -0.28920     -0.08705      0.13668
 Iteration  1 RMS(Cart)=  0.00101837 RMS(Int)=  0.00000048
 Iteration  2 RMS(Cart)=  0.00000072 RMS(Int)=  0.00000018
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66820   0.00002   0.00003   0.00003   0.00006   2.66826
    R2        2.67669   0.00004   0.00004   0.00004   0.00007   2.67676
    R3        3.11034  -0.00002  -0.00003  -0.00003  -0.00006   3.11028
    R4        3.13795   0.00001  -0.00001   0.00001   0.00000   3.13795
    R5        3.06509   0.00004   0.00008   0.00001   0.00009   3.06518
    R6        2.98571  -0.00001  -0.00001  -0.00002  -0.00004   2.98567
    R7        2.98306  -0.00003  -0.00004  -0.00002  -0.00006   2.98300
    R8        2.75446   0.00002   0.00002   0.00001   0.00003   2.75450
    R9        2.65524   0.00000  -0.00002  -0.00001  -0.00003   2.65521
   R10        2.71768  -0.00002   0.00005   0.00001   0.00006   2.71774
   R11        2.61050  -0.00005  -0.00004  -0.00004  -0.00008   2.61043
   R12        2.69840   0.00002   0.00002   0.00003   0.00005   2.69845
   R13        2.70534   0.00002   0.00001   0.00003   0.00003   2.70538
   R14        1.82099   0.00000   0.00000   0.00001   0.00002   1.82100
   R15        1.81655  -0.00002  -0.00003   0.00000  -0.00003   1.81652
   R16        2.35277  -0.00002   0.00003  -0.00001   0.00002   2.35279
   R17        2.70946   0.00005   0.00003   0.00008   0.00011   2.70957
   R18        2.73599  -0.00001  -0.00002   0.00003   0.00001   2.73600
   R19        2.73032   0.00001   0.00001   0.00004   0.00005   2.73037
   R20        2.60365   0.00001   0.00000   0.00008   0.00008   2.60373
   R21        1.87933   0.00002  -0.00005   0.00006   0.00001   1.87933
   R22        2.59597   0.00004   0.00003   0.00001   0.00004   2.59600
   R23        1.87160   0.00001   0.00000   0.00000   0.00000   1.87160
   R24        1.87091   0.00001   0.00000   0.00000   0.00000   1.87091
   R25        2.95733   0.00001   0.00001   0.00002   0.00003   2.95736
   R26        2.92394   0.00006  -0.00002   0.00010   0.00009   2.92402
   R27        2.14206  -0.00002   0.00000  -0.00002  -0.00003   2.14204
   R28        2.91064   0.00003   0.00001  -0.00001   0.00001   2.91064
   R29        2.14457  -0.00001  -0.00002   0.00001  -0.00001   2.14456
   R30        2.13004   0.00000  -0.00005   0.00003  -0.00002   2.13001
   R31        2.14033   0.00000   0.00003  -0.00001   0.00002   2.14035
   R32        2.90686  -0.00001   0.00002  -0.00005  -0.00003   2.90683
   R33        2.13725   0.00001  -0.00002   0.00003   0.00000   2.13725
   R34        2.13472   0.00000   0.00002  -0.00001   0.00002   2.13474
   R35        2.81133   0.00002   0.00000   0.00004   0.00004   2.81137
   R36        2.12150   0.00001   0.00005  -0.00001   0.00004   2.12154
   R37        2.12419   0.00001   0.00002   0.00001   0.00003   2.12423
   R38        2.85951   0.00001  -0.00007   0.00008   0.00002   2.85952
   R39        2.86219   0.00001   0.00003   0.00001   0.00004   2.86223
   R40        2.13094  -0.00001   0.00000   0.00000  -0.00001   2.13093
   R41        2.64690   0.00001   0.00000   0.00001   0.00001   2.64691
   R42        2.64381   0.00002   0.00002   0.00001   0.00003   2.64384
   R43        2.89593   0.00003   0.00001   0.00005   0.00006   2.89598
   R44        2.90252   0.00001   0.00000   0.00002   0.00001   2.90254
   R45        2.11875  -0.00002  -0.00003  -0.00001  -0.00004   2.11871
   R46        2.65623   0.00002   0.00004   0.00001   0.00005   2.65628
   R47        2.65693   0.00001  -0.00001   0.00000   0.00000   2.65693
   R48        2.11346   0.00001  -0.00001   0.00002   0.00001   2.11347
   R49        2.11013   0.00000  -0.00001   0.00001   0.00000   2.11013
   R50        2.11071   0.00000   0.00001   0.00001   0.00002   2.11073
   R51        2.10999   0.00000  -0.00001   0.00000  -0.00001   2.10998
   R52        2.11023   0.00000  -0.00001   0.00000  -0.00001   2.11022
   R53        2.11046   0.00000   0.00000   0.00000   0.00000   2.11046
   R54        2.87861   0.00001   0.00000   0.00003   0.00003   2.87864
   R55        2.11314   0.00000  -0.00002   0.00000  -0.00001   2.11312
   R56        2.11094   0.00001   0.00003   0.00001   0.00004   2.11098
   R57        2.11595   0.00001   0.00001   0.00001   0.00002   2.11597
   R58        2.11697   0.00000  -0.00001   0.00000   0.00000   2.11696
   R59        2.11683   0.00000  -0.00001   0.00000  -0.00001   2.11682
   R60        2.11754   0.00001   0.00002   0.00001   0.00003   2.11757
   R61        2.63297   0.00001   0.00000   0.00001   0.00001   2.63297
   R62        2.08004   0.00001   0.00000   0.00001   0.00000   2.08005
   R63        2.63505   0.00000   0.00000   0.00001   0.00001   2.63506
   R64        2.07873   0.00000   0.00001   0.00000   0.00001   2.07874
   R65        2.60888   0.00001   0.00000  -0.00001  -0.00001   2.60887
   R66        2.08937   0.00000   0.00000   0.00000   0.00000   2.08937
   R67        2.61289   0.00002   0.00002   0.00001   0.00003   2.61292
   R68        2.09884   0.00001   0.00002   0.00001   0.00003   2.09887
   R69        2.63662   0.00001   0.00000   0.00001   0.00001   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07881
   R71        2.63483   0.00001   0.00000   0.00001   0.00001   2.63484
   R72        2.07856   0.00000   0.00000   0.00000   0.00000   2.07856
   R73        2.68967   0.00003   0.00005   0.00002   0.00007   2.68974
   R74        2.07852   0.00000   0.00001   0.00000   0.00001   2.07852
   R75        2.68570   0.00001   0.00001   0.00000   0.00001   2.68571
   R76        2.08024   0.00000   0.00000   0.00000   0.00000   2.08025
   R77        2.07818   0.00000   0.00000   0.00000   0.00000   2.07818
    A1        2.00263   0.00000  -0.00004   0.00003  -0.00001   2.00262
    A2        1.90725  -0.00003  -0.00001  -0.00004  -0.00005   1.90720
    A3        1.91278   0.00001   0.00003   0.00003   0.00006   1.91284
    A4        1.90042   0.00000   0.00001  -0.00007  -0.00006   1.90037
    A5        1.91409  -0.00002   0.00000  -0.00002  -0.00002   1.91407
    A6        1.81749   0.00003   0.00001   0.00007   0.00008   1.81757
    A7        1.81014   0.00007   0.00013   0.00022   0.00035   1.81048
    A8        1.74651   0.00001   0.00004  -0.00001   0.00003   1.74654
    A9        1.93935  -0.00004  -0.00001  -0.00009  -0.00009   1.93926
   A10        1.81816  -0.00003   0.00027  -0.00003   0.00024   1.81840
   A11        2.00981  -0.00003  -0.00034  -0.00020  -0.00054   2.00927
   A12        2.10171   0.00003  -0.00002   0.00015   0.00013   2.10184
   A13        2.06766   0.00001  -0.00018  -0.00001  -0.00019   2.06747
   A14        2.04101  -0.00009   0.00001  -0.00012  -0.00011   2.04091
   A15        1.93288   0.00001   0.00000  -0.00001  -0.00001   1.93286
   A16        2.03798  -0.00001  -0.00001  -0.00006  -0.00007   2.03791
   A17        2.04926   0.00001   0.00001   0.00003   0.00004   2.04931
   A18        2.21313  -0.00001  -0.00003  -0.00004  -0.00008   2.21305
   A19        2.05284   0.00000   0.00002   0.00003   0.00005   2.05289
   A20        2.01381   0.00000  -0.00003   0.00003   0.00000   2.01381
   A21        2.09995   0.00000  -0.00003  -0.00007  -0.00010   2.09985
   A22        2.05707  -0.00001  -0.00003  -0.00018  -0.00021   2.05686
   A23        2.04791   0.00000   0.00002  -0.00015  -0.00013   2.04778
   A24        2.06871   0.00000   0.00003   0.00002   0.00005   2.06876
   A25        2.07060   0.00000   0.00003   0.00002   0.00005   2.07066
   A26        2.05247   0.00000   0.00002   0.00001   0.00004   2.05250
   A27        1.89912  -0.00001  -0.00003  -0.00003  -0.00005   1.89907
   A28        1.94796   0.00001   0.00001   0.00002   0.00003   1.94800
   A29        1.90816   0.00000   0.00006  -0.00004   0.00002   1.90819
   A30        1.92514  -0.00001   0.00000   0.00004   0.00004   1.92518
   A31        1.87171  -0.00001   0.00007  -0.00007   0.00000   1.87172
   A32        1.91008   0.00001  -0.00011   0.00007  -0.00004   1.91004
   A33        2.00420   0.00000  -0.00002   0.00006   0.00004   2.00424
   A34        1.95074  -0.00001   0.00002  -0.00007  -0.00005   1.95069
   A35        1.85666   0.00000   0.00001  -0.00002  -0.00002   1.85664
   A36        1.90164   0.00001   0.00001   0.00005   0.00007   1.90171
   A37        1.86621  -0.00001  -0.00004  -0.00002  -0.00006   1.86615
   A38        1.87796   0.00000   0.00002  -0.00001   0.00001   1.87797
   A39        2.06604   0.00004  -0.00013   0.00001  -0.00013   2.06591
   A40        1.89442   0.00000   0.00009  -0.00001   0.00008   1.89450
   A41        1.88683  -0.00002   0.00002   0.00002   0.00004   1.88688
   A42        1.88152  -0.00003   0.00001  -0.00007  -0.00005   1.88146
   A43        1.84416   0.00001   0.00003   0.00006   0.00009   1.84426
   A44        1.88372   0.00000  -0.00001  -0.00002  -0.00003   1.88369
   A45        2.02162  -0.00001  -0.00002  -0.00002  -0.00005   2.02158
   A46        1.89171   0.00000  -0.00002   0.00008   0.00006   1.89176
   A47        1.89540   0.00001   0.00007  -0.00001   0.00006   1.89546
   A48        1.89298   0.00001   0.00003   0.00001   0.00004   1.89302
   A49        1.89196  -0.00001   0.00000  -0.00006  -0.00006   1.89190
   A50        1.86415   0.00000  -0.00006   0.00001  -0.00005   1.86410
   A51        1.95482   0.00000   0.00008  -0.00003   0.00005   1.95487
   A52        1.92639   0.00000   0.00001   0.00001   0.00002   1.92641
   A53        1.87761   0.00000  -0.00007   0.00004  -0.00004   1.87758
   A54        1.92099   0.00000  -0.00008   0.00002  -0.00006   1.92093
   A55        1.90459   0.00000   0.00000   0.00000   0.00000   1.90459
   A56        1.87718   0.00000   0.00005  -0.00003   0.00002   1.87720
   A57        1.93271   0.00000   0.00002   0.00002   0.00003   1.93274
   A58        1.90604  -0.00001   0.00001  -0.00005  -0.00004   1.90600
   A59        1.90571   0.00000   0.00001  -0.00007  -0.00007   1.90564
   A60        1.92571   0.00001  -0.00003   0.00006   0.00002   1.92573
   A61        1.89681   0.00000   0.00000   0.00005   0.00005   1.89686
   A62        1.89639   0.00000   0.00000   0.00000   0.00000   1.89639
   A63        2.09599   0.00001   0.00003   0.00001   0.00004   2.09602
   A64        2.10373   0.00000   0.00000   0.00000   0.00000   2.10373
   A65        2.08335  -0.00001  -0.00002  -0.00001  -0.00003   2.08332
   A66        1.86319   0.00000  -0.00004  -0.00004  -0.00008   1.86311
   A67        1.91084   0.00001   0.00002   0.00007   0.00009   1.91093
   A68        1.92712  -0.00001  -0.00005  -0.00011  -0.00016   1.92695
   A69        1.84310   0.00000   0.00000   0.00000   0.00000   1.84309
   A70        1.96214   0.00001   0.00004   0.00006   0.00010   1.96224
   A71        1.95343   0.00000   0.00002   0.00003   0.00005   1.95348
   A72        2.09602   0.00000  -0.00004  -0.00001  -0.00005   2.09597
   A73        2.13032   0.00000   0.00005   0.00000   0.00005   2.13038
   A74        2.05380   0.00000  -0.00001   0.00000  -0.00001   2.05379
   A75        1.92924   0.00000   0.00002   0.00001   0.00003   1.92927
   A76        1.92238   0.00000  -0.00003   0.00003   0.00000   1.92238
   A77        1.93346   0.00001  -0.00001   0.00003   0.00002   1.93348
   A78        1.88898   0.00000   0.00004  -0.00002   0.00002   1.88901
   A79        1.89599   0.00000  -0.00004  -0.00001  -0.00006   1.89594
   A80        1.89272   0.00000   0.00001  -0.00003  -0.00002   1.89270
   A81        1.93232   0.00000   0.00000   0.00000   0.00000   1.93232
   A82        1.91903   0.00000  -0.00001   0.00001   0.00000   1.91903
   A83        1.93181   0.00000  -0.00002  -0.00001  -0.00003   1.93178
   A84        1.89353   0.00000   0.00000   0.00000   0.00000   1.89353
   A85        1.89421   0.00000   0.00001   0.00000   0.00001   1.89422
   A86        1.89196   0.00000   0.00002   0.00000   0.00002   1.89198
   A87        1.84126   0.00000  -0.00001  -0.00002  -0.00002   1.84124
   A88        1.93277   0.00000   0.00003   0.00003   0.00006   1.93283
   A89        1.92045   0.00000  -0.00002  -0.00003  -0.00004   1.92040
   A90        1.94015   0.00000   0.00004   0.00002   0.00005   1.94021
   A91        1.94054   0.00000   0.00000   0.00000  -0.00001   1.94054
   A92        1.88898   0.00000  -0.00004   0.00000  -0.00005   1.88894
   A93        2.08437  -0.00003  -0.00003  -0.00005  -0.00008   2.08429
   A94        1.95575   0.00002   0.00005   0.00002   0.00007   1.95582
   A95        2.24221   0.00002  -0.00002   0.00003   0.00001   2.24222
   A96        1.89561  -0.00001  -0.00001  -0.00002  -0.00004   1.89558
   A97        1.86255   0.00000   0.00000  -0.00002  -0.00002   1.86254
   A98        1.88048   0.00001   0.00002   0.00004   0.00006   1.88054
   A99        1.94882   0.00000   0.00000   0.00002   0.00002   1.94884
   A100       1.94736   0.00000   0.00002  -0.00002   0.00000   1.94736
   A101       1.92547   0.00000  -0.00003   0.00000  -0.00003   1.92544
   A102       1.90405  -0.00001  -0.00002  -0.00005  -0.00006   1.90399
   A103       1.85581   0.00000   0.00000  -0.00003  -0.00003   1.85577
   A104       1.87080   0.00001   0.00003   0.00006   0.00009   1.87089
   A105       1.96155   0.00000   0.00003   0.00004   0.00006   1.96161
   A106       1.95248   0.00000  -0.00003  -0.00003  -0.00006   1.95243
   A107       1.91435   0.00000  -0.00001   0.00001   0.00000   1.91436
   A108       2.09884   0.00000   0.00001   0.00001   0.00002   2.09886
   A109       2.09050   0.00000  -0.00001  -0.00001  -0.00001   2.09049
   A110       2.09384   0.00000  -0.00001   0.00000  -0.00001   2.09384
   A111       2.09886   0.00000   0.00002   0.00000   0.00002   2.09888
   A112       2.09403   0.00000   0.00001   0.00000   0.00001   2.09404
   A113       2.09030   0.00000  -0.00002   0.00000  -0.00003   2.09027
   A114       2.13034   0.00000   0.00000   0.00000   0.00001   2.13034
   A115       2.07199   0.00000   0.00000  -0.00002  -0.00002   2.07197
   A116       2.08062   0.00000  -0.00001   0.00002   0.00001   2.08063
   A117       2.12311   0.00000   0.00001   0.00000   0.00001   2.12312
   A118       2.08904   0.00000  -0.00003   0.00000  -0.00003   2.08901
   A119       2.07100   0.00000   0.00003  -0.00001   0.00002   2.07102
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09156   0.00000   0.00001   0.00000   0.00001   2.09157
   A122       2.09487   0.00000  -0.00001   0.00000  -0.00001   2.09486
   A123       2.09690   0.00000   0.00000   0.00000   0.00000   2.09690
   A124       2.09133   0.00000  -0.00001   0.00000  -0.00001   2.09132
   A125       2.09495   0.00000   0.00001   0.00000   0.00001   2.09496
   A126       2.09605   0.00000   0.00001   0.00000   0.00001   2.09606
   A127       2.09108   0.00000   0.00001   0.00002   0.00003   2.09111
   A128       2.09604  -0.00001  -0.00002  -0.00002  -0.00004   2.09600
   A129       2.10217   0.00000   0.00001   0.00000   0.00001   2.10218
   A130       2.08258   0.00000   0.00000  -0.00001  -0.00002   2.08256
   A131       2.09844   0.00000  -0.00001   0.00001   0.00001   2.09845
   A132       2.09165   0.00000  -0.00001   0.00000  -0.00001   2.09165
   A133       2.09550   0.00000   0.00000   0.00000   0.00000   2.09550
   A134       2.09603   0.00000   0.00001   0.00000   0.00001   2.09604
   A135       2.11007   0.00000   0.00000  -0.00001  -0.00001   2.11006
   A136       2.11160   0.00001   0.00002   0.00002   0.00004   2.11163
   A137       2.06081  -0.00001  -0.00002  -0.00001  -0.00003   2.06079
    D1        2.41490   0.00001  -0.00033  -0.00004  -0.00037   2.41453
    D2       -0.63354   0.00001   0.00016  -0.00022  -0.00006  -0.63359
    D3       -1.66856  -0.00001  -0.00038  -0.00008  -0.00045  -1.66901
    D4        1.56619   0.00000   0.00012  -0.00026  -0.00014   1.56605
    D5        0.37236  -0.00001  -0.00036  -0.00009  -0.00046   0.37190
    D6       -2.67608   0.00000   0.00013  -0.00027  -0.00014  -2.67622
    D7       -0.58627   0.00000   0.00031  -0.00008   0.00023  -0.58604
    D8        2.46962   0.00000   0.00033  -0.00025   0.00008   2.46970
    D9       -2.79935   0.00000   0.00033  -0.00012   0.00021  -2.79914
   D10        0.25654   0.00000   0.00035  -0.00029   0.00006   0.25660
   D11        1.45243  -0.00001   0.00031  -0.00007   0.00024   1.45267
   D12       -1.77487  -0.00001   0.00033  -0.00024   0.00009  -1.77477
   D13        2.12285   0.00000  -0.00045  -0.00056  -0.00101   2.12184
   D14       -2.28558  -0.00002  -0.00012  -0.00053  -0.00066  -2.28624
   D15       -0.04626   0.00001  -0.00012  -0.00041  -0.00053  -0.04679
   D16       -1.56889   0.00000  -0.00124  -0.00033  -0.00157  -1.57046
   D17        2.89370  -0.00002  -0.00141  -0.00038  -0.00179   2.89191
   D18        0.55377  -0.00001  -0.00136  -0.00039  -0.00175   0.55202
   D19        0.06774  -0.00004  -0.00004   0.00072   0.00068   0.06842
   D20        1.93607   0.00003   0.00018   0.00095   0.00112   1.93719
   D21       -2.05996  -0.00001  -0.00006   0.00076   0.00070  -2.05926
   D22        1.92178  -0.00003   0.00036   0.00005   0.00041   1.92219
   D23       -2.23294  -0.00003   0.00035   0.00010   0.00044  -2.23250
   D24       -0.11726  -0.00001   0.00026   0.00017   0.00042  -0.11684
   D25        2.55064   0.00001   0.00047   0.00099   0.00146   2.55210
   D26       -1.74540   0.00001   0.00047   0.00100   0.00146  -1.74394
   D27        0.41288   0.00001   0.00047   0.00101   0.00148   0.41437
   D28       -0.13856   0.00000   0.00020  -0.00008   0.00012  -0.13844
   D29        2.96249   0.00001   0.00008  -0.00001   0.00007   2.96256
   D30        0.10370   0.00001   0.00013   0.00047   0.00060   0.10430
   D31        2.20709   0.00001   0.00012   0.00047   0.00060   2.20769
   D32       -2.00827   0.00001   0.00010   0.00049   0.00059  -2.00769
   D33       -0.12522  -0.00001  -0.00028  -0.00080  -0.00108  -0.12629
   D34       -2.24454  -0.00001  -0.00030  -0.00080  -0.00110  -2.24564
   D35        1.99206  -0.00001  -0.00031  -0.00082  -0.00113   1.99093
   D36        1.14688   0.00003   0.00037  -0.00013   0.00024   1.14712
   D37       -2.98590   0.00001   0.00037  -0.00022   0.00014  -2.98576
   D38       -0.94688   0.00000   0.00041  -0.00024   0.00017  -0.94671
   D39       -2.08607   0.00002  -0.00011   0.00004  -0.00007  -2.08614
   D40        0.06433   0.00001  -0.00012  -0.00005  -0.00016   0.06417
   D41        2.10335   0.00000  -0.00007  -0.00006  -0.00014   2.10321
   D42       -1.89342  -0.00001  -0.00025   0.00000  -0.00025  -1.89367
   D43        0.23788   0.00000  -0.00024   0.00006  -0.00018   0.23770
   D44        2.25690   0.00000  -0.00028   0.00010  -0.00018   2.25672
   D45        1.33071   0.00000   0.00019  -0.00015   0.00004   1.33074
   D46       -2.82117   0.00000   0.00020  -0.00010   0.00010  -2.82107
   D47       -0.80215   0.00000   0.00016  -0.00005   0.00010  -0.80205
   D48       -1.39376   0.00002   0.00020   0.00050   0.00070  -1.39306
   D49        2.71185   0.00001   0.00018   0.00044   0.00062   2.71247
   D50        0.66675   0.00001   0.00014   0.00050   0.00064   0.66739
   D51        1.32235   0.00001   0.00011  -0.00057  -0.00046   1.32189
   D52       -0.85522   0.00000   0.00009  -0.00063  -0.00054  -0.85576
   D53       -2.90032   0.00000   0.00006  -0.00057  -0.00052  -2.90084
   D54        2.93065  -0.00001  -0.00007  -0.00069  -0.00076   2.92989
   D55       -0.25604   0.00000  -0.00021  -0.00062  -0.00083  -0.25686
   D56        0.21238   0.00000   0.00002   0.00038   0.00041   0.21279
   D57       -2.97432   0.00001  -0.00011   0.00046   0.00035  -2.97397
   D58        2.94032   0.00000   0.00007   0.00007   0.00014   2.94046
   D59       -0.24245   0.00000   0.00007   0.00007   0.00014  -0.24231
   D60        0.25522   0.00000  -0.00014  -0.00007  -0.00021   0.25501
   D61       -2.92755   0.00000  -0.00014  -0.00007  -0.00021  -2.92776
   D62        0.99607   0.00000  -0.00038   0.00010  -0.00028   0.99579
   D63       -3.08399   0.00000  -0.00035   0.00010  -0.00026  -3.08424
   D64       -1.05904   0.00001  -0.00035   0.00010  -0.00024  -1.05928
   D65       -1.14620   0.00000  -0.00037   0.00006  -0.00031  -1.14650
   D66        1.05693   0.00000  -0.00035   0.00006  -0.00029   1.05664
   D67        3.08187   0.00000  -0.00034   0.00007  -0.00027   3.08160
   D68        3.05826  -0.00001  -0.00028   0.00000  -0.00028   3.05799
   D69       -1.02180  -0.00001  -0.00026   0.00000  -0.00026  -1.02205
   D70        1.00315   0.00000  -0.00025   0.00001  -0.00024   1.00291
   D71        0.89340   0.00001   0.00013   0.00036   0.00049   0.89389
   D72       -1.26343   0.00001   0.00010   0.00042   0.00052  -1.26291
   D73        3.00907   0.00002   0.00009   0.00045   0.00054   3.00962
   D74        3.00680   0.00001   0.00010   0.00037   0.00047   3.00727
   D75        0.84997   0.00000   0.00007   0.00043   0.00050   0.85047
   D76       -1.16071   0.00001   0.00006   0.00045   0.00052  -1.16019
   D77       -1.22116   0.00000   0.00012   0.00035   0.00047  -1.22069
   D78        2.90520   0.00000   0.00009   0.00041   0.00050   2.90570
   D79        0.89452   0.00001   0.00009   0.00043   0.00052   0.89504
   D80       -1.22014   0.00000   0.00005  -0.00007  -0.00001  -1.22016
   D81        0.92680   0.00000   0.00002  -0.00006  -0.00004   0.92676
   D82        2.97015   0.00000   0.00005  -0.00007  -0.00002   2.97013
   D83        2.82947  -0.00001   0.00005  -0.00013  -0.00008   2.82939
   D84       -1.30678  -0.00001   0.00002  -0.00013  -0.00011  -1.30688
   D85        0.73658  -0.00001   0.00005  -0.00014  -0.00009   0.73649
   D86        0.81208   0.00000   0.00008  -0.00014  -0.00005   0.81202
   D87        2.95902   0.00000   0.00005  -0.00013  -0.00008   2.95894
   D88       -1.28081   0.00000   0.00008  -0.00014  -0.00006  -1.28088
   D89        1.46911  -0.00001  -0.00007   0.00001  -0.00006   1.46906
   D90       -2.69011   0.00000  -0.00009   0.00005  -0.00004  -2.69015
   D91       -0.61877  -0.00001  -0.00008  -0.00001  -0.00010  -0.61887
   D92       -0.66152  -0.00001  -0.00004  -0.00009  -0.00013  -0.66165
   D93        1.46244   0.00000  -0.00007  -0.00004  -0.00011   1.46233
   D94       -2.74941   0.00000  -0.00006  -0.00011  -0.00017  -2.74958
   D95       -2.67939   0.00000   0.00001  -0.00007  -0.00006  -2.67945
   D96       -0.55543   0.00000  -0.00002  -0.00002  -0.00004  -0.55547
   D97        1.51591   0.00000  -0.00001  -0.00009  -0.00010   1.51581
   D98       -1.22322   0.00000  -0.00031   0.00000  -0.00031  -1.22353
   D99        1.93497   0.00000  -0.00034   0.00001  -0.00033   1.93464
   D100       2.90997   0.00000  -0.00033   0.00000  -0.00033   2.90965
   D101      -0.21502   0.00000  -0.00036   0.00001  -0.00035  -0.21537
   D102       0.85383   0.00000  -0.00035   0.00003  -0.00032   0.85350
   D103      -2.27117   0.00000  -0.00038   0.00003  -0.00035  -2.27152
   D104      -0.98753   0.00000  -0.00014  -0.00016  -0.00031  -0.98783
   D105      -3.07416   0.00000  -0.00019  -0.00016  -0.00035  -3.07452
   D106       1.11505   0.00000  -0.00019  -0.00016  -0.00035   1.11470
   D107      -3.09989   0.00000  -0.00014  -0.00015  -0.00029  -3.10017
   D108       1.09666   0.00000  -0.00019  -0.00014  -0.00034   1.09633
   D109      -0.99731   0.00000  -0.00019  -0.00014  -0.00033  -0.99764
   D110       1.10570  -0.00001  -0.00012  -0.00021  -0.00034   1.10536
   D111      -0.98094   0.00000  -0.00017  -0.00021  -0.00038  -0.98132
   D112      -3.07492   0.00000  -0.00017  -0.00021  -0.00038  -3.07529
   D113       1.10243   0.00000   0.00006  -0.00007  -0.00001   1.10242
   D114      -3.08866   0.00000   0.00006  -0.00007  -0.00001  -3.08868
   D115      -0.99885   0.00000   0.00006  -0.00006   0.00000  -0.99885
   D116      -3.05257   0.00000   0.00007  -0.00005   0.00002  -3.05255
   D117      -0.96048   0.00000   0.00006  -0.00005   0.00002  -0.96046
   D118       1.12934   0.00000   0.00007  -0.00004   0.00002   1.12936
   D119      -0.97471   0.00000   0.00005   0.00005   0.00010  -0.97462
   D120       1.11738   0.00000   0.00005   0.00005   0.00009   1.11747
   D121      -3.07599   0.00000   0.00005   0.00005   0.00010  -3.07589
   D122      -3.12813   0.00000  -0.00004   0.00000  -0.00004  -3.12818
   D123       0.01468   0.00000  -0.00005  -0.00001  -0.00006   0.01462
   D124      -0.00295   0.00000  -0.00002   0.00000  -0.00002  -0.00296
   D125       3.13987   0.00000  -0.00002  -0.00001  -0.00004   3.13983
   D126       3.12714   0.00000   0.00004   0.00000   0.00004   3.12718
   D127      -0.01600   0.00000   0.00005  -0.00001   0.00004  -0.01596
   D128       0.00202   0.00000   0.00001   0.00000   0.00002   0.00204
   D129      -3.14111   0.00000   0.00002  -0.00001   0.00001  -3.14110
   D130       2.00136   0.00001  -0.00022  -0.00042  -0.00064   2.00071
   D131      -0.09949   0.00001  -0.00028  -0.00045  -0.00073  -0.10022
   D132      -2.18713   0.00001  -0.00023  -0.00045  -0.00068  -2.18782
   D133      -0.03139   0.00000  -0.00022  -0.00049  -0.00071  -0.03210
   D134      -2.13224   0.00000  -0.00028  -0.00052  -0.00080  -2.13304
   D135       2.06331   0.00000  -0.00024  -0.00052  -0.00075   2.06256
   D136      -2.16618  -0.00001  -0.00028  -0.00056  -0.00084  -2.16702
   D137       2.01615  -0.00001  -0.00034  -0.00059  -0.00092   2.01523
   D138      -0.07149   0.00000  -0.00029  -0.00059  -0.00088  -0.07237
   D139      -2.04102   0.00000   0.00010   0.00005   0.00016  -2.04086
   D140       2.19305  -0.00001   0.00011   0.00008   0.00019   2.19323
   D141       0.02925   0.00000   0.00013   0.00008   0.00021   0.02946
   D142      -0.04092   0.00000   0.00007   0.00004   0.00011  -0.04081
   D143      -2.09004   0.00000   0.00008   0.00006   0.00014  -2.08990
   D144       2.02935   0.00000   0.00010   0.00006   0.00016   2.02951
   D145       2.09945   0.00001   0.00014   0.00013   0.00026   2.09972
   D146       0.05033   0.00001   0.00014   0.00015   0.00029   0.05062
   D147      -2.11347   0.00001   0.00017   0.00015   0.00032  -2.11315
   D148       3.07159   0.00000  -0.00005  -0.00014  -0.00019   3.07140
   D149      -0.04636   0.00000  -0.00001  -0.00015  -0.00017  -0.04652
   D150       0.01201   0.00000  -0.00008   0.00003  -0.00005   0.01196
   D151      -3.10594   0.00000  -0.00004   0.00001  -0.00002  -3.10597
   D152      -3.06963   0.00000   0.00007   0.00015   0.00023  -3.06941
   D153       0.06263   0.00000   0.00015   0.00017   0.00031   0.06295
   D154      -0.01177   0.00000   0.00009  -0.00002   0.00008  -0.01169
   D155       3.12050   0.00000   0.00017   0.00000   0.00016   3.12066
   D156       0.09397   0.00000   0.00031   0.00079   0.00109   0.09507
   D157       2.14772   0.00000   0.00032   0.00073   0.00105   2.14877
   D158      -1.97283   0.00000   0.00030   0.00076   0.00106  -1.97177
   D159       2.18997   0.00000   0.00036   0.00082   0.00119   2.19116
   D160      -2.03947   0.00000   0.00037   0.00077   0.00114  -2.03832
   D161       0.12317   0.00000   0.00035   0.00080   0.00115   0.12432
   D162      -1.98744   0.00000   0.00033   0.00083   0.00116  -1.98628
   D163       0.06630   0.00000   0.00034   0.00078   0.00112   0.06742
   D164       2.22894   0.00000   0.00033   0.00080   0.00113   2.23007
   D165       0.00186   0.00000   0.00001   0.00000   0.00001   0.00187
   D166      -3.13812   0.00000   0.00002   0.00000   0.00002  -3.13810
   D167      -3.14095   0.00000   0.00002   0.00001   0.00003  -3.14093
   D168       0.00225   0.00000   0.00003   0.00000   0.00003   0.00229
   D169      -0.00002   0.00000   0.00000   0.00000   0.00000  -0.00002
   D170       3.13973   0.00000  -0.00001   0.00000   0.00000   3.13972
   D171      -3.14007   0.00000  -0.00001   0.00001   0.00000  -3.14008
   D172      -0.00033   0.00000  -0.00002   0.00002   0.00000  -0.00033
   D173      -0.00154   0.00000   0.00001  -0.00003  -0.00002  -0.00156
   D174      -3.13743   0.00000   0.00001  -0.00002  -0.00001  -3.13744
   D175       3.11630   0.00000  -0.00003  -0.00001  -0.00004   3.11625
   D176      -0.01959   0.00000  -0.00003   0.00000  -0.00004  -0.01963
   D177       0.00111   0.00000  -0.00004   0.00000  -0.00004   0.00108
   D178      -3.14071   0.00000   0.00000  -0.00002  -0.00003  -3.14074
   D179      -3.13125   0.00000  -0.00011  -0.00001  -0.00012  -3.13137
   D180       0.01011   0.00000  -0.00007  -0.00004  -0.00011   0.01000
   D181       0.00016   0.00000   0.00000   0.00000   0.00000   0.00017
   D182      -3.14036   0.00000   0.00000   0.00000   0.00001  -3.14035
   D183       3.14014   0.00000  -0.00001   0.00001  -0.00001   3.14014
   D184      -0.00038   0.00000  -0.00001   0.00000   0.00000  -0.00038
   D185      -0.00108   0.00000   0.00000   0.00000  -0.00001  -0.00109
   D186       3.13944   0.00000  -0.00001   0.00000  -0.00001   3.13943
   D187      -3.14083   0.00000   0.00000  -0.00001  -0.00001  -3.14083
   D188      -0.00030   0.00000   0.00000   0.00000  -0.00001  -0.00031
   D189       3.09232   0.00000   0.00005   0.00001   0.00006   3.09237
   D190      -0.00927   0.00000   0.00005   0.00001   0.00006  -0.00921
   D191      -0.05500   0.00000   0.00005   0.00000   0.00005  -0.05495
   D192       3.12660   0.00000   0.00005   0.00001   0.00005   3.12665
   D193      -3.09206   0.00000  -0.00003   0.00000  -0.00003  -3.09209
   D194       0.00949   0.00000  -0.00003   0.00000  -0.00003   0.00946
   D195       0.04977   0.00000  -0.00007   0.00003  -0.00004   0.04973
   D196      -3.13187   0.00000  -0.00007   0.00003  -0.00004  -3.13191
         Item               Value     Threshold  Converged?
 Maximum Force            0.000088     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.006372     0.001800     NO 
 RMS     Displacement     0.001018     0.001200     YES
 Predicted change in Energy=-1.753581D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.282957   -1.778768   -0.561331
      2         15           0       -0.416222   -1.250060    2.560761
      3          8           0        0.129649   -0.990206    1.055617
      4          8           0        3.807317   -0.363427   -0.517165
      5          8           0        7.185446   -0.351678   -0.683546
      6          8           0       -4.065093   -2.499449   -1.490079
      7          8           0       -3.227771   -2.347477    0.734795
      8          8           0       -0.902976   -2.752825    2.528990
      9          8           0        0.952468   -1.303234    3.345386
     10          8           0        2.896037    0.080488    1.512750
     11          8           0       -1.438042   -0.276138    2.924094
     12          7           0       -1.750524   -1.628257   -1.142670
     13          7           0        1.839769    0.804119   -0.473103
     14          7           0       -5.433545    3.677004   -0.250917
     15          6           0       -0.452834    0.042080    0.301066
     16          6           0        0.590190    1.197141    0.136551
     17          6           0       -0.921144   -0.460022   -1.085584
     18          6           0       -1.202158   -2.742972   -1.886253
     19          6           0       -0.071442    2.365040   -0.618841
     20          6           0       -0.101163   -3.546989   -1.173856
     21          6           0        0.681417    3.636849   -0.448554
     22          6           0        4.983263   -0.846529    0.155211
     23          6           0       -3.834757   -0.215703   -0.462784
     24          6           0       -0.705914   -4.589785   -0.259191
     25          6           0        0.784442   -4.206256   -2.210756
     26          6           0        5.483939   -2.054569   -0.643841
     27          6           0        2.809568    0.171951    0.274084
     28          6           0        6.098437    0.205037    0.056421
     29          6           0        6.836798   -1.637930   -1.206562
     30          6           0        0.690279    4.287035    0.792047
     31          6           0        1.369410    4.205325   -1.525992
     32          6           0       -4.364171    0.417809   -1.600419
     33          6           0       -3.887715    0.481580    0.756967
     34          6           0        1.381028    5.486572    0.951076
     35          6           0        2.058958    5.406476   -1.364281
     36          6           0       -4.908485    1.685389   -1.546675
     37          6           0       -4.426546    1.752019    0.843529
     38          6           0        2.066555    6.048309   -0.126515
     39          6           0       -4.948434    2.393238   -0.312467
     40          1           0       -1.338207    0.466992    0.867132
     41          1           0        0.844565    1.563630    1.180041
     42          1           0       -0.003432   -0.640765   -1.714563
     43          1           0       -1.494672    0.401726   -1.545249
     44          1           0       -2.047324   -3.447335   -2.148358
     45          1           0       -0.785670   -2.355177   -2.862098
     46          1           0       -0.170103    2.119029   -1.709774
     47          1           0       -1.108708    2.492830   -0.204919
     48          1           0        0.528591   -2.845408   -0.555176
     49          1           0        1.849876    0.653018   -1.456006
     50          1           0        4.745947   -1.106369    1.219729
     51          1           0       -1.394228   -4.110868    0.480862
     52          1           0        0.098958   -5.120054    0.304603
     53          1           0       -1.282687   -5.345090   -0.846064
     54          1           0        1.306082   -3.437916   -2.830626
     55          1           0        1.555324   -4.838080   -1.707249
     56          1           0        0.181188   -4.858456   -2.887493
     57          1           0        4.767763   -2.311871   -1.463166
     58          1           0        5.581767   -2.942807    0.026486
     59          1           0        6.501168    0.476407    1.065352
     60          1           0        5.752174    1.123169   -0.484036
     61          1           0        7.658807   -2.335195   -0.901754
     62          1           0        6.814088   -1.546430   -2.323158
     63          1           0        0.149872    3.846655    1.643866
     64          1           0        1.368758    3.703554   -2.504904
     65          1           0       -4.362530   -0.128412   -2.561721
     66          1           0       -3.497205    0.004484    1.680806
     67          1           0        1.386151    5.989678    1.929331
     68          1           0        2.598927    5.846166   -2.215716
     69          1           0       -5.316092    2.144607   -2.459239
     70          1           0       -4.447843    2.263297    1.818180
     71          1           0        2.612336    6.994540    0.000636
     72          1           0       -1.821185   -2.906375    2.280181
     73          1           0        1.755429   -1.127141    2.847122
     74          1           0       -5.607957    4.074635    0.639239
     75          1           0       -5.952593    4.025464   -1.018609
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991641      0.0669656      0.0491835
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.9901645677 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692684528517     A.U. after   10 cycles
             Convg  =    0.3990D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000018047   -0.000009202   -0.000015935
      2       15          -0.000024322    0.000008932    0.000000466
      3        8           0.000010691   -0.000018316    0.000006000
      4        8           0.000005193    0.000022337   -0.000005894
      5        8          -0.000011990    0.000018001    0.000022478
      6        8           0.000000814    0.000002093   -0.000005272
      7        8           0.000010617   -0.000003017    0.000017207
      8        8          -0.000022448    0.000013636    0.000018575
      9        8           0.000010027    0.000011207   -0.000012461
     10        8           0.000005423    0.000004144   -0.000023420
     11        8           0.000008337   -0.000006685   -0.000004127
     12        7           0.000018297    0.000007344   -0.000031905
     13        7          -0.000025821   -0.000005920    0.000030895
     14        7           0.000005184    0.000011715   -0.000001205
     15        6          -0.000011922   -0.000015769    0.000003109
     16        6           0.000012194   -0.000003884   -0.000006010
     17        6           0.000023851    0.000004187    0.000006700
     18        6          -0.000010115   -0.000016463    0.000007637
     19        6          -0.000001283   -0.000006217   -0.000009488
     20        6          -0.000008135    0.000016390    0.000000947
     21        6          -0.000002679    0.000000014    0.000008581
     22        6           0.000000094   -0.000015728    0.000006998
     23        6           0.000004907   -0.000005039   -0.000008344
     24        6           0.000000241   -0.000001350   -0.000010063
     25        6           0.000003262   -0.000000663    0.000003442
     26        6           0.000002079   -0.000001661   -0.000003452
     27        6          -0.000013680   -0.000000033    0.000022940
     28        6          -0.000000843   -0.000002791   -0.000000634
     29        6           0.000006979   -0.000005991   -0.000009888
     30        6          -0.000001140   -0.000001368   -0.000006316
     31        6          -0.000000359   -0.000000610   -0.000001088
     32        6           0.000003557   -0.000005198    0.000004751
     33        6          -0.000000654    0.000000788    0.000000118
     34        6           0.000000497    0.000000201   -0.000000928
     35        6           0.000001277    0.000002064    0.000001680
     36        6           0.000000100    0.000001722   -0.000003898
     37        6           0.000000408   -0.000007069   -0.000003864
     38        6          -0.000000494   -0.000000598   -0.000000323
     39        6          -0.000004006   -0.000005247    0.000006139
     40        1          -0.000016205    0.000003442   -0.000000121
     41        1           0.000003819    0.000004823   -0.000002970
     42        1          -0.000007166    0.000003874   -0.000003313
     43        1          -0.000005671    0.000013623   -0.000000969
     44        1           0.000005489   -0.000004502    0.000002266
     45        1          -0.000002082   -0.000002141    0.000005857
     46        1           0.000004686   -0.000001254    0.000003825
     47        1           0.000006290   -0.000004082   -0.000003938
     48        1           0.000004387    0.000000189   -0.000004105
     49        1           0.000009371    0.000001302   -0.000023261
     50        1           0.000008347   -0.000002341   -0.000006366
     51        1          -0.000003569   -0.000003537    0.000005145
     52        1           0.000003059    0.000000191   -0.000000927
     53        1          -0.000003118   -0.000000654    0.000000573
     54        1          -0.000000283    0.000000103   -0.000000021
     55        1          -0.000001230   -0.000000942   -0.000000375
     56        1          -0.000000399    0.000001053    0.000001084
     57        1          -0.000000290   -0.000000597   -0.000000215
     58        1          -0.000002443   -0.000005660    0.000002803
     59        1          -0.000000699   -0.000002084   -0.000005098
     60        1           0.000008281    0.000002836   -0.000002076
     61        1          -0.000001276   -0.000003408   -0.000002331
     62        1           0.000005170   -0.000002364    0.000004695
     63        1           0.000001566    0.000002957    0.000002738
     64        1          -0.000000597    0.000000263    0.000001151
     65        1          -0.000001147    0.000002173    0.000000105
     66        1           0.000006238    0.000004555    0.000008699
     67        1           0.000000333    0.000000399   -0.000000927
     68        1           0.000000956    0.000000209    0.000000202
     69        1           0.000000492   -0.000001213    0.000001945
     70        1           0.000002351    0.000001222    0.000001439
     71        1           0.000000914    0.000001478    0.000000394
     72        1          -0.000001161   -0.000002127    0.000008285
     73        1           0.000003744    0.000007692    0.000003508
     74        1          -0.000002999   -0.000000614    0.000000199
     75        1          -0.000001248   -0.000000820   -0.000002045
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000031905 RMS     0.000008276

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000095994 RMS     0.000011271
 Search for a local minimum.
 Step number  50 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50
 DE= -2.24D-07 DEPred=-1.75D-07 R= 1.28D+00
 Trust test= 1.28D+00 RLast= 7.25D-03 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00081   0.00136   0.00238   0.00276   0.00298
     Eigenvalues ---    0.00337   0.00384   0.00400   0.00472   0.00680
     Eigenvalues ---    0.00829   0.00865   0.00950   0.01051   0.01312
     Eigenvalues ---    0.01337   0.01488   0.01553   0.01564   0.01689
     Eigenvalues ---    0.01943   0.01968   0.01996   0.02069   0.02143
     Eigenvalues ---    0.02153   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02160
     Eigenvalues ---    0.02161   0.02169   0.02193   0.02262   0.02447
     Eigenvalues ---    0.02679   0.02971   0.03464   0.03601   0.03983
     Eigenvalues ---    0.04164   0.04195   0.04428   0.04621   0.04763
     Eigenvalues ---    0.04860   0.05064   0.05101   0.05186   0.05308
     Eigenvalues ---    0.05404   0.05438   0.05581   0.05597   0.05614
     Eigenvalues ---    0.05648   0.05677   0.05726   0.05764   0.05888
     Eigenvalues ---    0.05985   0.06283   0.06582   0.06611   0.06675
     Eigenvalues ---    0.07268   0.07549   0.08524   0.08669   0.09325
     Eigenvalues ---    0.10017   0.10303   0.10673   0.10962   0.11214
     Eigenvalues ---    0.11569   0.11711   0.11762   0.11978   0.12794
     Eigenvalues ---    0.13062   0.13538   0.13788   0.13935   0.15126
     Eigenvalues ---    0.15337   0.15868   0.15957   0.15962   0.15984
     Eigenvalues ---    0.15994   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16003   0.16004   0.16009   0.16023   0.16033
     Eigenvalues ---    0.16061   0.16097   0.16134   0.16192   0.16342
     Eigenvalues ---    0.16393   0.16922   0.17934   0.18112   0.18813
     Eigenvalues ---    0.20058   0.20567   0.20662   0.21281   0.21999
     Eigenvalues ---    0.22001   0.22014   0.22118   0.22430   0.22697
     Eigenvalues ---    0.22940   0.23440   0.23605   0.23790   0.24570
     Eigenvalues ---    0.24818   0.24948   0.24979   0.25061   0.25694
     Eigenvalues ---    0.26384   0.27554   0.29115   0.29233   0.29620
     Eigenvalues ---    0.29866   0.30921   0.31041   0.31765   0.31946
     Eigenvalues ---    0.32310   0.33362   0.33774   0.33907   0.34002
     Eigenvalues ---    0.34063   0.34109   0.34136   0.34188   0.34214
     Eigenvalues ---    0.34224   0.34226   0.34243   0.34271   0.34304
     Eigenvalues ---    0.34336   0.34374   0.34398   0.34426   0.34528
     Eigenvalues ---    0.34732   0.34870   0.34959   0.35087   0.35162
     Eigenvalues ---    0.35178   0.35205   0.35238   0.35253   0.35272
     Eigenvalues ---    0.35278   0.35341   0.35640   0.35874   0.36478
     Eigenvalues ---    0.38095   0.38956   0.39292   0.42073   0.42093
     Eigenvalues ---    0.42377   0.42754   0.43649   0.44675   0.45431
     Eigenvalues ---    0.45534   0.45752   0.46008   0.46221   0.46357
     Eigenvalues ---    0.46423   0.46482   0.46532   0.46595   0.46864
     Eigenvalues ---    0.47135   0.48029   0.48901   0.49165   0.50239
     Eigenvalues ---    0.51021   0.51924   0.53932   0.57017   0.60951
     Eigenvalues ---    0.66071   0.73359   0.75707   0.81540   0.86961
     Eigenvalues ---    0.93308   0.97045   0.97863   2.085731000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    50   49   48   47   46
 RFO step:  Lambda=-6.52660204D-08.
 DIIS coeffs:      1.42181     -0.23891     -0.28487      0.03702      0.06495
 Iteration  1 RMS(Cart)=  0.00139684 RMS(Int)=  0.00000078
 Iteration  2 RMS(Cart)=  0.00000119 RMS(Int)=  0.00000008
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000008
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66826   0.00000   0.00004   0.00001   0.00004   2.66830
    R2        2.67676   0.00001   0.00006   0.00002   0.00008   2.67684
    R3        3.11028   0.00001  -0.00003  -0.00001  -0.00005   3.11024
    R4        3.13795   0.00001   0.00000   0.00000   0.00000   3.13795
    R5        3.06518   0.00002   0.00009  -0.00001   0.00008   3.06526
    R6        2.98567   0.00000  -0.00002   0.00000  -0.00002   2.98566
    R7        2.98300  -0.00001  -0.00004  -0.00001  -0.00005   2.98295
    R8        2.75450   0.00001   0.00003   0.00000   0.00003   2.75453
    R9        2.65521   0.00002   0.00000   0.00001   0.00001   2.65522
   R10        2.71774  -0.00002   0.00004  -0.00001   0.00004   2.71778
   R11        2.61043  -0.00001  -0.00004  -0.00001  -0.00004   2.61039
   R12        2.69845   0.00000   0.00002   0.00000   0.00001   2.69847
   R13        2.70538   0.00000   0.00001   0.00000   0.00000   2.70538
   R14        1.82100   0.00000   0.00000   0.00001   0.00001   1.82101
   R15        1.81652  -0.00001  -0.00004   0.00000  -0.00004   1.81648
   R16        2.35279  -0.00002   0.00001  -0.00001   0.00000   2.35279
   R17        2.70957   0.00000   0.00002  -0.00003  -0.00001   2.70955
   R18        2.73600  -0.00002  -0.00002  -0.00001  -0.00003   2.73597
   R19        2.73037   0.00000   0.00003   0.00000   0.00003   2.73041
   R20        2.60373   0.00000   0.00003   0.00003   0.00006   2.60379
   R21        1.87933   0.00002   0.00000   0.00004   0.00004   1.87937
   R22        2.59600  -0.00001  -0.00001  -0.00001  -0.00002   2.59598
   R23        1.87160   0.00000   0.00000   0.00000  -0.00001   1.87159
   R24        1.87091   0.00000   0.00000   0.00000  -0.00001   1.87090
   R25        2.95736  -0.00001   0.00003  -0.00002   0.00002   2.95738
   R26        2.92402   0.00003   0.00006  -0.00005   0.00001   2.92403
   R27        2.14204  -0.00001  -0.00001  -0.00002  -0.00003   2.14200
   R28        2.91064   0.00001  -0.00002   0.00005   0.00003   2.91067
   R29        2.14456   0.00000  -0.00001  -0.00001  -0.00002   2.14454
   R30        2.13001   0.00001  -0.00003   0.00002  -0.00001   2.13000
   R31        2.14035  -0.00001   0.00001  -0.00003  -0.00003   2.14032
   R32        2.90683   0.00001  -0.00002   0.00006   0.00004   2.90687
   R33        2.13725   0.00000   0.00000   0.00000   0.00000   2.13725
   R34        2.13474   0.00000   0.00001  -0.00001   0.00000   2.13474
   R35        2.81137   0.00000  -0.00001   0.00000  -0.00001   2.81137
   R36        2.12154   0.00000   0.00003  -0.00001   0.00002   2.12156
   R37        2.12423   0.00000   0.00003   0.00000   0.00002   2.12425
   R38        2.85952  -0.00001   0.00000  -0.00005  -0.00005   2.85947
   R39        2.86223   0.00000   0.00002  -0.00002   0.00001   2.86223
   R40        2.13093  -0.00001  -0.00001  -0.00001  -0.00001   2.13092
   R41        2.64691  -0.00001   0.00000  -0.00001  -0.00001   2.64690
   R42        2.64384   0.00000   0.00001  -0.00001   0.00000   2.64385
   R43        2.89598  -0.00001   0.00002  -0.00002   0.00000   2.89599
   R44        2.90254  -0.00001   0.00000  -0.00002  -0.00001   2.90253
   R45        2.11871  -0.00001  -0.00003  -0.00001  -0.00004   2.11868
   R46        2.65628   0.00000   0.00002   0.00000   0.00003   2.65630
   R47        2.65693   0.00001  -0.00001   0.00000  -0.00001   2.65693
   R48        2.11347   0.00000   0.00001   0.00000   0.00001   2.11348
   R49        2.11013   0.00000   0.00000  -0.00001  -0.00001   2.11012
   R50        2.11073   0.00000   0.00001  -0.00001   0.00000   2.11073
   R51        2.10998   0.00000  -0.00001   0.00000  -0.00001   2.10998
   R52        2.11022   0.00000  -0.00001   0.00000  -0.00001   2.11021
   R53        2.11046   0.00000   0.00000   0.00000  -0.00001   2.11045
   R54        2.87864   0.00000   0.00000   0.00000   0.00000   2.87863
   R55        2.11312   0.00000  -0.00001   0.00000  -0.00001   2.11311
   R56        2.11098   0.00000   0.00002  -0.00001   0.00002   2.11100
   R57        2.11597   0.00000   0.00001  -0.00001   0.00000   2.11597
   R58        2.11696   0.00000  -0.00001   0.00000  -0.00001   2.11696
   R59        2.11682   0.00000  -0.00001  -0.00001  -0.00002   2.11680
   R60        2.11757   0.00000   0.00001  -0.00001   0.00001   2.11758
   R61        2.63297   0.00000   0.00000  -0.00001  -0.00001   2.63297
   R62        2.08005   0.00000   0.00000   0.00000   0.00001   2.08005
   R63        2.63506   0.00000   0.00000   0.00000  -0.00001   2.63506
   R64        2.07874   0.00000   0.00000   0.00000   0.00000   2.07874
   R65        2.60887   0.00000  -0.00002   0.00001  -0.00002   2.60885
   R66        2.08937   0.00000   0.00000   0.00000   0.00000   2.08937
   R67        2.61292   0.00000   0.00000   0.00001   0.00001   2.61293
   R68        2.09887   0.00001   0.00002   0.00000   0.00002   2.09889
   R69        2.63662   0.00000   0.00000   0.00000   0.00000   2.63662
   R70        2.07881   0.00000   0.00000   0.00000   0.00000   2.07881
   R71        2.63484   0.00000   0.00000  -0.00001   0.00000   2.63484
   R72        2.07856   0.00000   0.00000   0.00000   0.00000   2.07856
   R73        2.68974   0.00000   0.00003   0.00001   0.00004   2.68978
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07853
   R75        2.68571   0.00000  -0.00002   0.00001  -0.00001   2.68570
   R76        2.08025   0.00000   0.00000   0.00000   0.00000   2.08025
   R77        2.07818   0.00000   0.00000   0.00000   0.00000   2.07818
    A1        2.00262   0.00000  -0.00003   0.00003   0.00000   2.00262
    A2        1.90720  -0.00002  -0.00003  -0.00003  -0.00005   1.90714
    A3        1.91284  -0.00001   0.00002  -0.00002   0.00000   1.91284
    A4        1.90037   0.00002   0.00002   0.00006   0.00008   1.90044
    A5        1.91407  -0.00002  -0.00005  -0.00005  -0.00010   1.91397
    A6        1.81757   0.00003   0.00007   0.00001   0.00008   1.81766
    A7        1.81048   0.00006   0.00020   0.00021   0.00041   1.81089
    A8        1.74654  -0.00001   0.00010  -0.00008   0.00002   1.74656
    A9        1.93926  -0.00002  -0.00005  -0.00007  -0.00012   1.93914
   A10        1.81840  -0.00005   0.00010  -0.00012  -0.00003   1.81837
   A11        2.00927   0.00000  -0.00034  -0.00005  -0.00039   2.00888
   A12        2.10184   0.00002   0.00007   0.00013   0.00020   2.10205
   A13        2.06747   0.00008  -0.00010   0.00004  -0.00006   2.06741
   A14        2.04091  -0.00004  -0.00003  -0.00005  -0.00009   2.04082
   A15        1.93286   0.00000  -0.00001  -0.00003  -0.00005   1.93282
   A16        2.03791   0.00000  -0.00002  -0.00003  -0.00005   2.03786
   A17        2.04931   0.00000   0.00005  -0.00001   0.00003   2.04934
   A18        2.21305   0.00002  -0.00009   0.00000  -0.00009   2.21296
   A19        2.05289  -0.00001   0.00010   0.00000   0.00010   2.05299
   A20        2.01381  -0.00002  -0.00004   0.00000  -0.00004   2.01378
   A21        2.09985  -0.00001   0.00001  -0.00009  -0.00008   2.09977
   A22        2.05686   0.00000  -0.00010  -0.00011  -0.00020   2.05665
   A23        2.04778   0.00000  -0.00003  -0.00011  -0.00014   2.04764
   A24        2.06876   0.00000   0.00003   0.00004   0.00007   2.06883
   A25        2.07066   0.00000   0.00003   0.00004   0.00007   2.07073
   A26        2.05250   0.00000   0.00003   0.00004   0.00007   2.05257
   A27        1.89907  -0.00001  -0.00001   0.00006   0.00005   1.89912
   A28        1.94800   0.00002   0.00001  -0.00006  -0.00005   1.94795
   A29        1.90819   0.00000   0.00007  -0.00004   0.00003   1.90821
   A30        1.92518  -0.00002  -0.00001   0.00001   0.00000   1.92518
   A31        1.87172  -0.00001   0.00000  -0.00004  -0.00004   1.87168
   A32        1.91004   0.00002  -0.00006   0.00007   0.00001   1.91005
   A33        2.00424   0.00000   0.00003   0.00003   0.00006   2.00430
   A34        1.95069   0.00000  -0.00002   0.00001  -0.00001   1.95068
   A35        1.85664   0.00000   0.00001  -0.00005  -0.00004   1.85660
   A36        1.90171   0.00001   0.00002   0.00005   0.00006   1.90178
   A37        1.86615  -0.00001  -0.00004  -0.00006  -0.00009   1.86606
   A38        1.87797   0.00000   0.00000   0.00001   0.00001   1.87798
   A39        2.06591   0.00010  -0.00005  -0.00001  -0.00006   2.06585
   A40        1.89450  -0.00002   0.00004   0.00000   0.00004   1.89454
   A41        1.88688  -0.00004   0.00000   0.00001   0.00001   1.88688
   A42        1.88146  -0.00004  -0.00001  -0.00006  -0.00007   1.88139
   A43        1.84426  -0.00001   0.00005   0.00003   0.00009   1.84434
   A44        1.88369   0.00001  -0.00004   0.00004   0.00000   1.88369
   A45        2.02158   0.00002  -0.00001   0.00007   0.00006   2.02163
   A46        1.89176  -0.00001   0.00002  -0.00006  -0.00004   1.89172
   A47        1.89546  -0.00001   0.00005  -0.00005   0.00000   1.89546
   A48        1.89302   0.00000   0.00003   0.00002   0.00006   1.89308
   A49        1.89190  -0.00001  -0.00006   0.00002  -0.00004   1.89186
   A50        1.86410   0.00000  -0.00004   0.00001  -0.00003   1.86406
   A51        1.95487  -0.00001   0.00002  -0.00001   0.00001   1.95487
   A52        1.92641   0.00000   0.00001   0.00004   0.00005   1.92646
   A53        1.87758   0.00001  -0.00003   0.00003   0.00000   1.87757
   A54        1.92093   0.00001  -0.00004   0.00001  -0.00003   1.92091
   A55        1.90459   0.00000   0.00001  -0.00003  -0.00002   1.90457
   A56        1.87720  -0.00001   0.00003  -0.00004  -0.00002   1.87719
   A57        1.93274   0.00000   0.00004   0.00001   0.00004   1.93279
   A58        1.90600   0.00000  -0.00004   0.00002  -0.00002   1.90598
   A59        1.90564   0.00000  -0.00005   0.00003  -0.00002   1.90562
   A60        1.92573   0.00000   0.00001  -0.00003  -0.00002   1.92571
   A61        1.89686   0.00000   0.00004  -0.00002   0.00002   1.89688
   A62        1.89639   0.00000   0.00000  -0.00001  -0.00001   1.89638
   A63        2.09602   0.00000   0.00003  -0.00001   0.00002   2.09604
   A64        2.10373   0.00000  -0.00001   0.00000  -0.00001   2.10372
   A65        2.08332   0.00000  -0.00002   0.00001  -0.00001   2.08330
   A66        1.86311  -0.00001  -0.00006  -0.00006  -0.00011   1.86299
   A67        1.91093   0.00001   0.00004   0.00008   0.00012   1.91105
   A68        1.92695   0.00000  -0.00007  -0.00006  -0.00013   1.92682
   A69        1.84309   0.00000   0.00000   0.00000   0.00000   1.84309
   A70        1.96224   0.00000   0.00006   0.00003   0.00008   1.96232
   A71        1.95348   0.00000   0.00003   0.00002   0.00005   1.95354
   A72        2.09597   0.00001  -0.00003   0.00003   0.00000   2.09597
   A73        2.13038   0.00000   0.00003  -0.00004  -0.00001   2.13037
   A74        2.05379   0.00000  -0.00001   0.00001   0.00000   2.05378
   A75        1.92927   0.00000   0.00002  -0.00001   0.00001   1.92928
   A76        1.92238   0.00000   0.00000   0.00000  -0.00001   1.92237
   A77        1.93348   0.00000   0.00002  -0.00001   0.00001   1.93348
   A78        1.88901   0.00000   0.00002   0.00000   0.00002   1.88902
   A79        1.89594   0.00000  -0.00004   0.00003  -0.00001   1.89592
   A80        1.89270   0.00000  -0.00001   0.00000  -0.00001   1.89269
   A81        1.93232   0.00000   0.00000   0.00000   0.00000   1.93232
   A82        1.91903   0.00000  -0.00001   0.00000  -0.00001   1.91902
   A83        1.93178   0.00000  -0.00003   0.00000  -0.00003   1.93175
   A84        1.89353   0.00000   0.00000   0.00000   0.00000   1.89352
   A85        1.89422   0.00000   0.00001   0.00001   0.00002   1.89424
   A86        1.89198   0.00000   0.00002   0.00000   0.00002   1.89200
   A87        1.84124   0.00000  -0.00001  -0.00002  -0.00003   1.84121
   A88        1.93283   0.00000   0.00002   0.00002   0.00004   1.93288
   A89        1.92040   0.00000  -0.00002  -0.00003  -0.00005   1.92035
   A90        1.94021   0.00000   0.00004   0.00001   0.00005   1.94025
   A91        1.94054   0.00000   0.00001   0.00000   0.00000   1.94054
   A92        1.88894   0.00000  -0.00004   0.00002  -0.00001   1.88892
   A93        2.08429  -0.00001  -0.00004  -0.00002  -0.00006   2.08423
   A94        1.95582   0.00000   0.00003   0.00001   0.00003   1.95586
   A95        2.24222   0.00001   0.00001   0.00001   0.00002   2.24224
   A96        1.89558   0.00000  -0.00002  -0.00002  -0.00003   1.89555
   A97        1.86254   0.00000  -0.00002  -0.00004  -0.00006   1.86248
   A98        1.88054   0.00000   0.00003   0.00005   0.00008   1.88062
   A99        1.94884   0.00000   0.00002   0.00002   0.00004   1.94888
   A100       1.94736  -0.00001   0.00000  -0.00003  -0.00003   1.94733
   A101       1.92544   0.00000  -0.00002   0.00001   0.00000   1.92543
   A102       1.90399   0.00000  -0.00002  -0.00004  -0.00006   1.90393
   A103       1.85577   0.00000  -0.00002  -0.00004  -0.00006   1.85571
   A104       1.87089   0.00000   0.00004   0.00005   0.00009   1.87098
   A105       1.96161   0.00000   0.00004   0.00003   0.00006   1.96168
   A106       1.95243   0.00000  -0.00003  -0.00003  -0.00006   1.95237
   A107       1.91436   0.00000   0.00000   0.00002   0.00002   1.91438
   A108       2.09886   0.00000   0.00001   0.00000   0.00001   2.09887
   A109       2.09049   0.00000  -0.00001   0.00000  -0.00001   2.09048
   A110       2.09384   0.00000   0.00000   0.00000   0.00000   2.09384
   A111       2.09888   0.00000   0.00001   0.00000   0.00001   2.09888
   A112       2.09404   0.00000   0.00001   0.00000   0.00001   2.09405
   A113       2.09027   0.00000  -0.00002   0.00001  -0.00001   2.09025
   A114       2.13034   0.00000   0.00000   0.00000   0.00000   2.13034
   A115       2.07197   0.00000  -0.00001  -0.00001  -0.00002   2.07196
   A116       2.08063   0.00000   0.00001   0.00001   0.00002   2.08065
   A117       2.12312   0.00000   0.00001   0.00000   0.00000   2.12312
   A118       2.08901   0.00000  -0.00003   0.00000  -0.00002   2.08898
   A119       2.07102   0.00000   0.00002   0.00000   0.00002   2.07105
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09157   0.00000   0.00001   0.00000   0.00001   2.09157
   A122       2.09486   0.00000  -0.00001   0.00000  -0.00001   2.09485
   A123       2.09690   0.00000   0.00000   0.00000   0.00000   2.09690
   A124       2.09132   0.00000  -0.00001   0.00000  -0.00001   2.09131
   A125       2.09496   0.00000   0.00001   0.00000   0.00001   2.09497
   A126       2.09606   0.00000   0.00000   0.00000   0.00000   2.09606
   A127       2.09111   0.00000   0.00003   0.00001   0.00004   2.09115
   A128       2.09600   0.00000  -0.00003   0.00000  -0.00004   2.09596
   A129       2.10218   0.00000   0.00000   0.00000   0.00000   2.10218
   A130       2.08256   0.00000  -0.00001   0.00000  -0.00001   2.08255
   A131       2.09845   0.00000   0.00000   0.00000   0.00001   2.09845
   A132       2.09165   0.00000  -0.00001   0.00000  -0.00001   2.09164
   A133       2.09550   0.00000   0.00000   0.00000   0.00000   2.09550
   A134       2.09604   0.00000   0.00001   0.00000   0.00001   2.09605
   A135       2.11006   0.00000  -0.00001   0.00000  -0.00001   2.11004
   A136       2.11163   0.00000   0.00002   0.00000   0.00002   2.11166
   A137       2.06079   0.00000  -0.00001   0.00000  -0.00001   2.06078
    D1        2.41453   0.00000  -0.00019   0.00006  -0.00013   2.41440
    D2       -0.63359   0.00001   0.00015   0.00009   0.00024  -0.63335
    D3       -1.66901   0.00000  -0.00023   0.00012  -0.00011  -1.66913
    D4        1.56605   0.00001   0.00011   0.00014   0.00026   1.56631
    D5        0.37190   0.00000  -0.00024   0.00009  -0.00015   0.37175
    D6       -2.67622   0.00001   0.00010   0.00012   0.00022  -2.67600
    D7       -0.58604   0.00000   0.00015  -0.00031  -0.00016  -0.58619
    D8        2.46970  -0.00001   0.00006  -0.00034  -0.00029   2.46941
    D9       -2.79914   0.00001   0.00020  -0.00029  -0.00009  -2.79923
   D10        0.25660   0.00001   0.00011  -0.00032  -0.00022   0.25638
   D11        1.45267  -0.00002   0.00017  -0.00034  -0.00017   1.45250
   D12       -1.77477  -0.00002   0.00007  -0.00038  -0.00030  -1.77508
   D13        2.12184   0.00002  -0.00045  -0.00050  -0.00096   2.12088
   D14       -2.28624  -0.00001  -0.00027  -0.00061  -0.00087  -2.28711
   D15       -0.04679   0.00000  -0.00015  -0.00053  -0.00068  -0.04747
   D16       -1.57046  -0.00001  -0.00099   0.00000  -0.00099  -1.57145
   D17        2.89191   0.00000  -0.00120   0.00005  -0.00114   2.89077
   D18        0.55202   0.00000  -0.00111   0.00002  -0.00108   0.55094
   D19        0.06842  -0.00002   0.00001   0.00112   0.00114   0.06955
   D20        1.93719   0.00002   0.00028   0.00129   0.00157   1.93876
   D21       -2.05926  -0.00001  -0.00005   0.00120   0.00116  -2.05810
   D22        1.92219  -0.00003   0.00025  -0.00013   0.00012   1.92231
   D23       -2.23250  -0.00005   0.00023  -0.00011   0.00013  -2.23237
   D24       -0.11684  -0.00002   0.00021  -0.00009   0.00013  -0.11671
   D25        2.55210   0.00001   0.00070   0.00105   0.00176   2.55386
   D26       -1.74394   0.00001   0.00069   0.00106   0.00175  -1.74219
   D27        0.41437   0.00001   0.00071   0.00109   0.00181   0.41617
   D28       -0.13844   0.00000   0.00029   0.00005   0.00034  -0.13810
   D29        2.96256   0.00001   0.00026  -0.00008   0.00018   2.96274
   D30        0.10430   0.00001   0.00033   0.00060   0.00094   0.10524
   D31        2.20769   0.00001   0.00034   0.00060   0.00094   2.20862
   D32       -2.00769   0.00001   0.00032   0.00062   0.00094  -2.00674
   D33       -0.12629  -0.00001  -0.00048  -0.00087  -0.00135  -0.12765
   D34       -2.24564  -0.00001  -0.00050  -0.00086  -0.00136  -2.24700
   D35        1.99093  -0.00001  -0.00051  -0.00089  -0.00140   1.98953
   D36        1.14712   0.00003   0.00030  -0.00035  -0.00005   1.14707
   D37       -2.98576   0.00002   0.00028  -0.00044  -0.00015  -2.98591
   D38       -0.94671   0.00000   0.00026  -0.00039  -0.00013  -0.94684
   D39       -2.08614   0.00002  -0.00003  -0.00037  -0.00040  -2.08654
   D40        0.06417   0.00001  -0.00005  -0.00046  -0.00051   0.06366
   D41        2.10321  -0.00001  -0.00007  -0.00041  -0.00048   2.10273
   D42       -1.89367   0.00000  -0.00022   0.00001  -0.00020  -1.89387
   D43        0.23770   0.00000  -0.00016   0.00004  -0.00013   0.23758
   D44        2.25672  -0.00001  -0.00017  -0.00001  -0.00019   2.25653
   D45        1.33074   0.00000   0.00009   0.00004   0.00013   1.33087
   D46       -2.82107   0.00001   0.00015   0.00006   0.00021  -2.82086
   D47       -0.80205   0.00000   0.00013   0.00001   0.00014  -0.80191
   D48       -1.39306   0.00002   0.00048   0.00040   0.00089  -1.39218
   D49        2.71247   0.00001   0.00046   0.00030   0.00076   2.71322
   D50        0.66739   0.00001   0.00046   0.00031   0.00077   0.66816
   D51        1.32189   0.00001   0.00017  -0.00041  -0.00024   1.32165
   D52       -0.85576   0.00000   0.00015  -0.00052  -0.00037  -0.85613
   D53       -2.90084   0.00000   0.00015  -0.00050  -0.00035  -2.90119
   D54        2.92989  -0.00001  -0.00020  -0.00043  -0.00063   2.92926
   D55       -0.25686   0.00000  -0.00023  -0.00058  -0.00081  -0.25767
   D56        0.21279   0.00000   0.00013   0.00038   0.00050   0.21329
   D57       -2.97397   0.00001   0.00009   0.00024   0.00033  -2.97364
   D58        2.94046   0.00000   0.00008   0.00015   0.00023   2.94068
   D59       -0.24231   0.00000   0.00010   0.00017   0.00027  -0.24204
   D60        0.25501   0.00000  -0.00014  -0.00015  -0.00029   0.25472
   D61       -2.92776   0.00000  -0.00012  -0.00012  -0.00024  -2.92800
   D62        0.99579   0.00000  -0.00035   0.00013  -0.00022   0.99557
   D63       -3.08424   0.00001  -0.00035   0.00021  -0.00014  -3.08438
   D64       -1.05928   0.00001  -0.00035   0.00021  -0.00014  -1.05942
   D65       -1.14650   0.00000  -0.00035   0.00015  -0.00020  -1.14670
   D66        1.05664   0.00000  -0.00034   0.00023  -0.00011   1.05653
   D67        3.08160   0.00000  -0.00035   0.00024  -0.00011   3.08149
   D68        3.05799  -0.00001  -0.00028   0.00009  -0.00019   3.05780
   D69       -1.02205  -0.00001  -0.00027   0.00017  -0.00010  -1.02215
   D70        1.00291   0.00000  -0.00028   0.00018  -0.00010   1.00281
   D71        0.89389   0.00002   0.00006   0.00049   0.00055   0.89444
   D72       -1.26291   0.00002   0.00005   0.00055   0.00060  -1.26230
   D73        3.00962   0.00003   0.00007   0.00052   0.00059   3.01021
   D74        3.00727   0.00000   0.00004   0.00054   0.00058   3.00785
   D75        0.85047   0.00000   0.00004   0.00060   0.00064   0.85111
   D76       -1.16019   0.00001   0.00006   0.00057   0.00062  -1.15957
   D77       -1.22069  -0.00001   0.00001   0.00053   0.00054  -1.22015
   D78        2.90570  -0.00001   0.00000   0.00059   0.00059   2.90629
   D79        0.89504   0.00000   0.00002   0.00056   0.00058   0.89562
   D80       -1.22016   0.00000   0.00002  -0.00040  -0.00038  -1.22054
   D81        0.92676   0.00000   0.00000  -0.00037  -0.00037   0.92639
   D82        2.97013   0.00000   0.00002  -0.00038  -0.00036   2.96977
   D83        2.82939  -0.00001  -0.00001  -0.00050  -0.00050   2.82889
   D84       -1.30688   0.00000  -0.00003  -0.00046  -0.00049  -1.30737
   D85        0.73649   0.00000  -0.00001  -0.00047  -0.00048   0.73601
   D86        0.81202   0.00000   0.00003  -0.00046  -0.00043   0.81159
   D87        2.95894   0.00000   0.00000  -0.00042  -0.00042   2.95852
   D88       -1.28088   0.00000   0.00002  -0.00043  -0.00041  -1.28129
   D89        1.46906   0.00000  -0.00024  -0.00019  -0.00043   1.46862
   D90       -2.69015   0.00000  -0.00024  -0.00021  -0.00045  -2.69060
   D91       -0.61887   0.00000  -0.00029  -0.00019  -0.00048  -0.61935
   D92       -0.66165   0.00000  -0.00029  -0.00017  -0.00046  -0.66211
   D93        1.46233   0.00000  -0.00028  -0.00019  -0.00047   1.46186
   D94       -2.74958   0.00000  -0.00033  -0.00017  -0.00050  -2.75008
   D95       -2.67945   0.00000  -0.00023  -0.00020  -0.00043  -2.67988
   D96       -0.55547   0.00000  -0.00022  -0.00022  -0.00044  -0.55591
   D97        1.51581   0.00000  -0.00027  -0.00020  -0.00047   1.51534
   D98       -1.22353   0.00000  -0.00032   0.00018  -0.00014  -1.22367
   D99        1.93464   0.00000  -0.00035   0.00018  -0.00017   1.93447
   D100       2.90965   0.00000  -0.00032   0.00012  -0.00019   2.90945
   D101      -0.21537   0.00000  -0.00035   0.00013  -0.00022  -0.21560
   D102       0.85350   0.00000  -0.00034   0.00019  -0.00015   0.85336
   D103      -2.27152   0.00000  -0.00037   0.00019  -0.00018  -2.27169
   D104      -0.98783   0.00000  -0.00036  -0.00017  -0.00054  -0.98837
   D105      -3.07452   0.00000  -0.00040  -0.00016  -0.00056  -3.07508
   D106       1.11470   0.00000  -0.00039  -0.00015  -0.00054   1.11416
   D107      -3.10017   0.00000  -0.00034  -0.00019  -0.00053  -3.10070
   D108       1.09633   0.00000  -0.00038  -0.00018  -0.00055   1.09577
   D109      -0.99764   0.00000  -0.00037  -0.00017  -0.00054  -0.99818
   D110       1.10536   0.00000  -0.00037  -0.00015  -0.00052   1.10484
   D111      -0.98132   0.00000  -0.00041  -0.00014  -0.00054  -0.98187
   D112      -3.07529   0.00000  -0.00040  -0.00013  -0.00053  -3.07582
   D113       1.10242   0.00000  -0.00010  -0.00003  -0.00012   1.10230
   D114      -3.08868   0.00000  -0.00010  -0.00003  -0.00013  -3.08881
   D115      -0.99885   0.00000  -0.00009  -0.00004  -0.00013  -0.99898
   D116      -3.05255   0.00000  -0.00007  -0.00002  -0.00009  -3.05265
   D117      -0.96046   0.00000  -0.00008  -0.00003  -0.00010  -0.96057
   D118       1.12936   0.00000  -0.00007  -0.00003  -0.00010   1.12926
   D119      -0.97462   0.00000  -0.00001  -0.00007  -0.00008  -0.97470
   D120       1.11747   0.00000  -0.00002  -0.00007  -0.00009   1.11738
   D121      -3.07589   0.00000  -0.00001  -0.00008  -0.00009  -3.07598
   D122      -3.12818   0.00000  -0.00004   0.00000  -0.00004  -3.12822
   D123       0.01462   0.00000  -0.00005   0.00001  -0.00004   0.01458
   D124      -0.00296   0.00000  -0.00001   0.00000  -0.00001  -0.00298
   D125       3.13983   0.00000  -0.00002   0.00001  -0.00001   3.13982
   D126       3.12718   0.00000   0.00004   0.00000   0.00004   3.12721
   D127      -0.01596   0.00000   0.00005  -0.00002   0.00003  -0.01593
   D128       0.00204   0.00000   0.00001   0.00000   0.00001   0.00205
   D129      -3.14110   0.00000   0.00002  -0.00002   0.00000  -3.14109
   D130       2.00071   0.00001  -0.00020  -0.00034  -0.00054   2.00018
   D131      -0.10022   0.00000  -0.00025  -0.00034  -0.00060  -0.10082
   D132      -2.18782   0.00000  -0.00021  -0.00037  -0.00058  -2.18839
   D133      -0.03210   0.00000  -0.00022  -0.00040  -0.00062  -0.03271
   D134      -2.13304   0.00000  -0.00027  -0.00041  -0.00068  -2.13371
   D135       2.06256   0.00000  -0.00023  -0.00043  -0.00066   2.06190
   D136      -2.16702   0.00000  -0.00029  -0.00043  -0.00073  -2.16775
   D137       2.01523   0.00000  -0.00034  -0.00044  -0.00079   2.01444
   D138      -0.07237   0.00000  -0.00030  -0.00047  -0.00077  -0.07313
   D139      -2.04086   0.00000  -0.00001  -0.00007  -0.00008  -2.04094
   D140       2.19323   0.00000   0.00001  -0.00002  -0.00001   2.19322
   D141       0.02946   0.00000   0.00002  -0.00004  -0.00002   0.02945
   D142      -0.04081   0.00000  -0.00006  -0.00010  -0.00016  -0.04097
   D143      -2.08990   0.00000  -0.00004  -0.00005  -0.00009  -2.08999
   D144       2.02951   0.00000  -0.00003  -0.00007  -0.00009   2.02941
   D145       2.09972   0.00000   0.00003  -0.00006  -0.00003   2.09969
   D146       0.05062   0.00000   0.00005  -0.00001   0.00004   0.05066
   D147      -2.11315   0.00000   0.00006  -0.00003   0.00003  -2.11311
   D148       3.07140   0.00000  -0.00010  -0.00004  -0.00014   3.07126
   D149      -0.04652   0.00000  -0.00009  -0.00005  -0.00015  -0.04667
   D150       0.01196   0.00000  -0.00001  -0.00001  -0.00002   0.01194
   D151      -3.10597   0.00000   0.00000  -0.00002  -0.00002  -3.10599
   D152      -3.06941   0.00000   0.00013   0.00005   0.00018  -3.06923
   D153       0.06295   0.00000   0.00016   0.00002   0.00018   0.06312
   D154      -0.01169   0.00000   0.00003   0.00002   0.00005  -0.01164
   D155       3.12066  -0.00001   0.00006  -0.00001   0.00005   3.12071
   D156       0.09507   0.00000   0.00042   0.00077   0.00120   0.09626
   D157       2.14877   0.00000   0.00040   0.00072   0.00112   2.14989
   D158      -1.97177   0.00000   0.00041   0.00074   0.00115  -1.97062
   D159       2.19116   0.00000   0.00047   0.00079   0.00125   2.19241
   D160      -2.03832   0.00000   0.00045   0.00073   0.00118  -2.03714
   D161       0.12432   0.00000   0.00045   0.00076   0.00121   0.12553
   D162      -1.98628   0.00000   0.00045   0.00082   0.00127  -1.98501
   D163       0.06742   0.00000   0.00043   0.00077   0.00120   0.06862
   D164       2.23007   0.00000   0.00044   0.00079   0.00123   2.23130
   D165       0.00187   0.00000   0.00001   0.00000   0.00001   0.00188
   D166      -3.13810   0.00000   0.00002   0.00000   0.00002  -3.13808
   D167      -3.14093   0.00000   0.00001   0.00000   0.00001  -3.14092
   D168       0.00229   0.00000   0.00003   0.00000   0.00002   0.00231
   D169      -0.00002   0.00000   0.00000   0.00000   0.00000  -0.00002
   D170       3.13972   0.00000   0.00000   0.00000   0.00000   3.13972
   D171      -3.14008   0.00000  -0.00001   0.00002   0.00001  -3.14007
   D172      -0.00033   0.00000  -0.00001   0.00002   0.00001  -0.00032
   D173      -0.00156   0.00000  -0.00002  -0.00001  -0.00002  -0.00158
   D174      -3.13744   0.00000  -0.00001   0.00002   0.00000  -3.13744
   D175       3.11625   0.00000  -0.00002   0.00000  -0.00002   3.11623
   D176      -0.01963   0.00000  -0.00002   0.00002   0.00000  -0.01962
   D177       0.00108   0.00000  -0.00003  -0.00002  -0.00005   0.00103
   D178      -3.14074   0.00000  -0.00004  -0.00003  -0.00007  -3.14081
   D179      -3.13137   0.00001  -0.00006   0.00002  -0.00004  -3.13141
   D180       0.01000   0.00000  -0.00007   0.00000  -0.00007   0.00993
   D181       0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
   D182      -3.14035   0.00000   0.00001   0.00000   0.00001  -3.14034
   D183       3.14014   0.00000  -0.00001   0.00000  -0.00001   3.14013
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00039
   D185      -0.00109   0.00000  -0.00001   0.00000  -0.00001  -0.00110
   D186       3.13943   0.00000  -0.00001   0.00000  -0.00001   3.13941
   D187      -3.14083   0.00000   0.00000   0.00000  -0.00001  -3.14084
   D188      -0.00031   0.00000  -0.00001   0.00000  -0.00001  -0.00032
   D189       3.09237   0.00000   0.00004   0.00004   0.00008   3.09245
   D190      -0.00921   0.00000   0.00002   0.00001   0.00003  -0.00918
   D191      -0.05495   0.00000   0.00004   0.00001   0.00005  -0.05490
   D192       3.12665   0.00000   0.00002  -0.00001   0.00000   3.12666
   D193      -3.09209   0.00000  -0.00002  -0.00002  -0.00004  -3.09213
   D194       0.00946   0.00000   0.00000   0.00000   0.00000   0.00946
   D195       0.04973   0.00000   0.00000  -0.00001  -0.00001   0.04971
   D196      -3.13191   0.00000   0.00002   0.00002   0.00003  -3.13188
         Item               Value     Threshold  Converged?
 Maximum Force            0.000096     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.008435     0.001800     NO 
 RMS     Displacement     0.001397     0.001200     NO 
 Predicted change in Energy=-1.226727D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.282453   -1.779276   -0.560864
      2         15           0       -0.414939   -1.250488    2.560541
      3          8           0        0.130722   -0.990376    1.055321
      4          8           0        3.807231   -0.363028   -0.517729
      5          8           0        7.185600   -0.349337   -0.681327
      6          8           0       -4.064741   -2.500041   -1.489454
      7          8           0       -3.227294   -2.347753    0.735412
      8          8           0       -0.902430   -2.753010    2.529043
      9          8           0        0.953852   -1.304280    3.344898
     10          8           0        2.896141    0.080921    1.512198
     11          8           0       -1.436582   -0.276439    2.924096
     12          7           0       -1.750090   -1.629064   -1.142397
     13          7           0        1.839821    0.804816   -0.473578
     14          7           0       -5.433264    3.676424   -0.250803
     15          6           0       -0.452391    0.041616    0.300845
     16          6           0        0.590012    1.197209    0.136055
     17          6           0       -0.920709   -0.460821   -1.085687
     18          6           0       -1.201946   -2.743777   -1.886115
     19          6           0       -0.072237    2.364717   -0.619427
     20          6           0       -0.100764   -3.547884   -1.174058
     21          6           0        0.679648    3.637052   -0.448801
     22          6           0        4.982964   -0.846549    0.154758
     23          6           0       -3.834153   -0.216166   -0.462450
     24          6           0       -0.705227   -4.590284   -0.258799
     25          6           0        0.784121   -4.207650   -2.211259
     26          6           0        5.484816   -2.052975   -0.645995
     27          6           0        2.809559    0.172407    0.273542
     28          6           0        6.097707    0.205708    0.058611
     29          6           0        6.837485   -1.634363   -1.207704
     30          6           0        0.687553    4.287236    0.791803
     31          6           0        1.367712    4.206014   -1.525941
     32          6           0       -4.363483    0.417309   -1.600161
     33          6           0       -3.887255    0.481141    0.757277
     34          6           0        1.377429    5.487231    0.951140
     35          6           0        2.056380    5.407626   -1.363929
     36          6           0       -4.907862    1.684854   -1.546495
     37          6           0       -4.426196    1.751546    0.843772
     38          6           0        2.063032    6.049447   -0.126152
     39          6           0       -4.948001    2.392722   -0.312277
     40          1           0       -1.337843    0.466145    0.867035
     41          1           0        0.844236    1.563903    1.179499
     42          1           0       -0.002957   -0.641755   -1.714544
     43          1           0       -1.494205    0.400769   -1.545654
     44          1           0       -2.047239   -3.448047   -2.148054
     45          1           0       -0.785685   -2.355982   -2.862060
     46          1           0       -0.170434    2.118786   -1.710433
     47          1           0       -1.109722    2.491735   -0.205782
     48          1           0        0.529492   -2.846271   -0.555938
     49          1           0        1.849739    0.653391   -1.456455
     50          1           0        4.744846   -1.108266    1.218617
     51          1           0       -1.392611   -4.110966    0.481865
     52          1           0        0.099879   -5.120966    0.304262
     53          1           0       -1.282951   -5.345312   -0.845098
     54          1           0        1.305522   -3.439609   -2.831695
     55          1           0        1.555195   -4.839421   -1.707989
     56          1           0        0.180338   -4.859975   -2.887399
     57          1           0        4.769063   -2.309677   -1.465869
     58          1           0        5.583197   -2.942117    0.023064
     59          1           0        6.499519    0.475630    1.068298
     60          1           0        5.751418    1.124549   -0.480613
     61          1           0        7.659830   -2.332016   -0.904725
     62          1           0        6.814630   -1.540033   -2.324066
     63          1           0        0.147073    3.846484    1.643387
     64          1           0        1.367819    3.704264   -2.504864
     65          1           0       -4.361703   -0.128939   -2.561446
     66          1           0       -3.496764    0.004071    1.681152
     67          1           0        1.381815    5.990324    1.929405
     68          1           0        2.596403    5.847681   -2.215140
     69          1           0       -5.315407    2.144071   -2.459087
     70          1           0       -4.447662    2.262808    1.818428
     71          1           0        2.608131    6.996035    0.001251
     72          1           0       -1.821039   -2.906027    2.281370
     73          1           0        1.756699   -1.127353    2.846783
     74          1           0       -5.607642    4.074181    0.639299
     75          1           0       -5.952074    4.024949   -1.018621
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991508      0.0669772      0.0491855
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2744.0055485600 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692684694021     A.U. after   10 cycles
             Convg  =    0.4505D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000005406    0.000021752    0.000008832
      2       15           0.000023240   -0.000031970   -0.000004158
      3        8           0.000010575   -0.000005356    0.000026952
      4        8          -0.000003667    0.000031084   -0.000015146
      5        8          -0.000011549    0.000017500    0.000021377
      6        8          -0.000005993   -0.000002637    0.000003773
      7        8           0.000005069   -0.000016093   -0.000009671
      8        8          -0.000026652    0.000022330    0.000005286
      9        8           0.000001768    0.000013252   -0.000000482
     10        8           0.000004926   -0.000000003   -0.000020656
     11        8          -0.000010224    0.000000091   -0.000007644
     12        7           0.000010135   -0.000003458   -0.000024670
     13        7           0.000000261   -0.000003553    0.000020209
     14        7           0.000001524    0.000017457   -0.000001555
     15        6          -0.000006921   -0.000026765   -0.000013997
     16        6           0.000008692    0.000002031    0.000002665
     17        6          -0.000001250    0.000004017    0.000014660
     18        6          -0.000007283    0.000003810   -0.000002204
     19        6           0.000009261    0.000002175   -0.000006452
     20        6          -0.000000858   -0.000008185   -0.000007994
     21        6          -0.000008899    0.000001916    0.000000488
     22        6           0.000008453   -0.000022868   -0.000008153
     23        6           0.000009857   -0.000012933   -0.000020870
     24        6           0.000014586    0.000003495    0.000001143
     25        6           0.000005863   -0.000007099    0.000003293
     26        6           0.000003317    0.000006789    0.000005085
     27        6          -0.000008663   -0.000011385    0.000035195
     28        6          -0.000006649   -0.000000752    0.000001490
     29        6           0.000006335   -0.000008865   -0.000013729
     30        6           0.000003072    0.000003225    0.000001100
     31        6           0.000002330    0.000001301   -0.000002903
     32        6          -0.000002581    0.000001942    0.000010026
     33        6          -0.000003321    0.000000973    0.000004899
     34        6          -0.000002505   -0.000002807   -0.000000383
     35        6           0.000000390    0.000000166    0.000001542
     36        6          -0.000002481   -0.000007686    0.000009170
     37        6          -0.000003012    0.000000671   -0.000001049
     38        6           0.000000094    0.000000404    0.000000369
     39        6           0.000003147   -0.000007350   -0.000006622
     40        1          -0.000010767   -0.000000953    0.000007998
     41        1          -0.000001150   -0.000001237    0.000003232
     42        1          -0.000010831    0.000004496   -0.000008237
     43        1          -0.000005882    0.000006646    0.000002314
     44        1           0.000001176    0.000005454    0.000003445
     45        1          -0.000003975   -0.000001483    0.000004824
     46        1           0.000001189    0.000004187    0.000011953
     47        1           0.000000873   -0.000001419   -0.000007492
     48        1           0.000003468   -0.000003173    0.000000480
     49        1           0.000002694    0.000001770   -0.000021276
     50        1           0.000002070    0.000005571    0.000001802
     51        1          -0.000002951   -0.000001446    0.000003325
     52        1           0.000000612    0.000003097    0.000002397
     53        1          -0.000003959   -0.000000075    0.000000074
     54        1          -0.000000455   -0.000000622   -0.000002286
     55        1          -0.000002613    0.000002124   -0.000000768
     56        1          -0.000000615    0.000002146   -0.000001617
     57        1           0.000000317   -0.000002877   -0.000003656
     58        1          -0.000003723   -0.000008776    0.000001451
     59        1          -0.000000201   -0.000002105   -0.000006144
     60        1           0.000008690    0.000001582   -0.000003697
     61        1          -0.000001881   -0.000002322   -0.000001711
     62        1           0.000003394   -0.000001808    0.000006034
     63        1           0.000000151    0.000002777    0.000001731
     64        1          -0.000000060    0.000001617    0.000001745
     65        1          -0.000000196    0.000001016    0.000000113
     66        1           0.000006608   -0.000000226    0.000003221
     67        1           0.000001042    0.000000624   -0.000000407
     68        1          -0.000000238   -0.000000648    0.000000245
     69        1          -0.000000023    0.000001896    0.000000305
     70        1           0.000001084    0.000000199    0.000000111
     71        1           0.000000257    0.000000465   -0.000000279
     72        1          -0.000000517   -0.000000840    0.000001821
     73        1          -0.000005806    0.000005338   -0.000007933
     74        1          -0.000001894    0.000000938   -0.000001796
     75        1          -0.000001678    0.000001450   -0.000000536
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000035195 RMS     0.000008617

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000078109 RMS     0.000008735
 Search for a local minimum.
 Step number  51 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51
 DE= -1.66D-07 DEPred=-1.23D-07 R= 1.35D+00
 Trust test= 1.35D+00 RLast= 7.86D-03 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00080   0.00139   0.00234   0.00257   0.00282
     Eigenvalues ---    0.00298   0.00372   0.00401   0.00459   0.00666
     Eigenvalues ---    0.00830   0.00886   0.00911   0.01058   0.01238
     Eigenvalues ---    0.01324   0.01503   0.01553   0.01567   0.01696
     Eigenvalues ---    0.01942   0.01959   0.01995   0.02071   0.02148
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02159   0.02160
     Eigenvalues ---    0.02161   0.02176   0.02194   0.02269   0.02390
     Eigenvalues ---    0.02688   0.02970   0.03449   0.03618   0.03997
     Eigenvalues ---    0.04161   0.04195   0.04440   0.04696   0.04788
     Eigenvalues ---    0.04865   0.05058   0.05094   0.05190   0.05315
     Eigenvalues ---    0.05419   0.05434   0.05580   0.05597   0.05617
     Eigenvalues ---    0.05642   0.05677   0.05727   0.05766   0.05881
     Eigenvalues ---    0.05981   0.06296   0.06540   0.06625   0.06683
     Eigenvalues ---    0.07263   0.07377   0.08518   0.08628   0.09336
     Eigenvalues ---    0.10072   0.10295   0.10615   0.10937   0.11223
     Eigenvalues ---    0.11550   0.11635   0.11715   0.11930   0.12808
     Eigenvalues ---    0.13333   0.13679   0.13808   0.14322   0.15149
     Eigenvalues ---    0.15347   0.15915   0.15954   0.15977   0.15986
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16003   0.16012   0.16024   0.16039
     Eigenvalues ---    0.16061   0.16122   0.16141   0.16264   0.16380
     Eigenvalues ---    0.16624   0.16837   0.17873   0.18071   0.18429
     Eigenvalues ---    0.19835   0.20608   0.20733   0.21292   0.21997
     Eigenvalues ---    0.22001   0.22010   0.22067   0.22383   0.22656
     Eigenvalues ---    0.22936   0.23413   0.23559   0.23793   0.24641
     Eigenvalues ---    0.24719   0.24954   0.25008   0.25119   0.25710
     Eigenvalues ---    0.26537   0.27513   0.29016   0.29225   0.29630
     Eigenvalues ---    0.30067   0.30904   0.31055   0.31772   0.32252
     Eigenvalues ---    0.32390   0.33399   0.33838   0.33905   0.34017
     Eigenvalues ---    0.34063   0.34093   0.34138   0.34183   0.34214
     Eigenvalues ---    0.34221   0.34227   0.34234   0.34263   0.34337
     Eigenvalues ---    0.34373   0.34379   0.34406   0.34430   0.34495
     Eigenvalues ---    0.34667   0.34814   0.34988   0.35107   0.35162
     Eigenvalues ---    0.35178   0.35197   0.35236   0.35257   0.35273
     Eigenvalues ---    0.35278   0.35365   0.35670   0.35916   0.36309
     Eigenvalues ---    0.38723   0.39007   0.39306   0.42092   0.42100
     Eigenvalues ---    0.42375   0.42817   0.43688   0.44899   0.45466
     Eigenvalues ---    0.45693   0.45752   0.46031   0.46352   0.46372
     Eigenvalues ---    0.46476   0.46513   0.46591   0.46728   0.46899
     Eigenvalues ---    0.47209   0.48063   0.49067   0.49562   0.50327
     Eigenvalues ---    0.51294   0.52369   0.54034   0.57495   0.60828
     Eigenvalues ---    0.66074   0.73240   0.75623   0.81875   0.87346
     Eigenvalues ---    0.93366   0.96281   0.98486   1.944901000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    51   50   49   48   47
 RFO step:  Lambda=-4.39983922D-08.
 DIIS coeffs:      1.53160     -0.28923     -0.36323      0.03485      0.08600
 Iteration  1 RMS(Cart)=  0.00163241 RMS(Int)=  0.00000114
 Iteration  2 RMS(Cart)=  0.00000168 RMS(Int)=  0.00000005
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66830  -0.00001   0.00002   0.00000   0.00002   2.66832
    R2        2.67684  -0.00002   0.00005   0.00000   0.00005   2.67689
    R3        3.11024   0.00001  -0.00005   0.00003  -0.00003   3.11021
    R4        3.13795   0.00000   0.00002  -0.00001   0.00001   3.13796
    R5        3.06526  -0.00001   0.00004  -0.00002   0.00001   3.06527
    R6        2.98566   0.00000   0.00000   0.00001   0.00000   2.98566
    R7        2.98295   0.00001  -0.00004   0.00001  -0.00002   2.98293
    R8        2.75453  -0.00001   0.00002  -0.00001   0.00001   2.75454
    R9        2.65522   0.00001  -0.00001   0.00001   0.00001   2.65523
   R10        2.71778  -0.00002   0.00001   0.00000   0.00001   2.71778
   R11        2.61039   0.00001  -0.00002   0.00002   0.00000   2.61039
   R12        2.69847   0.00000   0.00001   0.00000   0.00001   2.69848
   R13        2.70538   0.00000   0.00001   0.00000   0.00001   2.70539
   R14        1.82101   0.00000   0.00000   0.00001   0.00000   1.82102
   R15        1.81648   0.00001  -0.00003   0.00001  -0.00002   1.81646
   R16        2.35279  -0.00002  -0.00001  -0.00001  -0.00002   2.35277
   R17        2.70955   0.00001   0.00003   0.00001   0.00003   2.70959
   R18        2.73597   0.00000  -0.00002   0.00000  -0.00002   2.73595
   R19        2.73041   0.00000   0.00000   0.00004   0.00005   2.73045
   R20        2.60379   0.00000   0.00001   0.00006   0.00007   2.60386
   R21        1.87937   0.00002   0.00003   0.00004   0.00007   1.87944
   R22        2.59598  -0.00002   0.00000  -0.00006  -0.00006   2.59593
   R23        1.87159   0.00000   0.00000  -0.00001  -0.00001   1.87158
   R24        1.87090   0.00000   0.00000  -0.00001  -0.00001   1.87089
   R25        2.95738  -0.00002   0.00001  -0.00003  -0.00002   2.95736
   R26        2.92403   0.00002   0.00004   0.00000   0.00004   2.92408
   R27        2.14200   0.00000  -0.00003   0.00001  -0.00002   2.14199
   R28        2.91067  -0.00001   0.00002  -0.00005  -0.00002   2.91065
   R29        2.14454   0.00000  -0.00001   0.00001   0.00000   2.14454
   R30        2.13000   0.00001   0.00001   0.00002   0.00003   2.13003
   R31        2.14032  -0.00001  -0.00001  -0.00002  -0.00003   2.14029
   R32        2.90687  -0.00002   0.00001  -0.00005  -0.00004   2.90684
   R33        2.13725   0.00000   0.00001   0.00000   0.00001   2.13726
   R34        2.13474   0.00000   0.00000   0.00000   0.00000   2.13474
   R35        2.81137   0.00000   0.00001  -0.00003  -0.00001   2.81135
   R36        2.12156  -0.00001   0.00001  -0.00001   0.00000   2.12156
   R37        2.12425   0.00000   0.00002   0.00000   0.00002   2.12427
   R38        2.85947   0.00001  -0.00001   0.00002   0.00001   2.85948
   R39        2.86223   0.00000   0.00001   0.00000   0.00000   2.86224
   R40        2.13092   0.00000  -0.00001   0.00000  -0.00001   2.13091
   R41        2.64690   0.00000   0.00000   0.00000   0.00000   2.64690
   R42        2.64385   0.00000   0.00001  -0.00001   0.00000   2.64385
   R43        2.89599  -0.00001   0.00002   0.00000   0.00002   2.89600
   R44        2.90253   0.00000   0.00000   0.00001   0.00001   2.90254
   R45        2.11868   0.00000  -0.00003   0.00001  -0.00002   2.11866
   R46        2.65630  -0.00001   0.00001  -0.00001   0.00000   2.65631
   R47        2.65693   0.00000   0.00000   0.00001   0.00001   2.65694
   R48        2.11348   0.00000   0.00001   0.00001   0.00002   2.11349
   R49        2.11012   0.00000   0.00000   0.00000   0.00000   2.11012
   R50        2.11073   0.00000   0.00000   0.00000   0.00000   2.11073
   R51        2.10998   0.00000   0.00000   0.00000   0.00000   2.10998
   R52        2.11021   0.00000   0.00000   0.00001   0.00000   2.11022
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87863   0.00000   0.00000   0.00002   0.00002   2.87865
   R55        2.11311   0.00000   0.00000   0.00000   0.00000   2.11311
   R56        2.11100  -0.00001   0.00001  -0.00001   0.00000   2.11100
   R57        2.11597   0.00000   0.00000  -0.00001  -0.00001   2.11596
   R58        2.11696   0.00000   0.00000   0.00000   0.00000   2.11696
   R59        2.11680   0.00000   0.00000   0.00000  -0.00001   2.11679
   R60        2.11758   0.00000   0.00001   0.00000   0.00000   2.11758
   R61        2.63297   0.00000   0.00000   0.00000   0.00000   2.63297
   R62        2.08005   0.00000   0.00001   0.00000   0.00001   2.08007
   R63        2.63506   0.00000   0.00000   0.00000   0.00000   2.63506
   R64        2.07874   0.00000   0.00000   0.00000   0.00000   2.07874
   R65        2.60885   0.00000  -0.00001  -0.00001  -0.00002   2.60883
   R66        2.08937   0.00000   0.00000   0.00000   0.00000   2.08937
   R67        2.61293  -0.00001   0.00001  -0.00002  -0.00001   2.61292
   R68        2.09889   0.00000   0.00002   0.00000   0.00002   2.09891
   R69        2.63662   0.00000   0.00000   0.00000   0.00000   2.63663
   R70        2.07881   0.00000   0.00000   0.00000   0.00000   2.07881
   R71        2.63484   0.00000   0.00000   0.00000   0.00000   2.63485
   R72        2.07856   0.00000   0.00000   0.00000   0.00000   2.07856
   R73        2.68978  -0.00001   0.00003  -0.00002   0.00002   2.68979
   R74        2.07853   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68570   0.00000   0.00000  -0.00001  -0.00001   2.68569
   R76        2.08025   0.00000   0.00000   0.00000   0.00000   2.08025
   R77        2.07818   0.00000   0.00000   0.00000   0.00000   2.07817
    A1        2.00262   0.00000   0.00001   0.00000   0.00001   2.00263
    A2        1.90714  -0.00001  -0.00005   0.00000  -0.00005   1.90710
    A3        1.91284   0.00000   0.00003   0.00000   0.00002   1.91286
    A4        1.90044   0.00001   0.00003  -0.00001   0.00002   1.90047
    A5        1.91397  -0.00001  -0.00007  -0.00002  -0.00010   1.91387
    A6        1.81766   0.00001   0.00006   0.00004   0.00010   1.81776
    A7        1.81089   0.00003   0.00023   0.00012   0.00035   1.81125
    A8        1.74656  -0.00001   0.00008  -0.00011  -0.00002   1.74654
    A9        1.93914  -0.00001  -0.00009  -0.00003  -0.00012   1.93902
   A10        1.81837  -0.00004  -0.00013  -0.00010  -0.00023   1.81814
   A11        2.00888   0.00002  -0.00020  -0.00001  -0.00021   2.00867
   A12        2.10205   0.00001   0.00016   0.00013   0.00028   2.10233
   A13        2.06741   0.00006  -0.00003   0.00005   0.00002   2.06743
   A14        2.04082  -0.00002  -0.00009  -0.00004  -0.00012   2.04070
   A15        1.93282   0.00000  -0.00002  -0.00004  -0.00006   1.93276
   A16        2.03786   0.00000  -0.00003   0.00001  -0.00002   2.03784
   A17        2.04934   0.00000   0.00003   0.00000   0.00003   2.04937
   A18        2.21296   0.00002  -0.00008   0.00006  -0.00002   2.21294
   A19        2.05299  -0.00001   0.00008  -0.00002   0.00006   2.05305
   A20        2.01378  -0.00001   0.00000  -0.00002  -0.00002   2.01375
   A21        2.09977   0.00000   0.00003  -0.00007  -0.00004   2.09973
   A22        2.05665   0.00000  -0.00011  -0.00006  -0.00016   2.05649
   A23        2.04764  -0.00001  -0.00005  -0.00010  -0.00015   2.04750
   A24        2.06883   0.00000   0.00005   0.00002   0.00007   2.06890
   A25        2.07073   0.00000   0.00005   0.00002   0.00007   2.07080
   A26        2.05257   0.00000   0.00005   0.00004   0.00008   2.05266
   A27        1.89912  -0.00001   0.00006  -0.00003   0.00003   1.89915
   A28        1.94795   0.00002  -0.00002  -0.00006  -0.00008   1.94787
   A29        1.90821   0.00000  -0.00002   0.00000  -0.00002   1.90819
   A30        1.92518  -0.00002  -0.00001  -0.00001  -0.00001   1.92516
   A31        1.87168   0.00000  -0.00006  -0.00001  -0.00007   1.87160
   A32        1.91005   0.00002   0.00004   0.00011   0.00015   1.91020
   A33        2.00430   0.00000   0.00005   0.00002   0.00007   2.00437
   A34        1.95068   0.00000  -0.00002  -0.00003  -0.00005   1.95063
   A35        1.85660   0.00000  -0.00002   0.00002   0.00000   1.85660
   A36        1.90178   0.00000   0.00003  -0.00001   0.00002   1.90179
   A37        1.86606   0.00000  -0.00006   0.00000  -0.00006   1.86600
   A38        1.87798   0.00000   0.00002   0.00000   0.00002   1.87800
   A39        2.06585   0.00008   0.00001   0.00001   0.00002   2.06587
   A40        1.89454  -0.00002   0.00001  -0.00002   0.00000   1.89454
   A41        1.88688  -0.00003   0.00002   0.00000   0.00001   1.88690
   A42        1.88139  -0.00003  -0.00008  -0.00001  -0.00009   1.88131
   A43        1.84434  -0.00002   0.00006   0.00000   0.00005   1.84440
   A44        1.88369   0.00001  -0.00002   0.00003   0.00000   1.88370
   A45        2.02163   0.00000   0.00002  -0.00003  -0.00001   2.02162
   A46        1.89172   0.00000  -0.00001   0.00001   0.00000   1.89172
   A47        1.89546   0.00000   0.00000   0.00003   0.00003   1.89549
   A48        1.89308  -0.00001   0.00004  -0.00003   0.00001   1.89309
   A49        1.89186   0.00000  -0.00004   0.00000  -0.00004   1.89182
   A50        1.86406   0.00000  -0.00001   0.00003   0.00002   1.86409
   A51        1.95487  -0.00002  -0.00001  -0.00004  -0.00005   1.95482
   A52        1.92646   0.00000   0.00003  -0.00002   0.00002   1.92648
   A53        1.87757   0.00001   0.00001   0.00003   0.00004   1.87762
   A54        1.92091   0.00001   0.00000   0.00003   0.00003   1.92094
   A55        1.90457   0.00000  -0.00001   0.00001   0.00000   1.90457
   A56        1.87719  -0.00001  -0.00004   0.00000  -0.00004   1.87715
   A57        1.93279   0.00000   0.00003  -0.00002   0.00001   1.93279
   A58        1.90598   0.00000  -0.00003  -0.00002  -0.00004   1.90594
   A59        1.90562   0.00000  -0.00004  -0.00002  -0.00006   1.90556
   A60        1.92571   0.00000   0.00001   0.00003   0.00004   1.92574
   A61        1.89688   0.00000   0.00002   0.00002   0.00004   1.89692
   A62        1.89638   0.00000   0.00001   0.00001   0.00002   1.89641
   A63        2.09604  -0.00001   0.00001  -0.00001   0.00000   2.09605
   A64        2.10372   0.00000   0.00000   0.00000   0.00000   2.10372
   A65        2.08330   0.00000  -0.00001   0.00001   0.00000   2.08331
   A66        1.86299   0.00000  -0.00005  -0.00006  -0.00011   1.86288
   A67        1.91105   0.00001   0.00006   0.00010   0.00017   1.91122
   A68        1.92682   0.00000  -0.00009  -0.00005  -0.00014   1.92668
   A69        1.84309   0.00000   0.00000  -0.00001  -0.00001   1.84308
   A70        1.96232   0.00000   0.00005   0.00002   0.00007   1.96239
   A71        1.95354   0.00000   0.00002   0.00001   0.00003   1.95357
   A72        2.09597   0.00001   0.00002   0.00003   0.00006   2.09603
   A73        2.13037  -0.00001  -0.00003  -0.00003  -0.00007   2.13030
   A74        2.05378   0.00000   0.00000   0.00000   0.00000   2.05378
   A75        1.92928   0.00000   0.00000  -0.00001   0.00000   1.92928
   A76        1.92237   0.00000   0.00001   0.00001   0.00001   1.92238
   A77        1.93348   0.00000   0.00001   0.00000   0.00001   1.93350
   A78        1.88902   0.00000   0.00000  -0.00001  -0.00001   1.88901
   A79        1.89592   0.00000  -0.00001   0.00002   0.00001   1.89593
   A80        1.89269   0.00000  -0.00002  -0.00001  -0.00003   1.89266
   A81        1.93232   0.00000   0.00000   0.00000   0.00001   1.93233
   A82        1.91902   0.00000   0.00000   0.00000   0.00000   1.91902
   A83        1.93175   0.00000  -0.00002   0.00001  -0.00001   1.93175
   A84        1.89352   0.00000  -0.00001   0.00000  -0.00001   1.89351
   A85        1.89424   0.00000   0.00001   0.00000   0.00001   1.89424
   A86        1.89200   0.00000   0.00001  -0.00001   0.00000   1.89200
   A87        1.84121   0.00000  -0.00001  -0.00002  -0.00003   1.84118
   A88        1.93288   0.00000   0.00001   0.00002   0.00002   1.93290
   A89        1.92035   0.00000  -0.00001  -0.00004  -0.00004   1.92031
   A90        1.94025   0.00000   0.00002   0.00001   0.00002   1.94028
   A91        1.94054   0.00000   0.00001   0.00000   0.00001   1.94055
   A92        1.88892   0.00000  -0.00001   0.00004   0.00002   1.88895
   A93        2.08423   0.00000  -0.00005  -0.00003  -0.00007   2.08416
   A94        1.95586   0.00000   0.00000   0.00003   0.00002   1.95588
   A95        2.24224   0.00001   0.00005   0.00000   0.00005   2.24229
   A96        1.89555   0.00000  -0.00003  -0.00002  -0.00005   1.89550
   A97        1.86248   0.00000  -0.00003  -0.00006  -0.00008   1.86240
   A98        1.88062   0.00000   0.00005   0.00005   0.00011   1.88073
   A99        1.94888   0.00000   0.00003   0.00004   0.00007   1.94895
   A100       1.94733  -0.00001  -0.00003  -0.00003  -0.00007   1.94726
   A101       1.92543   0.00000   0.00000   0.00002   0.00002   1.92545
   A102       1.90393   0.00000  -0.00003  -0.00003  -0.00006   1.90387
   A103       1.85571   0.00000  -0.00003  -0.00005  -0.00009   1.85563
   A104       1.87098   0.00000   0.00005   0.00006   0.00011   1.87109
   A105       1.96168   0.00000   0.00003   0.00004   0.00006   1.96174
   A106       1.95237   0.00000  -0.00003  -0.00003  -0.00005   1.95231
   A107       1.91438   0.00000   0.00001   0.00002   0.00003   1.91441
   A108       2.09887   0.00000   0.00001  -0.00001   0.00000   2.09887
   A109       2.09048   0.00000  -0.00001   0.00000  -0.00001   2.09047
   A110       2.09384   0.00000   0.00000   0.00000   0.00001   2.09384
   A111       2.09888   0.00000   0.00001  -0.00001   0.00000   2.09888
   A112       2.09405   0.00000   0.00000   0.00000   0.00000   2.09405
   A113       2.09025   0.00000  -0.00001   0.00001   0.00000   2.09025
   A114       2.13034   0.00000   0.00000   0.00000   0.00000   2.13035
   A115       2.07196   0.00000  -0.00002   0.00000  -0.00002   2.07194
   A116       2.08065   0.00000   0.00002   0.00000   0.00002   2.08066
   A117       2.12312   0.00000   0.00000   0.00000   0.00000   2.12312
   A118       2.08898   0.00000  -0.00001   0.00000  -0.00001   2.08897
   A119       2.07105   0.00000   0.00001   0.00000   0.00001   2.07106
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09157   0.00000   0.00000   0.00000   0.00000   2.09157
   A122       2.09485   0.00000  -0.00001   0.00000   0.00000   2.09484
   A123       2.09690   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09131   0.00000  -0.00001   0.00000  -0.00001   2.09130
   A125       2.09497   0.00000   0.00001   0.00000   0.00000   2.09498
   A126       2.09606   0.00000   0.00000  -0.00001   0.00000   2.09606
   A127       2.09115   0.00000   0.00003   0.00000   0.00003   2.09117
   A128       2.09596   0.00000  -0.00003   0.00001  -0.00002   2.09594
   A129       2.10218   0.00000   0.00000  -0.00001   0.00000   2.10218
   A130       2.08255   0.00000  -0.00001   0.00001   0.00000   2.08255
   A131       2.09845   0.00000   0.00001   0.00000   0.00001   2.09846
   A132       2.09164   0.00000   0.00000   0.00000   0.00000   2.09164
   A133       2.09550   0.00000   0.00000   0.00000   0.00000   2.09550
   A134       2.09605   0.00000   0.00001   0.00000   0.00001   2.09605
   A135       2.11004   0.00000  -0.00001   0.00000  -0.00001   2.11003
   A136       2.11166   0.00000   0.00002  -0.00001   0.00001   2.11166
   A137       2.06078   0.00000  -0.00001   0.00001   0.00001   2.06079
    D1        2.41440   0.00000   0.00009   0.00011   0.00020   2.41460
    D2       -0.63335   0.00000   0.00015  -0.00021  -0.00006  -0.63341
    D3       -1.66913   0.00000   0.00009   0.00010   0.00019  -1.66894
    D4        1.56631   0.00001   0.00015  -0.00022  -0.00007   1.56624
    D5        0.37175   0.00000   0.00005   0.00010   0.00014   0.37189
    D6       -2.67600   0.00000   0.00011  -0.00022  -0.00012  -2.67612
    D7       -0.58619   0.00000  -0.00004  -0.00023  -0.00027  -0.58647
    D8        2.46941   0.00000  -0.00015  -0.00030  -0.00045   2.46897
    D9       -2.79923   0.00000  -0.00002  -0.00021  -0.00023  -2.79946
   D10        0.25638   0.00000  -0.00013  -0.00027  -0.00040   0.25598
   D11        1.45250  -0.00001  -0.00005  -0.00021  -0.00026   1.45224
   D12       -1.77508  -0.00001  -0.00016  -0.00027  -0.00044  -1.77551
   D13        2.12088   0.00003  -0.00036  -0.00036  -0.00072   2.12016
   D14       -2.28711  -0.00001  -0.00041  -0.00047  -0.00088  -2.28799
   D15       -0.04747  -0.00001  -0.00022  -0.00040  -0.00062  -0.04809
   D16       -1.57145  -0.00002  -0.00038  -0.00006  -0.00044  -1.57189
   D17        2.89077   0.00001  -0.00050   0.00004  -0.00046   2.89031
   D18        0.55094   0.00001  -0.00045  -0.00002  -0.00047   0.55047
   D19        0.06955  -0.00001   0.00007   0.00051   0.00058   0.07013
   D20        1.93876   0.00000   0.00031   0.00057   0.00089   1.93965
   D21       -2.05810   0.00000   0.00003   0.00056   0.00059  -2.05750
   D22        1.92231  -0.00002  -0.00009   0.00006  -0.00003   1.92229
   D23       -2.23237  -0.00004  -0.00007  -0.00001  -0.00008  -2.23244
   D24       -0.11671  -0.00001  -0.00004   0.00010   0.00006  -0.11666
   D25        2.55386   0.00001   0.00086   0.00117   0.00203   2.55589
   D26       -1.74219   0.00001   0.00087   0.00118   0.00204  -1.74014
   D27        0.41617   0.00001   0.00088   0.00122   0.00210   0.41828
   D28       -0.13810   0.00000   0.00039  -0.00009   0.00030  -0.13780
   D29        2.96274   0.00001   0.00037  -0.00004   0.00033   2.96307
   D30        0.10524   0.00000   0.00060   0.00077   0.00137   0.10662
   D31        2.20862   0.00001   0.00061   0.00078   0.00139   2.21001
   D32       -2.00674   0.00001   0.00062   0.00079   0.00142  -2.00532
   D33       -0.12765  -0.00001  -0.00066  -0.00098  -0.00163  -0.12928
   D34       -2.24700  -0.00001  -0.00066  -0.00097  -0.00162  -2.24862
   D35        1.98953  -0.00001  -0.00068  -0.00099  -0.00167   1.98786
   D36        1.14707   0.00001   0.00000  -0.00059  -0.00060   1.14648
   D37       -2.98591   0.00001  -0.00009  -0.00062  -0.00070  -2.98662
   D38       -0.94684   0.00000  -0.00010  -0.00059  -0.00069  -0.94753
   D39       -2.08654   0.00001  -0.00006  -0.00028  -0.00034  -2.08688
   D40        0.06366   0.00001  -0.00014  -0.00030  -0.00044   0.06321
   D41        2.10273   0.00000  -0.00015  -0.00028  -0.00043   2.10230
   D42       -1.89387   0.00000   0.00004   0.00021   0.00025  -1.89362
   D43        0.23758   0.00000   0.00009   0.00016   0.00025   0.23783
   D44        2.25653   0.00000   0.00007   0.00022   0.00029   2.25682
   D45        1.33087   0.00000   0.00009  -0.00007   0.00002   1.33089
   D46       -2.82086   0.00000   0.00015  -0.00013   0.00002  -2.82084
   D47       -0.80191   0.00000   0.00013  -0.00007   0.00006  -0.80185
   D48       -1.39218   0.00000   0.00062   0.00020   0.00082  -1.39136
   D49        2.71322   0.00001   0.00056   0.00022   0.00078   2.71400
   D50        0.66816   0.00000   0.00055   0.00023   0.00078   0.66895
   D51        1.32165   0.00000   0.00029  -0.00039  -0.00010   1.32155
   D52       -0.85613   0.00000   0.00023  -0.00037  -0.00014  -0.85628
   D53       -2.90119   0.00000   0.00023  -0.00037  -0.00014  -2.90133
   D54        2.92926   0.00000  -0.00020  -0.00044  -0.00064   2.92861
   D55       -0.25767   0.00000  -0.00023  -0.00039  -0.00062  -0.25829
   D56        0.21329   0.00000   0.00013   0.00014   0.00028   0.21357
   D57       -2.97364   0.00000   0.00010   0.00020   0.00030  -2.97334
   D58        2.94068   0.00000   0.00016   0.00009   0.00025   2.94094
   D59       -0.24204   0.00000   0.00019   0.00013   0.00032  -0.24172
   D60        0.25472   0.00000  -0.00018  -0.00011  -0.00029   0.25443
   D61       -2.92800   0.00000  -0.00016  -0.00007  -0.00022  -2.92822
   D62        0.99557   0.00001  -0.00003   0.00021   0.00018   0.99576
   D63       -3.08438   0.00000   0.00001   0.00018   0.00019  -3.08419
   D64       -1.05942   0.00000   0.00001   0.00017   0.00018  -1.05924
   D65       -1.14670   0.00000  -0.00004   0.00031   0.00027  -1.14643
   D66        1.05653   0.00000  -0.00001   0.00028   0.00027   1.05681
   D67        3.08149   0.00000   0.00000   0.00027   0.00027   3.08176
   D68        3.05780   0.00000  -0.00005   0.00019   0.00014   3.05793
   D69       -1.02215  -0.00001  -0.00002   0.00016   0.00014  -1.02201
   D70        1.00281  -0.00001  -0.00001   0.00015   0.00013   1.00294
   D71        0.89444   0.00002   0.00014   0.00067   0.00081   0.89525
   D72       -1.26230   0.00001   0.00018   0.00070   0.00087  -1.26143
   D73        3.01021   0.00002   0.00021   0.00067   0.00088   3.01109
   D74        3.00785   0.00000   0.00020   0.00059   0.00078   3.00864
   D75        0.85111  -0.00001   0.00024   0.00061   0.00085   0.85195
   D76       -1.15957   0.00001   0.00027   0.00059   0.00086  -1.15871
   D77       -1.22015   0.00000   0.00015   0.00063   0.00078  -1.21937
   D78        2.90629  -0.00001   0.00019   0.00066   0.00084   2.90714
   D79        0.89562   0.00000   0.00022   0.00063   0.00085   0.89647
   D80       -1.22054   0.00000  -0.00019  -0.00023  -0.00042  -1.22096
   D81        0.92639   0.00000  -0.00017  -0.00024  -0.00041   0.92598
   D82        2.96977   0.00000  -0.00019  -0.00023  -0.00042   2.96935
   D83        2.82889   0.00000  -0.00026  -0.00023  -0.00050   2.82839
   D84       -1.30737   0.00000  -0.00024  -0.00024  -0.00048  -1.30785
   D85        0.73601   0.00000  -0.00026  -0.00023  -0.00049   0.73551
   D86        0.81159   0.00000  -0.00022  -0.00022  -0.00044   0.81115
   D87        2.95852   0.00000  -0.00019  -0.00023  -0.00042   2.95810
   D88       -1.28129   0.00000  -0.00021  -0.00022  -0.00044  -1.28172
   D89        1.46862   0.00000  -0.00037   0.00008  -0.00029   1.46833
   D90       -2.69060   0.00000  -0.00036   0.00009  -0.00026  -2.69086
   D91       -0.61935   0.00000  -0.00039   0.00009  -0.00030  -0.61965
   D92       -0.66211   0.00000  -0.00040   0.00012  -0.00028  -0.66239
   D93        1.46186   0.00000  -0.00039   0.00013  -0.00026   1.46160
   D94       -2.75008   0.00000  -0.00041   0.00012  -0.00029  -2.75037
   D95       -2.67988   0.00000  -0.00038   0.00010  -0.00029  -2.68017
   D96       -0.55591   0.00000  -0.00038   0.00011  -0.00027  -0.55618
   D97        1.51534   0.00000  -0.00040   0.00010  -0.00030   1.51504
   D98       -1.22367   0.00000  -0.00010   0.00018   0.00008  -1.22359
   D99        1.93447   0.00000  -0.00012   0.00019   0.00007   1.93454
   D100       2.90945   0.00000  -0.00014   0.00021   0.00007   2.90952
   D101      -0.21560   0.00000  -0.00016   0.00022   0.00006  -0.21553
   D102       0.85336   0.00000  -0.00010   0.00019   0.00010   0.85345
   D103      -2.27169   0.00000  -0.00012   0.00021   0.00009  -2.27160
   D104      -0.98837   0.00000  -0.00045  -0.00001  -0.00046  -0.98883
   D105      -3.07508   0.00000  -0.00046   0.00001  -0.00046  -3.07553
   D106       1.11416   0.00000  -0.00045   0.00001  -0.00044   1.11372
   D107      -3.10070   0.00000  -0.00045   0.00001  -0.00044  -3.10114
   D108       1.09577   0.00000  -0.00045   0.00002  -0.00043   1.09534
   D109      -0.99818   0.00000  -0.00044   0.00002  -0.00042  -0.99860
   D110       1.10484   0.00000  -0.00047  -0.00004  -0.00051   1.10433
   D111      -0.98187   0.00000  -0.00048  -0.00002  -0.00051  -0.98237
   D112      -3.07582   0.00000  -0.00047  -0.00002  -0.00049  -3.07631
   D113       1.10230   0.00000  -0.00018  -0.00005  -0.00022   1.10207
   D114      -3.08881   0.00000  -0.00019  -0.00005  -0.00023  -3.08904
   D115      -0.99898   0.00000  -0.00018  -0.00005  -0.00023  -0.99921
   D116      -3.05265   0.00000  -0.00016  -0.00006  -0.00022  -3.05287
   D117      -0.96057   0.00000  -0.00016  -0.00006  -0.00023  -0.96079
   D118       1.12926   0.00000  -0.00016  -0.00007  -0.00023   1.12903
   D119      -0.97470   0.00000  -0.00012  -0.00002  -0.00014  -0.97484
   D120       1.11738   0.00000  -0.00013  -0.00002  -0.00015   1.11723
   D121      -3.07598   0.00000  -0.00012  -0.00002  -0.00015  -3.07612
   D122      -3.12822   0.00000  -0.00003   0.00002  -0.00001  -3.12822
   D123       0.01458   0.00000  -0.00003   0.00002  -0.00001   0.01457
   D124      -0.00298   0.00000  -0.00001   0.00001   0.00000  -0.00298
   D125       3.13982   0.00000  -0.00001   0.00001   0.00000   3.13982
   D126       3.12721   0.00000   0.00003  -0.00002   0.00000   3.12722
   D127      -0.01593   0.00000   0.00003  -0.00003  -0.00001  -0.01593
   D128       0.00205   0.00000   0.00001  -0.00001  -0.00001   0.00204
   D129      -3.14109   0.00000   0.00000  -0.00002  -0.00002  -3.14111
   D130       2.00018   0.00000  -0.00003  -0.00021  -0.00024   1.99993
   D131      -0.10082   0.00001  -0.00005  -0.00022  -0.00026  -0.10108
   D132      -2.18839   0.00000  -0.00003  -0.00025  -0.00028  -2.18867
   D133      -0.03271   0.00000  -0.00008  -0.00030  -0.00038  -0.03309
   D134      -2.13371   0.00000  -0.00010  -0.00030  -0.00040  -2.13411
   D135       2.06190   0.00000  -0.00008  -0.00033  -0.00041   2.06149
   D136      -2.16775   0.00000  -0.00014  -0.00031  -0.00045  -2.16820
   D137       2.01444   0.00000  -0.00016  -0.00031  -0.00047   2.01397
   D138      -0.07313   0.00000  -0.00014  -0.00035  -0.00049  -0.07362
   D139      -2.04094   0.00000  -0.00028  -0.00024  -0.00051  -2.04145
   D140       2.19322   0.00000  -0.00025  -0.00018  -0.00042   2.19280
   D141       0.02945   0.00000  -0.00025  -0.00020  -0.00045   0.02900
   D142      -0.04097   0.00000  -0.00030  -0.00027  -0.00057  -0.04154
   D143      -2.08999   0.00000  -0.00027  -0.00021  -0.00048  -2.09047
   D144       2.02941   0.00000  -0.00027  -0.00023  -0.00051   2.02891
   D145       2.09969   0.00000  -0.00023  -0.00025  -0.00047   2.09921
   D146       0.05066   0.00000  -0.00020  -0.00019  -0.00039   0.05028
   D147      -2.11311   0.00000  -0.00020  -0.00021  -0.00041  -2.11353
   D148       3.07126   0.00000  -0.00010  -0.00005  -0.00014   3.07112
   D149      -0.04667   0.00000  -0.00010  -0.00005  -0.00015  -0.04682
   D150       0.01194   0.00000   0.00001   0.00001   0.00003   0.01197
   D151      -3.10599   0.00000   0.00001   0.00001   0.00002  -3.10597
   D152      -3.06923   0.00000   0.00012   0.00003   0.00015  -3.06908
   D153       0.06312   0.00000   0.00010   0.00003   0.00013   0.06326
   D154      -0.01164   0.00000   0.00001  -0.00003  -0.00002  -0.01165
   D155       3.12071   0.00000  -0.00001  -0.00003  -0.00003   3.12068
   D156       0.09626   0.00000   0.00044   0.00077   0.00120   0.09747
   D157       2.14989   0.00000   0.00039   0.00070   0.00109   2.15099
   D158      -1.97062   0.00000   0.00041   0.00073   0.00114  -1.96947
   D159       2.19241   0.00000   0.00045   0.00078   0.00123   2.19364
   D160      -2.03714   0.00000   0.00040   0.00071   0.00111  -2.03603
   D161       0.12553   0.00000   0.00042   0.00074   0.00116   0.12670
   D162      -1.98501   0.00001   0.00045   0.00082   0.00127  -1.98373
   D163       0.06862   0.00000   0.00041   0.00076   0.00116   0.06979
   D164       2.23130   0.00000   0.00042   0.00079   0.00121   2.23251
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13808   0.00000   0.00001   0.00000   0.00001  -3.13807
   D167      -3.14092   0.00000   0.00001   0.00000   0.00000  -3.14092
   D168       0.00231   0.00000   0.00001   0.00000   0.00001   0.00232
   D169      -0.00002   0.00000   0.00000   0.00001   0.00001  -0.00001
   D170       3.13972   0.00000   0.00001   0.00000   0.00001   3.13973
   D171      -3.14007   0.00000   0.00000   0.00002   0.00002  -3.14005
   D172      -0.00032   0.00000   0.00001   0.00001   0.00002  -0.00031
   D173      -0.00158   0.00000  -0.00002   0.00000  -0.00002  -0.00160
   D174      -3.13744   0.00000   0.00000   0.00001   0.00001  -3.13743
   D175       3.11623   0.00000  -0.00001   0.00000  -0.00001   3.11622
   D176      -0.01962   0.00000   0.00000   0.00001   0.00002  -0.01961
   D177       0.00103   0.00000  -0.00003   0.00003   0.00000   0.00103
   D178      -3.14081   0.00000  -0.00006   0.00000  -0.00005  -3.14087
   D179      -3.13141   0.00000  -0.00001   0.00003   0.00002  -3.13140
   D180       0.00993   0.00000  -0.00004   0.00000  -0.00004   0.00989
   D181       0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
   D182      -3.14034   0.00000   0.00001   0.00001   0.00001  -3.14033
   D183       3.14013   0.00000   0.00000  -0.00001  -0.00001   3.14012
   D184      -0.00039   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00110   0.00000  -0.00001   0.00000  -0.00001  -0.00111
   D186       3.13941   0.00000  -0.00001  -0.00001  -0.00002   3.13940
   D187      -3.14084   0.00000  -0.00001   0.00001   0.00000  -3.14084
   D188      -0.00032   0.00000  -0.00001   0.00000  -0.00001  -0.00034
   D189       3.09245   0.00000   0.00003   0.00004   0.00007   3.09252
   D190      -0.00918   0.00000   0.00001   0.00000   0.00001  -0.00918
   D191      -0.05490   0.00000   0.00001   0.00003   0.00004  -0.05485
   D192       3.12666   0.00000  -0.00001  -0.00001  -0.00002   3.12664
   D193      -3.09213   0.00000  -0.00001  -0.00005  -0.00006  -3.09219
   D194       0.00946   0.00000   0.00002  -0.00001   0.00000   0.00946
   D195       0.04971   0.00000   0.00003  -0.00003   0.00000   0.04971
   D196      -3.13188   0.00000   0.00005   0.00001   0.00006  -3.13182
         Item               Value     Threshold  Converged?
 Maximum Force            0.000078     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.010236     0.001800     NO 
 RMS     Displacement     0.001632     0.001200     NO 
 Predicted change in Energy=-9.638032D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.281882   -1.779715   -0.560637
      2         15           0       -0.414016   -1.250462    2.560549
      3          8           0        0.131545   -0.990383    1.055277
      4          8           0        3.807058   -0.362725   -0.518736
      5          8           0        7.185935   -0.347249   -0.678810
      6          8           0       -4.064326   -2.500667   -1.488969
      7          8           0       -3.226700   -2.347820    0.735830
      8          8           0       -0.901999   -2.752837    2.529550
      9          8           0        0.954866   -1.304842    3.344679
     10          8           0        2.896344    0.080950    1.511355
     11          8           0       -1.435485   -0.276207    2.924062
     12          7           0       -1.749574   -1.629902   -1.142375
     13          7           0        1.839822    0.805489   -0.474142
     14          7           0       -5.432772    3.675951   -0.251237
     15          6           0       -0.452007    0.041207    0.300586
     16          6           0        0.589843    1.197260    0.135600
     17          6           0       -0.919949   -0.461798   -1.085894
     18          6           0       -1.201565   -2.744894   -1.885750
     19          6           0       -0.072999    2.364415   -0.619882
     20          6           0       -0.100636   -3.549021   -1.173365
     21          6           0        0.678015    3.637197   -0.448817
     22          6           0        4.982538   -0.846916    0.153719
     23          6           0       -3.833465   -0.216541   -0.462502
     24          6           0       -0.705399   -4.590815   -0.257606
     25          6           0        0.783992   -4.209497   -2.210338
     26          6           0        5.485622   -2.051406   -0.649191
     27          6           0        2.809573    0.172745    0.272744
     28          6           0        6.096890    0.206052    0.060755
     29          6           0        6.838327   -1.630728   -1.209295
     30          6           0        0.685231    4.287118    0.791927
     31          6           0        1.365945    4.206834   -1.525688
     32          6           0       -4.362609    0.416893   -1.600326
     33          6           0       -3.886826    0.480792    0.757206
     34          6           0        1.374299    5.487524    0.951673
     35          6           0        2.053799    5.408858   -1.363268
     36          6           0       -4.907016    1.684421   -1.546794
     37          6           0       -4.425815    1.751182    0.843571
     38          6           0        2.059773    6.050417   -0.125350
     39          6           0       -4.947407    2.392315   -0.312591
     40          1           0       -1.337610    0.465482    0.866713
     41          1           0        0.843966    1.564100    1.179016
     42          1           0       -0.001940   -0.643269   -1.714249
     43          1           0       -1.493030    0.399677   -1.546550
     44          1           0       -2.046972   -3.449063   -2.147612
     45          1           0       -0.785070   -2.357443   -2.861731
     46          1           0       -0.170757    2.118590   -1.710950
     47          1           0       -1.110697    2.490698   -0.206522
     48          1           0        0.529828   -2.847275   -0.555619
     49          1           0        1.849549    0.653971   -1.457041
     50          1           0        4.743555   -1.110959    1.216799
     51          1           0       -1.392242   -4.110880    0.483175
     52          1           0        0.099579   -5.121826    0.305327
     53          1           0       -1.283763   -5.345678   -0.843486
     54          1           0        1.305426   -3.441883   -2.831276
     55          1           0        1.555047   -4.841107   -1.706835
     56          1           0        0.180001   -4.862101   -2.886022
     57          1           0        4.770494   -2.306958   -1.469965
     58          1           0        5.584241   -2.941792    0.018177
     59          1           0        6.497438    0.474413    1.071354
     60          1           0        5.750729    1.125648   -0.477268
     61          1           0        7.660833   -2.329014   -0.908236
     62          1           0        6.815663   -1.533021   -2.325372
     63          1           0        0.144846    3.845825    1.643301
     64          1           0        1.366601    3.705287   -2.504715
     65          1           0       -4.360633   -0.129395   -2.561586
     66          1           0       -3.496510    0.003728    1.681170
     67          1           0        1.378157    5.990405    1.930049
     68          1           0        2.593716    5.849443   -2.214272
     69          1           0       -5.314420    2.143623   -2.459457
     70          1           0       -4.447531    2.262440    1.818224
     71          1           0        2.604240    6.997322    0.002384
     72          1           0       -1.820817   -2.905583    2.282479
     73          1           0        1.757668   -1.127679    2.846593
     74          1           0       -5.607142    4.073855    0.638793
     75          1           0       -5.951275    4.024554   -1.019219
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991381      0.0669890      0.0491882
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2744.0305521684 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692684833042     A.U. after   10 cycles
             Convg  =    0.5358D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000017486    0.000037884    0.000016735
      2       15           0.000048698   -0.000036606   -0.000003950
      3        8           0.000013454    0.000009111    0.000024379
      4        8          -0.000008755    0.000026265   -0.000014472
      5        8          -0.000006642    0.000019223    0.000020328
      6        8          -0.000009859   -0.000008136    0.000009434
      7        8           0.000003867   -0.000021316   -0.000020057
      8        8          -0.000021347    0.000018360   -0.000007871
      9        8          -0.000009463    0.000003037    0.000011240
     10        8           0.000002876   -0.000007761   -0.000006710
     11        8          -0.000023436    0.000002060   -0.000003321
     12        7          -0.000013266   -0.000033535   -0.000003298
     13        7           0.000013324    0.000005459    0.000011637
     14        7           0.000001649    0.000001116    0.000003115
     15        6           0.000005287   -0.000019378   -0.000025794
     16        6          -0.000006761    0.000016319    0.000001896
     17        6          -0.000013560    0.000013433    0.000018606
     18        6           0.000009252    0.000003289   -0.000007356
     19        6           0.000018064   -0.000001520   -0.000001874
     20        6          -0.000002232    0.000000467   -0.000007742
     21        6          -0.000012295   -0.000007337   -0.000005766
     22        6           0.000002711   -0.000021128   -0.000021363
     23        6           0.000010809   -0.000008757   -0.000022452
     24        6           0.000009768    0.000002393   -0.000000087
     25        6           0.000002832   -0.000001581    0.000007880
     26        6           0.000001178    0.000003221    0.000007682
     27        6           0.000017738   -0.000012219    0.000030534
     28        6          -0.000003025    0.000002670    0.000000170
     29        6           0.000005590   -0.000011112   -0.000009176
     30        6           0.000003811    0.000003504    0.000004978
     31        6           0.000001717    0.000000060   -0.000000779
     32        6          -0.000008442    0.000013051    0.000006271
     33        6          -0.000007141    0.000006304    0.000004103
     34        6          -0.000002784   -0.000002574   -0.000001735
     35        6           0.000000266    0.000000243    0.000002284
     36        6          -0.000001751   -0.000013460    0.000011962
     37        6          -0.000005621    0.000008726    0.000006007
     38        6           0.000002200    0.000002909    0.000000313
     39        6           0.000007095   -0.000000436   -0.000016464
     40        1           0.000001116   -0.000001319    0.000003426
     41        1          -0.000006213   -0.000001928    0.000000726
     42        1          -0.000005183    0.000004125   -0.000003238
     43        1          -0.000001012    0.000002732    0.000006057
     44        1          -0.000000065    0.000003209    0.000002545
     45        1           0.000000572   -0.000006351    0.000005161
     46        1          -0.000000481    0.000001907    0.000009980
     47        1          -0.000004070   -0.000000497   -0.000007806
     48        1          -0.000003486    0.000003372    0.000003116
     49        1          -0.000005385    0.000000732   -0.000004819
     50        1          -0.000004607    0.000011556    0.000004118
     51        1          -0.000002040    0.000001632   -0.000003791
     52        1          -0.000001312    0.000001361    0.000002323
     53        1          -0.000004221   -0.000001872   -0.000000841
     54        1          -0.000000024   -0.000000427   -0.000001713
     55        1          -0.000001607    0.000002385   -0.000000617
     56        1          -0.000000972    0.000001701   -0.000001503
     57        1          -0.000001852   -0.000002258   -0.000003585
     58        1          -0.000003871   -0.000009151    0.000000349
     59        1           0.000000714   -0.000002807   -0.000006555
     60        1           0.000006930    0.000002659   -0.000003075
     61        1          -0.000000566   -0.000002873   -0.000002023
     62        1           0.000002850   -0.000000883    0.000006407
     63        1          -0.000001682    0.000000405   -0.000001040
     64        1           0.000000038    0.000001546    0.000002138
     65        1           0.000000446   -0.000000538    0.000000124
     66        1           0.000005852   -0.000004239   -0.000002980
     67        1           0.000001369    0.000000710   -0.000000436
     68        1          -0.000000701   -0.000000689    0.000000902
     69        1          -0.000000117    0.000003327   -0.000001588
     70        1          -0.000000887   -0.000000671   -0.000000907
     71        1           0.000000211   -0.000000167   -0.000000821
     72        1          -0.000001642   -0.000000492   -0.000001511
     73        1          -0.000009053    0.000001177   -0.000016485
     74        1          -0.000000972   -0.000000046   -0.000001657
     75        1          -0.000001370    0.000000423    0.000000335
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000048698 RMS     0.000009916

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000053284 RMS     0.000007672
 Search for a local minimum.
 Step number  52 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52
 DE= -1.39D-07 DEPred=-9.64D-08 R= 1.44D+00
 Trust test= 1.44D+00 RLast= 8.06D-03 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00069   0.00136   0.00186   0.00237   0.00282
     Eigenvalues ---    0.00301   0.00368   0.00400   0.00436   0.00639
     Eigenvalues ---    0.00824   0.00869   0.00906   0.01049   0.01211
     Eigenvalues ---    0.01322   0.01501   0.01553   0.01567   0.01706
     Eigenvalues ---    0.01938   0.01955   0.01994   0.02100   0.02151
     Eigenvalues ---    0.02155   0.02156   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02158   0.02160
     Eigenvalues ---    0.02161   0.02182   0.02200   0.02326   0.02393
     Eigenvalues ---    0.02689   0.02969   0.03440   0.03612   0.03994
     Eigenvalues ---    0.04160   0.04200   0.04501   0.04703   0.04838
     Eigenvalues ---    0.04863   0.05054   0.05104   0.05187   0.05335
     Eigenvalues ---    0.05426   0.05443   0.05575   0.05593   0.05617
     Eigenvalues ---    0.05656   0.05678   0.05728   0.05764   0.05883
     Eigenvalues ---    0.05967   0.06286   0.06544   0.06634   0.06804
     Eigenvalues ---    0.07272   0.07361   0.08508   0.08647   0.09346
     Eigenvalues ---    0.10100   0.10390   0.10584   0.10921   0.11234
     Eigenvalues ---    0.11517   0.11598   0.11705   0.11936   0.12790
     Eigenvalues ---    0.13214   0.13583   0.13819   0.14606   0.15163
     Eigenvalues ---    0.15367   0.15812   0.15944   0.15977   0.15988
     Eigenvalues ---    0.15992   0.15998   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16004   0.16015   0.16025   0.16028
     Eigenvalues ---    0.16055   0.16074   0.16129   0.16180   0.16387
     Eigenvalues ---    0.16433   0.17076   0.17918   0.18082   0.18815
     Eigenvalues ---    0.20069   0.20634   0.21002   0.21297   0.21939
     Eigenvalues ---    0.22000   0.22002   0.22021   0.22235   0.22654
     Eigenvalues ---    0.22940   0.23371   0.23568   0.23804   0.24599
     Eigenvalues ---    0.24820   0.24959   0.25018   0.25432   0.25715
     Eigenvalues ---    0.26503   0.27440   0.29007   0.29228   0.29628
     Eigenvalues ---    0.30208   0.30907   0.31203   0.31830   0.32304
     Eigenvalues ---    0.32704   0.33466   0.33770   0.33904   0.33969
     Eigenvalues ---    0.34071   0.34077   0.34141   0.34165   0.34206
     Eigenvalues ---    0.34219   0.34225   0.34236   0.34277   0.34296
     Eigenvalues ---    0.34350   0.34374   0.34403   0.34459   0.34539
     Eigenvalues ---    0.34699   0.34784   0.34988   0.35106   0.35161
     Eigenvalues ---    0.35181   0.35197   0.35236   0.35255   0.35271
     Eigenvalues ---    0.35278   0.35386   0.35841   0.36185   0.36647
     Eigenvalues ---    0.38642   0.38996   0.39298   0.42074   0.42109
     Eigenvalues ---    0.42371   0.42789   0.43724   0.44283   0.45468
     Eigenvalues ---    0.45752   0.45762   0.46025   0.46357   0.46399
     Eigenvalues ---    0.46460   0.46517   0.46568   0.46692   0.46873
     Eigenvalues ---    0.47057   0.48078   0.49082   0.49795   0.50695
     Eigenvalues ---    0.51325   0.53207   0.54784   0.57965   0.60561
     Eigenvalues ---    0.66386   0.73806   0.75585   0.82503   0.88340
     Eigenvalues ---    0.93737   0.96261   1.04855   1.892651000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    52   51   50   49   48
 RFO step:  Lambda=-3.55475719D-08.
 DIIS coeffs:      1.45807     -0.01945     -0.67906      0.12484      0.11560
 Iteration  1 RMS(Cart)=  0.00168162 RMS(Int)=  0.00000125
 Iteration  2 RMS(Cart)=  0.00000179 RMS(Int)=  0.00000006
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000006
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66832  -0.00002   0.00001   0.00000   0.00001   2.66833
    R2        2.67689  -0.00003   0.00003  -0.00002   0.00001   2.67691
    R3        3.11021   0.00000  -0.00003   0.00000  -0.00003   3.11018
    R4        3.13796  -0.00001   0.00001  -0.00001   0.00001   3.13797
    R5        3.06527  -0.00003   0.00000  -0.00002  -0.00003   3.06525
    R6        2.98566   0.00000   0.00001   0.00000   0.00001   2.98567
    R7        2.98293   0.00002  -0.00002   0.00002   0.00000   2.98293
    R8        2.75454  -0.00001   0.00000  -0.00001   0.00000   2.75454
    R9        2.65523   0.00000   0.00000   0.00000   0.00000   2.65523
   R10        2.71778  -0.00001  -0.00001  -0.00001  -0.00002   2.71776
   R11        2.61039   0.00003   0.00001   0.00000   0.00001   2.61040
   R12        2.69848  -0.00001   0.00000   0.00001   0.00000   2.69849
   R13        2.70539  -0.00001   0.00000   0.00000   0.00000   2.70539
   R14        1.82102   0.00000   0.00000   0.00000   0.00000   1.82102
   R15        1.81646   0.00002  -0.00001   0.00002   0.00000   1.81647
   R16        2.35277  -0.00001  -0.00002  -0.00001  -0.00003   2.35275
   R17        2.70959   0.00000   0.00000   0.00000   0.00000   2.70959
   R18        2.73595   0.00001  -0.00002   0.00002   0.00000   2.73594
   R19        2.73045  -0.00002   0.00001   0.00001   0.00001   2.73047
   R20        2.60386  -0.00001   0.00001   0.00003   0.00005   2.60391
   R21        1.87944   0.00000   0.00005   0.00001   0.00006   1.87950
   R22        2.59593   0.00000  -0.00004   0.00003  -0.00001   2.59592
   R23        1.87158   0.00000  -0.00001   0.00000  -0.00001   1.87157
   R24        1.87089   0.00000  -0.00001   0.00000  -0.00001   1.87088
   R25        2.95736  -0.00002  -0.00001   0.00000  -0.00001   2.95736
   R26        2.92408  -0.00001   0.00000  -0.00001  -0.00001   2.92407
   R27        2.14199   0.00000  -0.00002   0.00000  -0.00002   2.14197
   R28        2.91065   0.00000   0.00001   0.00002   0.00004   2.91068
   R29        2.14454   0.00000  -0.00001   0.00001   0.00000   2.14454
   R30        2.13003   0.00001   0.00003   0.00000   0.00003   2.13007
   R31        2.14029   0.00000  -0.00003   0.00000  -0.00004   2.14025
   R32        2.90684   0.00001   0.00001   0.00001   0.00003   2.90686
   R33        2.13726   0.00000   0.00001   0.00000   0.00001   2.13727
   R34        2.13474   0.00000  -0.00001   0.00000  -0.00001   2.13474
   R35        2.81135   0.00001  -0.00001   0.00004   0.00003   2.81138
   R36        2.12156  -0.00001  -0.00001   0.00000  -0.00001   2.12155
   R37        2.12427  -0.00001   0.00001   0.00000   0.00000   2.12427
   R38        2.85948   0.00000  -0.00002   0.00003   0.00001   2.85949
   R39        2.86224   0.00000  -0.00001   0.00000   0.00000   2.86224
   R40        2.13091   0.00000  -0.00001   0.00001   0.00000   2.13090
   R41        2.64690   0.00000  -0.00001   0.00001   0.00001   2.64690
   R42        2.64385   0.00000   0.00000   0.00001   0.00000   2.64385
   R43        2.89600  -0.00001   0.00000   0.00001   0.00000   2.89601
   R44        2.90254  -0.00001   0.00000  -0.00001  -0.00001   2.90253
   R45        2.11866   0.00001  -0.00001   0.00001   0.00000   2.11866
   R46        2.65631  -0.00001  -0.00001  -0.00001  -0.00002   2.65629
   R47        2.65694   0.00000   0.00001   0.00000   0.00001   2.65695
   R48        2.11349   0.00000   0.00001   0.00000   0.00001   2.11350
   R49        2.11012   0.00000   0.00000   0.00001   0.00000   2.11012
   R50        2.11073   0.00000  -0.00001   0.00000  -0.00001   2.11072
   R51        2.10998   0.00000   0.00000   0.00000   0.00000   2.10998
   R52        2.11022   0.00000   0.00000   0.00000   0.00001   2.11022
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87865   0.00000   0.00000   0.00000   0.00001   2.87866
   R55        2.11311   0.00000   0.00000   0.00000   0.00000   2.11310
   R56        2.11100  -0.00001  -0.00001  -0.00001  -0.00001   2.11098
   R57        2.11596  -0.00001  -0.00001  -0.00001  -0.00002   2.11594
   R58        2.11696   0.00000   0.00000   0.00000   0.00000   2.11696
   R59        2.11679   0.00000   0.00000  -0.00001  -0.00001   2.11678
   R60        2.11758  -0.00001   0.00000   0.00000  -0.00001   2.11757
   R61        2.63297   0.00000   0.00000   0.00000   0.00000   2.63297
   R62        2.08007   0.00000   0.00001   0.00000   0.00001   2.08007
   R63        2.63506   0.00000   0.00000   0.00000   0.00000   2.63506
   R64        2.07874   0.00000   0.00000   0.00000   0.00000   2.07873
   R65        2.60883   0.00001  -0.00001   0.00001   0.00000   2.60883
   R66        2.08937   0.00000   0.00000   0.00000   0.00000   2.08937
   R67        2.61292  -0.00001   0.00000   0.00000   0.00000   2.61292
   R68        2.09891  -0.00001   0.00001   0.00000   0.00000   2.09892
   R69        2.63663   0.00000   0.00000   0.00000   0.00000   2.63663
   R70        2.07881   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63485   0.00000   0.00000   0.00000   0.00000   2.63484
   R72        2.07856   0.00000   0.00000   0.00000   0.00000   2.07856
   R73        2.68979  -0.00001   0.00001   0.00000   0.00001   2.68981
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68569   0.00001   0.00000   0.00002   0.00002   2.68571
   R76        2.08025   0.00000   0.00000   0.00000   0.00000   2.08025
   R77        2.07817   0.00000   0.00000   0.00000   0.00000   2.07817
    A1        2.00263   0.00000   0.00002   0.00003   0.00004   2.00267
    A2        1.90710   0.00001  -0.00003   0.00000  -0.00003   1.90707
    A3        1.91286   0.00000   0.00000   0.00001   0.00002   1.91288
    A4        1.90047   0.00001   0.00006  -0.00003   0.00002   1.90049
    A5        1.91387   0.00000  -0.00009   0.00003  -0.00006   1.91381
    A6        1.81776  -0.00003   0.00005  -0.00005   0.00000   1.81776
    A7        1.81125   0.00000   0.00021   0.00000   0.00021   1.81145
    A8        1.74654  -0.00002   0.00001  -0.00011  -0.00009   1.74644
    A9        1.93902   0.00001  -0.00010   0.00003  -0.00007   1.93895
   A10        1.81814  -0.00002  -0.00026   0.00002  -0.00024   1.81791
   A11        2.00867   0.00003  -0.00004   0.00002  -0.00002   2.00865
   A12        2.10233  -0.00001   0.00019   0.00002   0.00021   2.10254
   A13        2.06743   0.00005   0.00004   0.00004   0.00008   2.06751
   A14        2.04070   0.00002  -0.00008  -0.00004  -0.00012   2.04058
   A15        1.93276   0.00000  -0.00004  -0.00003  -0.00007   1.93269
   A16        2.03784   0.00000  -0.00001  -0.00004  -0.00004   2.03780
   A17        2.04937  -0.00001   0.00002  -0.00003  -0.00001   2.04936
   A18        2.21294   0.00001  -0.00003   0.00003  -0.00001   2.21293
   A19        2.05305  -0.00001   0.00005  -0.00003   0.00003   2.05308
   A20        2.01375   0.00000  -0.00001   0.00000  -0.00001   2.01375
   A21        2.09973  -0.00001   0.00002  -0.00006  -0.00004   2.09969
   A22        2.05649   0.00001  -0.00008  -0.00005  -0.00013   2.05635
   A23        2.04750   0.00000  -0.00007  -0.00008  -0.00015   2.04735
   A24        2.06890   0.00000   0.00005   0.00002   0.00007   2.06897
   A25        2.07080   0.00000   0.00005   0.00002   0.00007   2.07086
   A26        2.05266   0.00000   0.00006   0.00001   0.00007   2.05272
   A27        1.89915  -0.00002   0.00008  -0.00004   0.00004   1.89918
   A28        1.94787   0.00002  -0.00007  -0.00002  -0.00009   1.94778
   A29        1.90819   0.00000  -0.00004   0.00000  -0.00004   1.90815
   A30        1.92516  -0.00001  -0.00002   0.00002   0.00000   1.92517
   A31        1.87160   0.00000  -0.00007   0.00002  -0.00005   1.87156
   A32        1.91020   0.00001   0.00012   0.00002   0.00014   1.91034
   A33        2.00437  -0.00001   0.00005   0.00000   0.00005   2.00442
   A34        1.95063   0.00001  -0.00001  -0.00002  -0.00003   1.95061
   A35        1.85660   0.00000  -0.00002  -0.00003  -0.00005   1.85655
   A36        1.90179   0.00000   0.00001   0.00003   0.00004   1.90183
   A37        1.86600   0.00000  -0.00005   0.00003  -0.00003   1.86597
   A38        1.87800   0.00000   0.00002  -0.00001   0.00001   1.87801
   A39        2.06587   0.00005   0.00004   0.00000   0.00004   2.06591
   A40        1.89454  -0.00001  -0.00001  -0.00002  -0.00003   1.89451
   A41        1.88690  -0.00002   0.00000  -0.00001  -0.00001   1.88689
   A42        1.88131  -0.00002  -0.00007   0.00000  -0.00007   1.88123
   A43        1.84440  -0.00002   0.00003   0.00001   0.00003   1.84443
   A44        1.88370   0.00001   0.00001   0.00003   0.00004   1.88373
   A45        2.02162   0.00001   0.00003  -0.00001   0.00002   2.02164
   A46        1.89172   0.00000  -0.00004   0.00002  -0.00002   1.89170
   A47        1.89549  -0.00001  -0.00001  -0.00002  -0.00003   1.89546
   A48        1.89309  -0.00001   0.00001  -0.00001   0.00001   1.89309
   A49        1.89182   0.00000  -0.00001   0.00001   0.00000   1.89182
   A50        1.86409   0.00000   0.00002   0.00001   0.00003   1.86411
   A51        1.95482  -0.00001  -0.00004   0.00000  -0.00004   1.95478
   A52        1.92648   0.00000   0.00003  -0.00001   0.00002   1.92650
   A53        1.87762   0.00000   0.00004   0.00002   0.00006   1.87768
   A54        1.92094   0.00001   0.00004   0.00000   0.00004   1.92098
   A55        1.90457   0.00000  -0.00001  -0.00001  -0.00002   1.90456
   A56        1.87715   0.00000  -0.00005  -0.00001  -0.00006   1.87709
   A57        1.93279   0.00000   0.00001   0.00000   0.00001   1.93280
   A58        1.90594   0.00001  -0.00001   0.00001   0.00000   1.90593
   A59        1.90556   0.00000  -0.00002   0.00000  -0.00002   1.90554
   A60        1.92574   0.00000   0.00001   0.00000   0.00001   1.92575
   A61        1.89692   0.00000   0.00001   0.00000   0.00000   1.89692
   A62        1.89641   0.00000   0.00001  -0.00001   0.00000   1.89641
   A63        2.09605  -0.00001   0.00000   0.00000  -0.00001   2.09604
   A64        2.10372   0.00000   0.00000   0.00001   0.00000   2.10372
   A65        2.08331   0.00000   0.00001   0.00000   0.00000   2.08331
   A66        1.86288   0.00000  -0.00006  -0.00005  -0.00011   1.86277
   A67        1.91122   0.00000   0.00009   0.00010   0.00019   1.91141
   A68        1.92668   0.00000  -0.00007  -0.00005  -0.00012   1.92656
   A69        1.84308   0.00000   0.00000   0.00000  -0.00001   1.84308
   A70        1.96239   0.00000   0.00003   0.00002   0.00004   1.96243
   A71        1.95357   0.00000   0.00001   0.00000   0.00001   1.95358
   A72        2.09603   0.00001   0.00006   0.00002   0.00007   2.09610
   A73        2.13030  -0.00001  -0.00007  -0.00002  -0.00009   2.13021
   A74        2.05378   0.00000   0.00001   0.00000   0.00001   2.05379
   A75        1.92928   0.00000  -0.00001   0.00000   0.00000   1.92927
   A76        1.92238   0.00000   0.00001   0.00001   0.00001   1.92240
   A77        1.93350   0.00000   0.00000   0.00000   0.00000   1.93350
   A78        1.88901   0.00000  -0.00001  -0.00001  -0.00002   1.88900
   A79        1.89593   0.00000   0.00002   0.00000   0.00002   1.89596
   A80        1.89266   0.00000  -0.00002   0.00000  -0.00002   1.89264
   A81        1.93233   0.00000   0.00000   0.00000   0.00001   1.93234
   A82        1.91902   0.00000   0.00000   0.00000   0.00000   1.91903
   A83        1.93175   0.00000   0.00000   0.00000   0.00000   1.93175
   A84        1.89351   0.00000  -0.00001   0.00000  -0.00001   1.89350
   A85        1.89424   0.00000   0.00001  -0.00001   0.00000   1.89424
   A86        1.89200   0.00000   0.00000  -0.00001  -0.00001   1.89200
   A87        1.84118   0.00000  -0.00002  -0.00002  -0.00004   1.84114
   A88        1.93290   0.00000   0.00000   0.00003   0.00003   1.93293
   A89        1.92031   0.00000  -0.00001  -0.00002  -0.00004   1.92027
   A90        1.94028   0.00000   0.00000   0.00000   0.00000   1.94028
   A91        1.94055   0.00000   0.00001  -0.00001   0.00000   1.94055
   A92        1.88895   0.00000   0.00002   0.00002   0.00004   1.88899
   A93        2.08416   0.00001  -0.00004  -0.00002  -0.00006   2.08410
   A94        1.95588  -0.00001  -0.00001   0.00001   0.00000   1.95588
   A95        2.24229   0.00000   0.00005   0.00001   0.00006   2.24234
   A96        1.89550   0.00000  -0.00003  -0.00003  -0.00006   1.89544
   A97        1.86240   0.00000  -0.00005  -0.00004  -0.00009   1.86231
   A98        1.88073   0.00000   0.00006   0.00006   0.00013   1.88086
   A99        1.94895   0.00000   0.00005   0.00004   0.00009   1.94904
   A100       1.94726  -0.00001  -0.00005  -0.00004  -0.00009   1.94717
   A101       1.92545   0.00000   0.00002   0.00001   0.00003   1.92548
   A102       1.90387   0.00000  -0.00003  -0.00004  -0.00008   1.90379
   A103       1.85563   0.00000  -0.00005  -0.00005  -0.00010   1.85553
   A104       1.87109   0.00000   0.00006   0.00007   0.00013   1.87122
   A105       1.96174   0.00000   0.00003   0.00003   0.00006   1.96180
   A106       1.95231   0.00000  -0.00002  -0.00003  -0.00005   1.95226
   A107       1.91441   0.00000   0.00002   0.00001   0.00004   1.91445
   A108       2.09887   0.00000   0.00000   0.00000   0.00000   2.09887
   A109       2.09047   0.00000   0.00000   0.00000   0.00000   2.09047
   A110       2.09384   0.00000   0.00001   0.00000   0.00000   2.09384
   A111       2.09888   0.00000   0.00000   0.00000  -0.00001   2.09888
   A112       2.09405   0.00000   0.00000   0.00000   0.00000   2.09405
   A113       2.09025   0.00000   0.00000   0.00000   0.00001   2.09026
   A114       2.13035   0.00000   0.00000   0.00000   0.00000   2.13035
   A115       2.07194   0.00000  -0.00001   0.00000  -0.00001   2.07193
   A116       2.08066   0.00000   0.00001   0.00000   0.00001   2.08067
   A117       2.12312   0.00000   0.00000   0.00000   0.00000   2.12312
   A118       2.08897   0.00000   0.00000   0.00000   0.00000   2.08897
   A119       2.07106   0.00000   0.00001   0.00000   0.00001   2.07106
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09157   0.00000   0.00000   0.00000   0.00000   2.09157
   A122       2.09484   0.00000   0.00000   0.00000   0.00000   2.09485
   A123       2.09691   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09130   0.00000   0.00000   0.00000   0.00000   2.09130
   A125       2.09498   0.00000   0.00000   0.00000   0.00000   2.09498
   A126       2.09606   0.00000  -0.00001   0.00000   0.00000   2.09605
   A127       2.09117   0.00000   0.00002  -0.00001   0.00000   2.09118
   A128       2.09594   0.00000  -0.00001   0.00001   0.00000   2.09594
   A129       2.10218   0.00000   0.00000   0.00000   0.00000   2.10218
   A130       2.08255   0.00000   0.00000   0.00000   0.00000   2.08254
   A131       2.09846   0.00000   0.00001   0.00000   0.00000   2.09846
   A132       2.09164   0.00000   0.00000   0.00000   0.00000   2.09164
   A133       2.09550   0.00000   0.00000   0.00000   0.00000   2.09549
   A134       2.09605   0.00000   0.00000   0.00000   0.00000   2.09605
   A135       2.11003   0.00000  -0.00001   0.00001   0.00000   2.11003
   A136       2.11166   0.00000   0.00000   0.00000   0.00000   2.11167
   A137       2.06079   0.00000   0.00001  -0.00001   0.00000   2.06079
    D1        2.41460  -0.00001   0.00028  -0.00003   0.00024   2.41484
    D2       -0.63341   0.00000   0.00008  -0.00003   0.00005  -0.63336
    D3       -1.66894   0.00001   0.00031  -0.00002   0.00029  -1.66864
    D4        1.56624   0.00001   0.00012  -0.00001   0.00010   1.56634
    D5        0.37189   0.00000   0.00026  -0.00002   0.00024   0.37213
    D6       -2.67612   0.00001   0.00007  -0.00002   0.00004  -2.67607
    D7       -0.58647   0.00000  -0.00025  -0.00005  -0.00031  -0.58677
    D8        2.46897   0.00000  -0.00034  -0.00004  -0.00039   2.46858
    D9       -2.79946   0.00000  -0.00022  -0.00012  -0.00033  -2.79979
   D10        0.25598   0.00000  -0.00031  -0.00011  -0.00041   0.25557
   D11        1.45224   0.00000  -0.00027  -0.00007  -0.00033   1.45190
   D12       -1.77551   0.00000  -0.00036  -0.00006  -0.00041  -1.77593
   D13        2.12016   0.00003  -0.00031  -0.00014  -0.00045   2.11971
   D14       -2.28799   0.00000  -0.00052  -0.00015  -0.00068  -2.28866
   D15       -0.04809  -0.00001  -0.00034  -0.00018  -0.00052  -0.04861
   D16       -1.57189  -0.00002   0.00010  -0.00018  -0.00008  -1.57197
   D17        2.89031   0.00001   0.00010  -0.00007   0.00003   2.89034
   D18        0.55047   0.00001   0.00011  -0.00014  -0.00003   0.55044
   D19        0.07013   0.00000   0.00026   0.00021   0.00047   0.07060
   D20        1.93965  -0.00001   0.00042   0.00017   0.00060   1.94025
   D21       -2.05750   0.00001   0.00026   0.00024   0.00051  -2.05700
   D22        1.92229  -0.00002  -0.00023  -0.00003  -0.00026   1.92203
   D23       -2.23244  -0.00003  -0.00024  -0.00004  -0.00029  -2.23273
   D24       -0.11666  -0.00001  -0.00016  -0.00003  -0.00020  -0.11685
   D25        2.55589   0.00001   0.00109   0.00120   0.00230   2.55819
   D26       -1.74014   0.00001   0.00111   0.00122   0.00233  -1.73781
   D27        0.41828   0.00001   0.00114   0.00125   0.00239   0.42066
   D28       -0.13780   0.00000   0.00032  -0.00004   0.00028  -0.13752
   D29        2.96307   0.00000   0.00031  -0.00019   0.00013   2.96319
   D30        0.10662   0.00000   0.00086   0.00088   0.00174   0.10836
   D31        2.21001   0.00001   0.00087   0.00089   0.00176   2.21177
   D32       -2.00532   0.00001   0.00090   0.00091   0.00181  -2.00352
   D33       -0.12928   0.00000  -0.00090  -0.00100  -0.00190  -0.13118
   D34       -2.24862   0.00000  -0.00088  -0.00099  -0.00187  -2.25050
   D35        1.98786  -0.00001  -0.00091  -0.00102  -0.00193   1.98593
   D36        1.14648   0.00000  -0.00041  -0.00015  -0.00056   1.14592
   D37       -2.98662   0.00001  -0.00049  -0.00016  -0.00065  -2.98727
   D38       -0.94753   0.00000  -0.00048  -0.00014  -0.00062  -0.94816
   D39       -2.08688   0.00000  -0.00022  -0.00015  -0.00037  -2.08724
   D40        0.06321   0.00000  -0.00029  -0.00017  -0.00046   0.06275
   D41        2.10230   0.00000  -0.00029  -0.00015  -0.00043   2.10186
   D42       -1.89362   0.00000   0.00023   0.00003   0.00026  -1.89336
   D43        0.23783   0.00000   0.00024   0.00003   0.00027   0.23809
   D44        2.25682   0.00000   0.00024   0.00003   0.00027   2.25709
   D45        1.33089   0.00001   0.00006   0.00003   0.00009   1.33098
   D46       -2.82084   0.00000   0.00007   0.00003   0.00010  -2.82075
   D47       -0.80185   0.00000   0.00007   0.00004   0.00010  -0.80174
   D48       -1.39136   0.00000   0.00055   0.00013   0.00068  -1.39068
   D49        2.71400   0.00000   0.00050   0.00011   0.00061   2.71461
   D50        0.66895   0.00000   0.00050   0.00014   0.00064   0.66959
   D51        1.32155   0.00000   0.00019  -0.00036  -0.00018   1.32137
   D52       -0.85628   0.00000   0.00014  -0.00039  -0.00025  -0.85653
   D53       -2.90133   0.00000   0.00014  -0.00035  -0.00022  -2.90155
   D54        2.92861   0.00000  -0.00024  -0.00033  -0.00057   2.92805
   D55       -0.25829   0.00000  -0.00025  -0.00049  -0.00074  -0.25904
   D56        0.21357   0.00000   0.00012   0.00016   0.00028   0.21385
   D57       -2.97334   0.00000   0.00011  -0.00001   0.00011  -2.97323
   D58        2.94094   0.00000   0.00018   0.00007   0.00025   2.94119
   D59       -0.24172   0.00000   0.00023   0.00005   0.00028  -0.24144
   D60        0.25443   0.00000  -0.00019  -0.00005  -0.00024   0.25420
   D61       -2.92822   0.00000  -0.00014  -0.00006  -0.00021  -2.92843
   D62        0.99576   0.00000   0.00019   0.00009   0.00028   0.99604
   D63       -3.08419   0.00000   0.00022   0.00009   0.00031  -3.08388
   D64       -1.05924   0.00000   0.00022   0.00011   0.00033  -1.05891
   D65       -1.14643   0.00000   0.00024   0.00013   0.00037  -1.14607
   D66        1.05681   0.00000   0.00027   0.00013   0.00040   1.05721
   D67        3.08176   0.00000   0.00027   0.00015   0.00042   3.08217
   D68        3.05793  -0.00001   0.00014   0.00008   0.00023   3.05816
   D69       -1.02201   0.00000   0.00018   0.00008   0.00026  -1.02175
   D70        1.00294   0.00000   0.00017   0.00011   0.00028   1.00322
   D71        0.89525   0.00002   0.00039   0.00024   0.00063   0.89588
   D72       -1.26143   0.00001   0.00043   0.00027   0.00070  -1.26073
   D73        3.01109   0.00002   0.00045   0.00023   0.00068   3.01176
   D74        3.00864   0.00000   0.00043   0.00019   0.00062   3.00926
   D75        0.85195  -0.00001   0.00047   0.00022   0.00069   0.85264
   D76       -1.15871   0.00000   0.00049   0.00018   0.00066  -1.15805
   D77       -1.21937   0.00000   0.00041   0.00024   0.00065  -1.21872
   D78        2.90714  -0.00001   0.00045   0.00027   0.00072   2.90785
   D79        0.89647   0.00000   0.00046   0.00023   0.00069   0.89716
   D80       -1.22096   0.00000  -0.00036  -0.00004  -0.00040  -1.22136
   D81        0.92598   0.00000  -0.00032  -0.00004  -0.00037   0.92562
   D82        2.96935   0.00000  -0.00035  -0.00005  -0.00039   2.96896
   D83        2.82839   0.00000  -0.00043  -0.00005  -0.00048   2.82791
   D84       -1.30785   0.00000  -0.00039  -0.00005  -0.00044  -1.30829
   D85        0.73551   0.00000  -0.00042  -0.00005  -0.00047   0.73505
   D86        0.81115   0.00000  -0.00038  -0.00009  -0.00047   0.81068
   D87        2.95810   0.00000  -0.00034  -0.00009  -0.00044   2.95766
   D88       -1.28172   0.00000  -0.00037  -0.00010  -0.00046  -1.28219
   D89        1.46833   0.00001  -0.00034   0.00006  -0.00028   1.46805
   D90       -2.69086   0.00000  -0.00034   0.00006  -0.00027  -2.69113
   D91       -0.61965   0.00000  -0.00034   0.00006  -0.00028  -0.61993
   D92       -0.66239   0.00000  -0.00032   0.00005  -0.00028  -0.66266
   D93        1.46160   0.00000  -0.00032   0.00005  -0.00026   1.46134
   D94       -2.75037   0.00000  -0.00033   0.00005  -0.00027  -2.75064
   D95       -2.68017   0.00000  -0.00035   0.00004  -0.00031  -2.68048
   D96       -0.55618   0.00000  -0.00034   0.00004  -0.00030  -0.55647
   D97        1.51504   0.00000  -0.00035   0.00004  -0.00031   1.51473
   D98       -1.22359   0.00000   0.00012   0.00014   0.00026  -1.22333
   D99        1.93454   0.00000   0.00011   0.00015   0.00026   1.93480
   D100       2.90952   0.00000   0.00009   0.00015   0.00023   2.90975
   D101      -0.21553   0.00000   0.00008   0.00016   0.00024  -0.21530
   D102       0.85345   0.00000   0.00014   0.00016   0.00029   0.85375
   D103      -2.27160   0.00000   0.00013   0.00017   0.00030  -2.27130
   D104      -0.98883   0.00000  -0.00038  -0.00003  -0.00041  -0.98924
   D105      -3.07553   0.00000  -0.00037  -0.00003  -0.00040  -3.07593
   D106       1.11372   0.00000  -0.00036  -0.00003  -0.00038   1.11333
   D107      -3.10114   0.00000  -0.00038  -0.00004  -0.00042  -3.10156
   D108       1.09534   0.00000  -0.00037  -0.00004  -0.00040   1.09494
   D109      -0.99860   0.00000  -0.00035  -0.00004  -0.00039  -0.99898
   D110       1.10433   0.00000  -0.00040  -0.00003  -0.00043   1.10390
   D111      -0.98237   0.00000  -0.00039  -0.00002  -0.00041  -0.98279
   D112      -3.07631   0.00000  -0.00037  -0.00003  -0.00040  -3.07671
   D113       1.10207   0.00000  -0.00020  -0.00004  -0.00023   1.10184
   D114      -3.08904   0.00000  -0.00020  -0.00003  -0.00024  -3.08928
   D115      -0.99921   0.00000  -0.00020  -0.00003  -0.00024  -0.99945
   D116      -3.05287   0.00000  -0.00019  -0.00003  -0.00022  -3.05309
   D117      -0.96079   0.00000  -0.00020  -0.00003  -0.00023  -0.96102
   D118       1.12903   0.00000  -0.00020  -0.00003  -0.00023   1.12881
   D119      -0.97484   0.00000  -0.00017  -0.00004  -0.00021  -0.97505
   D120       1.11723   0.00000  -0.00017  -0.00004  -0.00021   1.11702
   D121      -3.07612   0.00000  -0.00018  -0.00004  -0.00021  -3.07634
   D122      -3.12822   0.00000  -0.00001   0.00002   0.00001  -3.12821
   D123       0.01457   0.00000   0.00000   0.00002   0.00002   0.01459
   D124      -0.00298   0.00000   0.00000   0.00000   0.00001  -0.00297
   D125       3.13982   0.00000   0.00001   0.00001   0.00001   3.13983
   D126       3.12722   0.00000   0.00000  -0.00001  -0.00001   3.12720
   D127      -0.01593   0.00000   0.00000  -0.00003  -0.00003  -0.01596
   D128       0.00204   0.00000   0.00000   0.00000  -0.00001   0.00203
   D129      -3.14111   0.00000  -0.00001  -0.00001  -0.00002  -3.14113
   D130       1.99993   0.00000   0.00003  -0.00009  -0.00006   1.99987
   D131      -0.10108   0.00000   0.00004  -0.00009  -0.00005  -0.10113
   D132      -2.18867   0.00000   0.00002  -0.00012  -0.00010  -2.18877
   D133      -0.03309   0.00000  -0.00005  -0.00018  -0.00022  -0.03331
   D134      -2.13411   0.00000  -0.00004  -0.00018  -0.00021  -2.13432
   D135       2.06149   0.00000  -0.00005  -0.00021  -0.00026   2.06123
   D136      -2.16820   0.00000  -0.00008  -0.00018  -0.00026  -2.16845
   D137       2.01397   0.00000  -0.00007  -0.00018  -0.00025   2.01372
   D138      -0.07362   0.00000  -0.00009  -0.00021  -0.00029  -0.07391
   D139      -2.04145   0.00000  -0.00045  -0.00039  -0.00084  -2.04229
   D140       2.19280   0.00000  -0.00040  -0.00035  -0.00074   2.19205
   D141       0.02900   0.00000  -0.00042  -0.00036  -0.00078   0.02822
   D142      -0.04154   0.00000  -0.00048  -0.00041  -0.00088  -0.04242
   D143      -2.09047   0.00000  -0.00043  -0.00036  -0.00078  -2.09126
   D144       2.02891   0.00000  -0.00045  -0.00037  -0.00082   2.02809
   D145       2.09921   0.00000  -0.00044  -0.00039  -0.00083   2.09839
   D146       0.05028   0.00000  -0.00038  -0.00034  -0.00073   0.04955
   D147      -2.11353   0.00000  -0.00041  -0.00036  -0.00076  -2.11429
   D148       3.07112   0.00000  -0.00006   0.00001  -0.00006   3.07106
   D149      -0.04682   0.00000  -0.00008   0.00000  -0.00008  -0.04690
   D150       0.01197   0.00000   0.00003   0.00000   0.00003   0.01199
   D151      -3.10597   0.00000   0.00001  -0.00001   0.00001  -3.10597
   D152      -3.06908   0.00000   0.00007  -0.00002   0.00004  -3.06904
   D153       0.06326   0.00000   0.00002   0.00000   0.00002   0.06328
   D154      -0.01165   0.00000  -0.00002  -0.00001  -0.00003  -0.01169
   D155       3.12068   0.00000  -0.00006   0.00001  -0.00006   3.12063
   D156       0.09747   0.00000   0.00056   0.00070   0.00126   0.09873
   D157       2.15099   0.00000   0.00049   0.00064   0.00113   2.15211
   D158      -1.96947   0.00000   0.00052   0.00066   0.00118  -1.96830
   D159       2.19364   0.00000   0.00055   0.00072   0.00127   2.19491
   D160      -2.03603   0.00000   0.00048   0.00066   0.00113  -2.03489
   D161       0.12670   0.00000   0.00051   0.00068   0.00119   0.12788
   D162      -1.98373   0.00000   0.00058   0.00075   0.00133  -1.98241
   D163       0.06979   0.00000   0.00051   0.00068   0.00119   0.07098
   D164       2.23251   0.00000   0.00054   0.00070   0.00125   2.23375
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13807   0.00000   0.00000   0.00000   0.00000  -3.13807
   D167      -3.14092   0.00000  -0.00001  -0.00001  -0.00001  -3.14093
   D168       0.00232   0.00000   0.00000  -0.00001  -0.00001   0.00231
   D169      -0.00001   0.00000   0.00001   0.00000   0.00000  -0.00001
   D170       3.13973   0.00000   0.00001   0.00000   0.00001   3.13974
   D171      -3.14005   0.00000   0.00001   0.00001   0.00002  -3.14003
   D172      -0.00031   0.00000   0.00001   0.00001   0.00002  -0.00029
   D173      -0.00160   0.00000  -0.00001   0.00001  -0.00001  -0.00161
   D174      -3.13743   0.00000   0.00001  -0.00001   0.00000  -3.13743
   D175       3.11622   0.00000   0.00000   0.00001   0.00001   3.11623
   D176      -0.01961   0.00000   0.00002  -0.00001   0.00002  -0.01959
   D177       0.00103   0.00000   0.00000   0.00003   0.00002   0.00105
   D178      -3.14087   0.00000  -0.00005   0.00004  -0.00001  -3.14088
   D179      -3.13140   0.00000   0.00004   0.00001   0.00005  -3.13135
   D180       0.00989   0.00000  -0.00001   0.00002   0.00001   0.00990
   D181       0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
   D182      -3.14033   0.00000   0.00001   0.00000   0.00000  -3.14033
   D183       3.14012   0.00000   0.00000   0.00000   0.00000   3.14012
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00111   0.00000   0.00000   0.00000   0.00000  -0.00111
   D186       3.13940   0.00000  -0.00001   0.00000  -0.00001   3.13939
   D187      -3.14084   0.00000  -0.00001   0.00000   0.00000  -3.14084
   D188      -0.00034   0.00000  -0.00001   0.00000  -0.00001  -0.00035
   D189       3.09252   0.00000   0.00004  -0.00001   0.00003   3.09255
   D190      -0.00918   0.00000  -0.00001   0.00001   0.00000  -0.00918
   D191      -0.05485   0.00000   0.00001   0.00001   0.00002  -0.05483
   D192       3.12664   0.00000  -0.00003   0.00002  -0.00001   3.12662
   D193      -3.09219   0.00000  -0.00003  -0.00001  -0.00003  -3.09223
   D194       0.00946   0.00000   0.00002  -0.00002   0.00000   0.00946
   D195       0.04971   0.00000   0.00002  -0.00002   0.00000   0.04971
   D196      -3.13182   0.00000   0.00007  -0.00004   0.00003  -3.13179
         Item               Value     Threshold  Converged?
 Maximum Force            0.000053     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.011195     0.001800     NO 
 RMS     Displacement     0.001681     0.001200     NO 
 Predicted change in Energy=-8.221535D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.281655   -1.779889   -0.560230
      2         15           0       -0.413285   -1.250128    2.560797
      3          8           0        0.131961   -0.990412    1.055363
      4          8           0        3.806624   -0.363156   -0.519895
      5          8           0        7.186151   -0.345762   -0.676276
      6          8           0       -4.064300   -2.501040   -1.488243
      7          8           0       -3.226466   -2.347475    0.736472
      8          8           0       -0.901813   -2.752344    2.530439
      9          8           0        0.955874   -1.305134    3.344401
     10          8           0        2.896608    0.080649    1.510427
     11          8           0       -1.434293   -0.275423    2.924391
     12          7           0       -1.749398   -1.630573   -1.142184
     13          7           0        1.839757    0.805706   -0.474754
     14          7           0       -5.431622    3.676217   -0.252232
     15          6           0       -0.451790    0.040870    0.300404
     16          6           0        0.589760    1.197154    0.135176
     17          6           0       -0.919457   -0.462680   -1.085966
     18          6           0       -1.201667   -2.745889   -1.885276
     19          6           0       -0.073451    2.364180   -0.620221
     20          6           0       -0.101047   -3.550241   -1.172639
     21          6           0        0.677040    3.637234   -0.448745
     22          6           0        4.981934   -0.847918    0.152417
     23          6           0       -3.832938   -0.216573   -0.462590
     24          6           0       -0.706214   -4.591409   -0.256425
     25          6           0        0.783221   -4.211508   -2.209412
     26          6           0        5.486308   -2.050392   -0.652707
     27          6           0        2.809468    0.172532    0.271864
     28          6           0        6.095791    0.205842    0.062620
     29          6           0        6.839079   -1.627599   -1.211065
     30          6           0        0.684013    4.286733    0.792226
     31          6           0        1.364698    4.207531   -1.525442
     32          6           0       -4.361733    0.416774   -1.600612
     33          6           0       -3.886445    0.480939    0.757017
     34          6           0        1.372569    5.487380    0.952361
     35          6           0        2.052036    5.409798   -1.362626
     36          6           0       -4.905925    1.684410   -1.547389
     37          6           0       -4.425216    1.751440    0.843082
     38          6           0        2.057769    6.050935   -0.124490
     39          6           0       -4.946449    2.392500   -0.313295
     40          1           0       -1.337470    0.465078    0.866445
     41          1           0        0.843998    1.564055    1.178543
     42          1           0       -0.001246   -0.644766   -1.713879
     43          1           0       -1.492112    0.398713   -1.547260
     44          1           0       -2.047287   -3.449832   -2.147072
     45          1           0       -0.784955   -2.358737   -2.861278
     46          1           0       -0.170947    2.118524   -1.711345
     47          1           0       -1.111287    2.490000   -0.207064
     48          1           0        0.529760   -2.848522   -0.555214
     49          1           0        1.849204    0.654029   -1.457664
     50          1           0        4.742206   -1.114359    1.214729
     51          1           0       -1.392464   -4.110821    0.484490
     52          1           0        0.098582   -5.122851    0.306366
     53          1           0       -1.285285   -5.346019   -0.841926
     54          1           0        1.304781   -3.444371   -2.830836
     55          1           0        1.554183   -4.843079   -1.705711
     56          1           0        0.178937   -4.864294   -2.884658
     57          1           0        4.771877   -2.304707   -1.474472
     58          1           0        5.585123   -2.942073    0.012889
     59          1           0        6.494900    0.472881    1.074129
     60          1           0        5.749727    1.126043   -0.474435
     61          1           0        7.661721   -2.326551   -0.911956
     62          1           0        6.816673   -1.526385   -2.326832
     63          1           0        0.143849    3.844908    1.643469
     64          1           0        1.365556    3.706308   -2.504633
     65          1           0       -4.359636   -0.129664   -2.561786
     66          1           0       -3.496449    0.003914    1.681139
     67          1           0        1.376240    5.989927    1.930909
     68          1           0        2.591738    5.850910   -2.213494
     69          1           0       -5.313062    2.143544   -2.460204
     70          1           0       -4.447070    2.262832    1.817662
     71          1           0        2.601835    6.998028    0.003555
     72          1           0       -1.820789   -2.904796    2.283773
     73          1           0        1.758532   -1.128007    2.846068
     74          1           0       -5.605920    4.074417    0.637675
     75          1           0       -5.949750    4.024911   -1.020420
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991255      0.0669995      0.0491911
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2744.0500838020 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692684951155     A.U. after   10 cycles
             Convg  =    0.5492D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000021170    0.000038923    0.000011588
      2       15           0.000053248   -0.000028912    0.000000578
      3        8           0.000008989    0.000016764    0.000006873
      4        8          -0.000001152    0.000020867   -0.000010604
      5        8          -0.000010088    0.000017531    0.000016445
      6        8          -0.000009408   -0.000009020    0.000016308
      7        8          -0.000000565   -0.000022298   -0.000019024
      8        8          -0.000005932    0.000007893   -0.000015566
      9        8          -0.000015744   -0.000008065    0.000017595
     10        8           0.000002073   -0.000005483    0.000011574
     11        8          -0.000024364    0.000004806   -0.000001977
     12        7          -0.000026311   -0.000030324    0.000008797
     13        7           0.000029772    0.000013147   -0.000008723
     14        7          -0.000001518    0.000012057    0.000000064
     15        6           0.000011510   -0.000016473   -0.000019535
     16        6          -0.000009569    0.000007704    0.000005043
     17        6          -0.000026418    0.000015403    0.000008587
     18        6           0.000009869    0.000008952   -0.000006505
     19        6           0.000008669    0.000001040    0.000005878
     20        6           0.000004732   -0.000004509   -0.000003414
     21        6          -0.000004666   -0.000001156   -0.000008628
     22        6          -0.000003886   -0.000010755   -0.000021509
     23        6           0.000011189   -0.000000926   -0.000010456
     24        6           0.000005128   -0.000002028   -0.000000355
     25        6           0.000002332   -0.000001331    0.000007310
     26        6           0.000004278    0.000002013    0.000004430
     27        6           0.000018311   -0.000025690    0.000012270
     28        6          -0.000002734   -0.000000465   -0.000000830
     29        6           0.000001344   -0.000009285   -0.000007373
     30        6           0.000005267    0.000004890    0.000002651
     31        6           0.000002438    0.000002008    0.000003798
     32        6          -0.000009118    0.000010413    0.000003703
     33        6          -0.000005799    0.000000052    0.000004422
     34        6          -0.000001300   -0.000001049   -0.000002020
     35        6           0.000001371    0.000000784    0.000001099
     36        6          -0.000003723   -0.000013864    0.000017251
     37        6          -0.000002435    0.000008946    0.000003878
     38        6           0.000002439    0.000002931    0.000000628
     39        6           0.000007220   -0.000007267   -0.000016245
     40        1           0.000009376   -0.000002867    0.000001090
     41        1          -0.000005379   -0.000005711    0.000001393
     42        1           0.000000947    0.000000994    0.000001072
     43        1           0.000000608   -0.000005921    0.000005636
     44        1          -0.000004097    0.000003782    0.000000859
     45        1           0.000000946   -0.000003469    0.000002074
     46        1          -0.000003914    0.000002133    0.000006636
     47        1          -0.000008286    0.000003059   -0.000004284
     48        1          -0.000003456    0.000003734    0.000004117
     49        1          -0.000010673   -0.000001312    0.000009055
     50        1          -0.000007535    0.000014515    0.000004906
     51        1          -0.000000759    0.000002234   -0.000006223
     52        1          -0.000002415   -0.000000717    0.000001088
     53        1          -0.000002531   -0.000002095   -0.000001406
     54        1           0.000000601   -0.000000081   -0.000000773
     55        1          -0.000000168    0.000001320    0.000000159
     56        1          -0.000000736    0.000000673   -0.000000955
     57        1          -0.000002163   -0.000000057   -0.000002036
     58        1          -0.000002518   -0.000005165    0.000001157
     59        1          -0.000000666   -0.000004083   -0.000005327
     60        1           0.000004199    0.000001628   -0.000002078
     61        1          -0.000000804   -0.000002701   -0.000003211
     62        1           0.000002974   -0.000000708    0.000003896
     63        1          -0.000002110   -0.000001248   -0.000002642
     64        1           0.000000415    0.000001097    0.000001576
     65        1           0.000001275   -0.000001887    0.000000142
     66        1           0.000002547   -0.000006022   -0.000008355
     67        1           0.000001036    0.000000603    0.000000039
     68        1          -0.000000919   -0.000000381    0.000000797
     69        1          -0.000000249    0.000003358   -0.000001354
     70        1          -0.000001300   -0.000001902   -0.000002266
     71        1          -0.000000291   -0.000000783   -0.000000952
     72        1          -0.000002275    0.000003995   -0.000005796
     73        1          -0.000006738    0.000001347   -0.000014348
     74        1          -0.000000019    0.000001874   -0.000002580
     75        1          -0.000001542    0.000002542    0.000000889
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000053248 RMS     0.000009699

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000044271 RMS     0.000007103
 Search for a local minimum.
 Step number  53 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53
 DE= -1.18D-07 DEPred=-8.22D-08 R= 1.44D+00
 Trust test= 1.44D+00 RLast= 8.60D-03 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00061   0.00133   0.00141   0.00238   0.00286
     Eigenvalues ---    0.00302   0.00365   0.00399   0.00426   0.00624
     Eigenvalues ---    0.00806   0.00847   0.00900   0.01065   0.01204
     Eigenvalues ---    0.01326   0.01486   0.01553   0.01566   0.01712
     Eigenvalues ---    0.01941   0.01954   0.01998   0.02107   0.02151
     Eigenvalues ---    0.02153   0.02156   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02158   0.02160
     Eigenvalues ---    0.02161   0.02173   0.02195   0.02305   0.02465
     Eigenvalues ---    0.02685   0.02967   0.03439   0.03617   0.04002
     Eigenvalues ---    0.04165   0.04217   0.04504   0.04693   0.04809
     Eigenvalues ---    0.04869   0.05078   0.05118   0.05183   0.05343
     Eigenvalues ---    0.05409   0.05463   0.05585   0.05614   0.05622
     Eigenvalues ---    0.05664   0.05678   0.05732   0.05762   0.05891
     Eigenvalues ---    0.05974   0.06308   0.06558   0.06630   0.06786
     Eigenvalues ---    0.07271   0.07633   0.08506   0.08674   0.09353
     Eigenvalues ---    0.10112   0.10379   0.10611   0.10909   0.11225
     Eigenvalues ---    0.11563   0.11615   0.11711   0.11919   0.12692
     Eigenvalues ---    0.12940   0.13521   0.13822   0.14276   0.15167
     Eigenvalues ---    0.15398   0.15666   0.15944   0.15969   0.15981
     Eigenvalues ---    0.15993   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16005   0.16011   0.16025   0.16028
     Eigenvalues ---    0.16050   0.16068   0.16140   0.16170   0.16371
     Eigenvalues ---    0.16412   0.17094   0.17985   0.18082   0.18945
     Eigenvalues ---    0.20636   0.20758   0.20964   0.21282   0.21999
     Eigenvalues ---    0.22002   0.22017   0.22187   0.22275   0.22699
     Eigenvalues ---    0.22950   0.23402   0.23617   0.23816   0.24491
     Eigenvalues ---    0.24848   0.24964   0.25038   0.25220   0.25727
     Eigenvalues ---    0.26690   0.27435   0.29109   0.29252   0.29662
     Eigenvalues ---    0.30311   0.30934   0.31194   0.32071   0.32366
     Eigenvalues ---    0.32753   0.33458   0.33763   0.33906   0.33989
     Eigenvalues ---    0.34073   0.34108   0.34140   0.34170   0.34206
     Eigenvalues ---    0.34219   0.34225   0.34237   0.34283   0.34285
     Eigenvalues ---    0.34355   0.34373   0.34404   0.34479   0.34577
     Eigenvalues ---    0.34786   0.34814   0.35006   0.35112   0.35161
     Eigenvalues ---    0.35182   0.35201   0.35237   0.35255   0.35271
     Eigenvalues ---    0.35278   0.35448   0.35890   0.36147   0.37328
     Eigenvalues ---    0.38889   0.39080   0.39347   0.42034   0.42105
     Eigenvalues ---    0.42366   0.42833   0.43702   0.43903   0.45477
     Eigenvalues ---    0.45752   0.45838   0.46108   0.46331   0.46362
     Eigenvalues ---    0.46412   0.46490   0.46541   0.46778   0.46846
     Eigenvalues ---    0.47089   0.48131   0.49196   0.49897   0.50864
     Eigenvalues ---    0.51111   0.52514   0.54526   0.58240   0.61258
     Eigenvalues ---    0.66620   0.74924   0.76205   0.82641   0.87243
     Eigenvalues ---    0.93497   0.96404   1.05593   2.043451000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    53   52   51   50   49
 RFO step:  Lambda=-3.18157391D-08.
 DIIS coeffs:      1.61746     -0.20587     -0.68220      0.13430      0.13631
 Iteration  1 RMS(Cart)=  0.00192254 RMS(Int)=  0.00000185
 Iteration  2 RMS(Cart)=  0.00000261 RMS(Int)=  0.00000010
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000010
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66833  -0.00002  -0.00001   0.00000  -0.00001   2.66832
    R2        2.67691  -0.00003   0.00000  -0.00001  -0.00001   2.67689
    R3        3.11018   0.00000  -0.00001   0.00001   0.00000   3.11018
    R4        3.13797  -0.00001   0.00001  -0.00001  -0.00001   3.13797
    R5        3.06525  -0.00002  -0.00004   0.00001  -0.00004   3.06521
    R6        2.98567   0.00001   0.00002   0.00000   0.00002   2.98569
    R7        2.98293   0.00002   0.00001   0.00000   0.00001   2.98294
    R8        2.75454  -0.00002  -0.00001  -0.00001  -0.00002   2.75452
    R9        2.65523  -0.00001   0.00000   0.00001   0.00001   2.65524
   R10        2.71776   0.00001  -0.00003   0.00001  -0.00002   2.71774
   R11        2.61040   0.00004   0.00003   0.00001   0.00004   2.61044
   R12        2.69849   0.00000   0.00000   0.00001   0.00001   2.69850
   R13        2.70539   0.00000   0.00000   0.00001   0.00001   2.70539
   R14        1.82102   0.00000   0.00000   0.00000   0.00000   1.82101
   R15        1.81647   0.00001   0.00001   0.00001   0.00002   1.81648
   R16        2.35275   0.00001  -0.00003   0.00000  -0.00003   2.35272
   R17        2.70959  -0.00001   0.00000   0.00000   0.00000   2.70959
   R18        2.73594   0.00001   0.00000  -0.00001  -0.00001   2.73593
   R19        2.73047  -0.00001   0.00001  -0.00001   0.00000   2.73047
   R20        2.60391  -0.00001   0.00003   0.00000   0.00003   2.60394
   R21        1.87950  -0.00001   0.00005  -0.00001   0.00005   1.87955
   R22        2.59592  -0.00002  -0.00003  -0.00001  -0.00004   2.59587
   R23        1.87157   0.00000  -0.00001   0.00000  -0.00001   1.87156
   R24        1.87088   0.00000  -0.00001   0.00000  -0.00001   1.87087
   R25        2.95736  -0.00002  -0.00002  -0.00002  -0.00003   2.95732
   R26        2.92407  -0.00003   0.00000  -0.00002  -0.00003   2.92405
   R27        2.14197   0.00001   0.00000  -0.00001  -0.00001   2.14196
   R28        2.91068  -0.00001   0.00001   0.00000   0.00001   2.91069
   R29        2.14454   0.00000   0.00001   0.00000   0.00001   2.14455
   R30        2.13007   0.00000   0.00004  -0.00001   0.00003   2.13009
   R31        2.14025   0.00000  -0.00003   0.00001  -0.00002   2.14023
   R32        2.90686   0.00000  -0.00001   0.00001   0.00000   2.90686
   R33        2.13727   0.00000   0.00001   0.00000   0.00001   2.13728
   R34        2.13474   0.00000  -0.00001   0.00000  -0.00001   2.13472
   R35        2.81138  -0.00001   0.00001  -0.00001   0.00000   2.81138
   R36        2.12155  -0.00001  -0.00002   0.00000  -0.00002   2.12153
   R37        2.12427  -0.00001   0.00000  -0.00001  -0.00001   2.12426
   R38        2.85949  -0.00001   0.00002  -0.00004  -0.00001   2.85948
   R39        2.86224  -0.00001  -0.00001  -0.00002  -0.00002   2.86221
   R40        2.13090   0.00000   0.00000   0.00000   0.00000   2.13090
   R41        2.64690   0.00000   0.00000  -0.00001   0.00000   2.64690
   R42        2.64385  -0.00001   0.00000  -0.00001  -0.00001   2.64384
   R43        2.89601   0.00000   0.00000   0.00002   0.00002   2.89602
   R44        2.90253   0.00000   0.00000   0.00001   0.00001   2.90255
   R45        2.11866   0.00001   0.00001   0.00000   0.00001   2.11867
   R46        2.65629  -0.00001  -0.00002   0.00000  -0.00002   2.65627
   R47        2.65695   0.00000   0.00001   0.00001   0.00002   2.65697
   R48        2.11350  -0.00001   0.00001  -0.00001   0.00000   2.11351
   R49        2.11012   0.00000   0.00001   0.00000   0.00000   2.11013
   R50        2.11072   0.00000  -0.00001   0.00000  -0.00001   2.11072
   R51        2.10998   0.00000   0.00001   0.00000   0.00000   2.10998
   R52        2.11022   0.00000   0.00001   0.00000   0.00001   2.11023
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87866   0.00000   0.00001   0.00002   0.00002   2.87868
   R55        2.11310   0.00000   0.00000  -0.00001   0.00000   2.11310
   R56        2.11098   0.00000  -0.00002   0.00000  -0.00002   2.11097
   R57        2.11594   0.00000  -0.00002  -0.00001  -0.00002   2.11592
   R58        2.11696   0.00000   0.00001   0.00000   0.00001   2.11697
   R59        2.11678   0.00000  -0.00001  -0.00001  -0.00001   2.11677
   R60        2.11757   0.00000  -0.00001   0.00000  -0.00001   2.11757
   R61        2.63297   0.00000   0.00000   0.00000   0.00000   2.63297
   R62        2.08007   0.00000   0.00001   0.00000   0.00000   2.08008
   R63        2.63506   0.00000   0.00000  -0.00001   0.00000   2.63506
   R64        2.07873   0.00000   0.00000   0.00000   0.00000   2.07873
   R65        2.60883   0.00000   0.00000   0.00001   0.00001   2.60884
   R66        2.08937   0.00000   0.00000   0.00000   0.00000   2.08937
   R67        2.61292  -0.00001  -0.00001   0.00000  -0.00001   2.61291
   R68        2.09892  -0.00001   0.00000   0.00000   0.00000   2.09891
   R69        2.63663   0.00000   0.00000   0.00000   0.00000   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63484   0.00000   0.00000   0.00000   0.00000   2.63484
   R72        2.07856   0.00000   0.00000   0.00000   0.00000   2.07856
   R73        2.68981  -0.00002  -0.00001  -0.00001  -0.00001   2.68979
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68571   0.00000   0.00001   0.00001   0.00002   2.68572
   R76        2.08025   0.00000   0.00000   0.00000   0.00000   2.08025
   R77        2.07817   0.00000   0.00000   0.00000   0.00000   2.07817
    A1        2.00267   0.00000   0.00003   0.00000   0.00003   2.00270
    A2        1.90707   0.00002  -0.00002   0.00002   0.00001   1.90707
    A3        1.91288   0.00000   0.00001  -0.00001   0.00000   1.91288
    A4        1.90049   0.00000   0.00001   0.00001   0.00002   1.90051
    A5        1.91381   0.00000  -0.00005  -0.00001  -0.00006   1.91375
    A6        1.81776  -0.00003   0.00001  -0.00001   0.00000   1.81776
    A7        1.81145  -0.00003   0.00012  -0.00001   0.00010   1.81156
    A8        1.74644  -0.00001  -0.00008  -0.00004  -0.00012   1.74633
    A9        1.93895   0.00001  -0.00005   0.00000  -0.00005   1.93890
   A10        1.81791   0.00001  -0.00027   0.00005  -0.00022   1.81769
   A11        2.00865   0.00003   0.00008   0.00001   0.00009   2.00874
   A12        2.10254  -0.00002   0.00017  -0.00001   0.00016   2.10270
   A13        2.06751   0.00001   0.00010  -0.00002   0.00008   2.06759
   A14        2.04058   0.00004  -0.00009  -0.00002  -0.00010   2.04048
   A15        1.93269   0.00000  -0.00005  -0.00004  -0.00009   1.93260
   A16        2.03780   0.00001  -0.00001   0.00000  -0.00001   2.03779
   A17        2.04936  -0.00001  -0.00001  -0.00001  -0.00002   2.04935
   A18        2.21293  -0.00002   0.00002   0.00003   0.00005   2.21298
   A19        2.05308   0.00001   0.00001  -0.00001   0.00000   2.05308
   A20        2.01375   0.00001   0.00000  -0.00001  -0.00002   2.01373
   A21        2.09969  -0.00001   0.00000  -0.00003  -0.00003   2.09966
   A22        2.05635   0.00001  -0.00007   0.00001  -0.00006   2.05629
   A23        2.04735   0.00000  -0.00010  -0.00001  -0.00011   2.04724
   A24        2.06897   0.00000   0.00005   0.00002   0.00006   2.06903
   A25        2.07086   0.00000   0.00004   0.00002   0.00006   2.07092
   A26        2.05272   0.00000   0.00005   0.00002   0.00007   2.05279
   A27        1.89918  -0.00001   0.00003   0.00001   0.00004   1.89922
   A28        1.94778   0.00000  -0.00008  -0.00002  -0.00009   1.94769
   A29        1.90815   0.00001  -0.00004   0.00001  -0.00004   1.90812
   A30        1.92517   0.00000  -0.00001  -0.00001  -0.00002   1.92515
   A31        1.87156   0.00001  -0.00005   0.00001  -0.00003   1.87152
   A32        1.91034   0.00000   0.00015   0.00000   0.00015   1.91049
   A33        2.00442  -0.00001   0.00004  -0.00001   0.00002   2.00445
   A34        1.95061   0.00001  -0.00003   0.00001  -0.00002   1.95058
   A35        1.85655   0.00000  -0.00002  -0.00001  -0.00003   1.85652
   A36        1.90183  -0.00001   0.00001  -0.00001   0.00000   1.90183
   A37        1.86597   0.00001  -0.00001   0.00003   0.00002   1.86599
   A38        1.87801   0.00000   0.00001   0.00000   0.00001   1.87802
   A39        2.06591  -0.00002   0.00007  -0.00004   0.00003   2.06594
   A40        1.89451   0.00001  -0.00004   0.00000  -0.00004   1.89448
   A41        1.88689   0.00001  -0.00001   0.00002   0.00002   1.88691
   A42        1.88123   0.00001  -0.00006   0.00000  -0.00006   1.88117
   A43        1.84443   0.00000   0.00001   0.00000   0.00001   1.84444
   A44        1.88373   0.00000   0.00003   0.00002   0.00005   1.88378
   A45        2.02164   0.00000   0.00000   0.00000   0.00000   2.02164
   A46        1.89170   0.00001  -0.00001   0.00001   0.00000   1.89170
   A47        1.89546  -0.00001  -0.00001  -0.00003  -0.00004   1.89541
   A48        1.89309  -0.00001  -0.00001   0.00002   0.00001   1.89310
   A49        1.89182   0.00001   0.00000   0.00000   0.00000   1.89182
   A50        1.86411   0.00000   0.00004   0.00000   0.00004   1.86415
   A51        1.95478   0.00000  -0.00006   0.00001  -0.00005   1.95473
   A52        1.92650   0.00000   0.00000   0.00000   0.00001   1.92651
   A53        1.87768   0.00000   0.00006  -0.00001   0.00005   1.87773
   A54        1.92098   0.00000   0.00005  -0.00001   0.00004   1.92102
   A55        1.90456   0.00000  -0.00001  -0.00001  -0.00001   1.90454
   A56        1.87709   0.00000  -0.00005   0.00001  -0.00005   1.87704
   A57        1.93280   0.00000  -0.00001   0.00000  -0.00001   1.93279
   A58        1.90593   0.00000  -0.00001   0.00001   0.00000   1.90594
   A59        1.90554   0.00000  -0.00002   0.00002  -0.00001   1.90553
   A60        1.92575   0.00000   0.00002  -0.00002   0.00000   1.92575
   A61        1.89692   0.00000   0.00001  -0.00001   0.00000   1.89692
   A62        1.89641   0.00000   0.00001   0.00000   0.00001   1.89642
   A63        2.09604  -0.00001  -0.00001   0.00000  -0.00002   2.09602
   A64        2.10372   0.00000   0.00000   0.00000   0.00000   2.10372
   A65        2.08331   0.00000   0.00001   0.00000   0.00001   2.08332
   A66        1.86277   0.00000  -0.00007  -0.00005  -0.00012   1.86265
   A67        1.91141   0.00000   0.00014   0.00010   0.00024   1.91165
   A68        1.92656   0.00000  -0.00007  -0.00005  -0.00012   1.92644
   A69        1.84308   0.00000  -0.00001  -0.00001  -0.00001   1.84307
   A70        1.96243   0.00000   0.00002   0.00001   0.00003   1.96246
   A71        1.95358   0.00000   0.00000   0.00000  -0.00001   1.95357
   A72        2.09610   0.00001   0.00008   0.00001   0.00009   2.09619
   A73        2.13021  -0.00001  -0.00009   0.00000  -0.00009   2.13012
   A74        2.05379   0.00000   0.00001   0.00000   0.00000   2.05380
   A75        1.92927   0.00000  -0.00001  -0.00001  -0.00002   1.92925
   A76        1.92240   0.00000   0.00002  -0.00001   0.00001   1.92240
   A77        1.93350   0.00000   0.00000  -0.00001   0.00000   1.93349
   A78        1.88900   0.00000  -0.00002   0.00001  -0.00001   1.88898
   A79        1.89596   0.00000   0.00003   0.00001   0.00004   1.89599
   A80        1.89264   0.00000  -0.00002   0.00001  -0.00001   1.89264
   A81        1.93234   0.00000   0.00001   0.00000   0.00001   1.93234
   A82        1.91903   0.00000   0.00001   0.00000   0.00000   1.91903
   A83        1.93175   0.00000   0.00001   0.00000   0.00001   1.93176
   A84        1.89350   0.00000  -0.00001   0.00000  -0.00001   1.89349
   A85        1.89424   0.00000   0.00000   0.00000   0.00000   1.89424
   A86        1.89200   0.00000  -0.00001   0.00000  -0.00001   1.89199
   A87        1.84114   0.00000  -0.00003  -0.00002  -0.00005   1.84109
   A88        1.93293   0.00000   0.00001   0.00002   0.00002   1.93295
   A89        1.92027   0.00000  -0.00002  -0.00002  -0.00004   1.92023
   A90        1.94028   0.00000  -0.00001   0.00000  -0.00001   1.94027
   A91        1.94055   0.00000   0.00000   0.00000   0.00001   1.94056
   A92        1.88899   0.00000   0.00005   0.00001   0.00006   1.88905
   A93        2.08410   0.00001  -0.00004  -0.00002  -0.00006   2.08404
   A94        1.95588  -0.00001  -0.00001   0.00002   0.00001   1.95589
   A95        2.24234  -0.00001   0.00005   0.00000   0.00005   2.24240
   A96        1.89544   0.00000  -0.00004  -0.00004  -0.00008   1.89536
   A97        1.86231   0.00000  -0.00007  -0.00005  -0.00013   1.86218
   A98        1.88086   0.00000   0.00009   0.00007   0.00017   1.88103
   A99        1.94904   0.00000   0.00007   0.00005   0.00013   1.94917
   A100       1.94717   0.00000  -0.00008  -0.00004  -0.00011   1.94706
   A101       1.92548   0.00000   0.00003   0.00000   0.00003   1.92550
   A102       1.90379   0.00000  -0.00005  -0.00004  -0.00009   1.90370
   A103       1.85553   0.00000  -0.00007  -0.00005  -0.00012   1.85541
   A104       1.87122   0.00000   0.00009   0.00008   0.00017   1.87139
   A105       1.96180   0.00000   0.00004   0.00004   0.00007   1.96188
   A106       1.95226   0.00000  -0.00003  -0.00003  -0.00006   1.95220
   A107       1.91445   0.00000   0.00003   0.00001   0.00004   1.91448
   A108       2.09887   0.00000  -0.00001   0.00000  -0.00001   2.09886
   A109       2.09047   0.00000   0.00000   0.00000   0.00000   2.09047
   A110       2.09384   0.00000   0.00000   0.00000   0.00000   2.09385
   A111       2.09888   0.00000  -0.00001   0.00000  -0.00001   2.09887
   A112       2.09405   0.00000   0.00000   0.00000  -0.00001   2.09404
   A113       2.09026   0.00000   0.00001   0.00000   0.00001   2.09028
   A114       2.13035   0.00000   0.00000   0.00000   0.00000   2.13035
   A115       2.07193   0.00000  -0.00001   0.00000   0.00000   2.07193
   A116       2.08067   0.00000   0.00001  -0.00001   0.00000   2.08068
   A117       2.12312   0.00000   0.00000   0.00000   0.00000   2.12312
   A118       2.08897   0.00000   0.00000  -0.00001   0.00000   2.08896
   A119       2.07106   0.00000   0.00000   0.00001   0.00001   2.07107
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09157   0.00000   0.00000   0.00000  -0.00001   2.09157
   A122       2.09485   0.00000   0.00000   0.00000   0.00001   2.09485
   A123       2.09691   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09130   0.00000   0.00000   0.00000   0.00000   2.09130
   A125       2.09498   0.00000   0.00000   0.00000  -0.00001   2.09497
   A126       2.09605   0.00000  -0.00001   0.00000   0.00000   2.09605
   A127       2.09118   0.00000   0.00000   0.00000  -0.00001   2.09117
   A128       2.09594   0.00000   0.00001   0.00000   0.00001   2.09595
   A129       2.10218   0.00000  -0.00001   0.00000  -0.00001   2.10217
   A130       2.08254   0.00000   0.00000   0.00001   0.00001   2.08256
   A131       2.09846   0.00000   0.00000  -0.00001   0.00000   2.09846
   A132       2.09164   0.00000   0.00000   0.00000   0.00000   2.09164
   A133       2.09549   0.00000   0.00000   0.00000   0.00000   2.09549
   A134       2.09605   0.00000   0.00000   0.00000   0.00000   2.09605
   A135       2.11003   0.00000   0.00000   0.00000   0.00000   2.11003
   A136       2.11167  -0.00001  -0.00001   0.00000  -0.00001   2.11166
   A137       2.06079   0.00000   0.00001   0.00000   0.00001   2.06079
    D1        2.41484   0.00000   0.00032   0.00006   0.00038   2.41522
    D2       -0.63336  -0.00001  -0.00005   0.00002  -0.00002  -0.63338
    D3       -1.66864   0.00001   0.00035   0.00008   0.00043  -1.66821
    D4        1.56634   0.00001  -0.00002   0.00005   0.00003   1.56637
    D5        0.37213   0.00000   0.00031   0.00006   0.00037   0.37250
    D6       -2.67607   0.00000  -0.00006   0.00003  -0.00003  -2.67610
    D7       -0.58677   0.00000  -0.00029  -0.00010  -0.00039  -0.58716
    D8        2.46858   0.00000  -0.00036  -0.00005  -0.00040   2.46818
    D9       -2.79979  -0.00001  -0.00030  -0.00008  -0.00039  -2.80018
   D10        0.25557   0.00000  -0.00037  -0.00003  -0.00040   0.25517
   D11        1.45190   0.00001  -0.00030  -0.00008  -0.00038   1.45152
   D12       -1.77593   0.00001  -0.00037  -0.00003  -0.00039  -1.77632
   D13        2.11971   0.00002  -0.00018  -0.00001  -0.00019   2.11952
   D14       -2.28866   0.00001  -0.00046   0.00002  -0.00043  -2.28910
   D15       -0.04861  -0.00001  -0.00032  -0.00002  -0.00034  -0.04895
   D16       -1.57197  -0.00001   0.00025  -0.00017   0.00008  -1.57189
   D17        2.89034   0.00001   0.00038  -0.00014   0.00025   2.89059
   D18        0.55044   0.00001   0.00032  -0.00017   0.00015   0.55059
   D19        0.07060   0.00001   0.00013  -0.00040  -0.00028   0.07032
   D20        1.94025  -0.00002   0.00015  -0.00042  -0.00026   1.93998
   D21       -2.05700   0.00001   0.00015  -0.00036  -0.00021  -2.05721
   D22        1.92203   0.00001  -0.00026   0.00002  -0.00024   1.92179
   D23       -2.23273   0.00000  -0.00030   0.00000  -0.00030  -2.23303
   D24       -0.11685   0.00000  -0.00019  -0.00001  -0.00020  -0.11705
   D25        2.55819   0.00001   0.00158   0.00121   0.00279   2.56098
   D26       -1.73781   0.00001   0.00161   0.00123   0.00283  -1.73498
   D27        0.42066   0.00001   0.00165   0.00126   0.00290   0.42357
   D28       -0.13752   0.00000   0.00019  -0.00002   0.00017  -0.13734
   D29        2.96319   0.00000   0.00015   0.00001   0.00016   2.96335
   D30        0.10836   0.00000   0.00130   0.00100   0.00230   0.11066
   D31        2.21177   0.00001   0.00132   0.00101   0.00233   2.21411
   D32       -2.00352   0.00001   0.00137   0.00102   0.00239  -2.00113
   D33       -0.13118   0.00000  -0.00133  -0.00104  -0.00238  -0.13356
   D34       -2.25050  -0.00001  -0.00131  -0.00104  -0.00234  -2.25284
   D35        1.98593   0.00000  -0.00135  -0.00106  -0.00241   1.98352
   D36        1.14592  -0.00001  -0.00061  -0.00016  -0.00077   1.14516
   D37       -2.98727  -0.00001  -0.00067  -0.00019  -0.00086  -2.98812
   D38       -0.94816   0.00000  -0.00066  -0.00015  -0.00081  -0.94896
   D39       -2.08724  -0.00001  -0.00025  -0.00013  -0.00037  -2.08762
   D40        0.06275   0.00000  -0.00031  -0.00016  -0.00047   0.06229
   D41        2.10186   0.00000  -0.00030  -0.00012  -0.00042   2.10145
   D42       -1.89336   0.00000   0.00035   0.00005   0.00040  -1.89297
   D43        0.23809   0.00000   0.00033   0.00008   0.00041   0.23850
   D44        2.25709   0.00000   0.00036   0.00007   0.00043   2.25753
   D45        1.33098   0.00000   0.00002   0.00002   0.00004   1.33102
   D46       -2.82075   0.00000   0.00000   0.00005   0.00005  -2.82069
   D47       -0.80174   0.00000   0.00004   0.00004   0.00008  -0.80167
   D48       -1.39068  -0.00001   0.00042   0.00008   0.00051  -1.39017
   D49        2.71461   0.00000   0.00041   0.00010   0.00051   2.71512
   D50        0.66959   0.00000   0.00042   0.00010   0.00052   0.67012
   D51        1.32137   0.00000  -0.00002  -0.00001  -0.00004   1.32133
   D52       -0.85653   0.00000  -0.00004   0.00001  -0.00003  -0.85656
   D53       -2.90155   0.00000  -0.00002   0.00000  -0.00002  -2.90157
   D54        2.92805   0.00001  -0.00034  -0.00014  -0.00048   2.92757
   D55       -0.25904   0.00000  -0.00038  -0.00011  -0.00049  -0.25953
   D56        0.21385   0.00000   0.00010  -0.00004   0.00005   0.21391
   D57       -2.97323  -0.00001   0.00005  -0.00002   0.00004  -2.97320
   D58        2.94119   0.00000   0.00018   0.00005   0.00023   2.94142
   D59       -0.24144   0.00000   0.00021   0.00007   0.00028  -0.24115
   D60        0.25420   0.00000  -0.00016  -0.00008  -0.00024   0.25396
   D61       -2.92843   0.00000  -0.00013  -0.00006  -0.00019  -2.92862
   D62        0.99604   0.00000   0.00035   0.00009   0.00043   0.99647
   D63       -3.08388   0.00000   0.00034   0.00008   0.00042  -3.08346
   D64       -1.05891  -0.00001   0.00035   0.00009   0.00044  -1.05847
   D65       -1.14607   0.00000   0.00043   0.00011   0.00054  -1.14553
   D66        1.05721   0.00000   0.00043   0.00010   0.00052   1.05773
   D67        3.08217   0.00000   0.00044   0.00011   0.00054   3.08272
   D68        3.05816   0.00000   0.00028   0.00011   0.00039   3.05855
   D69       -1.02175   0.00000   0.00028   0.00010   0.00038  -1.02138
   D70        1.00322   0.00000   0.00029   0.00011   0.00040   1.00361
   D71        0.89588   0.00001   0.00051   0.00021   0.00072   0.89660
   D72       -1.26073   0.00000   0.00056   0.00024   0.00079  -1.25994
   D73        3.01176   0.00000   0.00055   0.00021   0.00076   3.01252
   D74        3.00926   0.00000   0.00048   0.00020   0.00069   3.00994
   D75        0.85264   0.00000   0.00053   0.00023   0.00077   0.85341
   D76       -1.15805  -0.00001   0.00052   0.00021   0.00073  -1.15732
   D77       -1.21872   0.00000   0.00051   0.00021   0.00072  -1.21800
   D78        2.90785   0.00000   0.00056   0.00024   0.00080   2.90865
   D79        0.89716   0.00000   0.00055   0.00022   0.00077   0.89793
   D80       -1.22136   0.00000  -0.00032   0.00001  -0.00031  -1.22167
   D81        0.92562   0.00000  -0.00029   0.00001  -0.00028   0.92534
   D82        2.96896   0.00000  -0.00031   0.00001  -0.00030   2.96866
   D83        2.82791   0.00001  -0.00035   0.00003  -0.00032   2.82759
   D84       -1.30829   0.00001  -0.00032   0.00003  -0.00029  -1.30859
   D85        0.73505   0.00001  -0.00035   0.00004  -0.00031   0.73473
   D86        0.81068   0.00000  -0.00035   0.00000  -0.00035   0.81033
   D87        2.95766   0.00000  -0.00032   0.00000  -0.00032   2.95734
   D88       -1.28219   0.00000  -0.00035   0.00001  -0.00034  -1.28252
   D89        1.46805   0.00001  -0.00017   0.00007  -0.00010   1.46796
   D90       -2.69113   0.00000  -0.00015   0.00005  -0.00010  -2.69123
   D91       -0.61993   0.00000  -0.00015   0.00007  -0.00009  -0.62001
   D92       -0.66266   0.00000  -0.00014   0.00004  -0.00010  -0.66277
   D93        1.46134   0.00000  -0.00013   0.00002  -0.00011   1.46123
   D94       -2.75064   0.00000  -0.00013   0.00004  -0.00010  -2.75074
   D95       -2.68048   0.00000  -0.00019   0.00003  -0.00015  -2.68063
   D96       -0.55647   0.00000  -0.00017   0.00001  -0.00016  -0.55663
   D97        1.51473   0.00000  -0.00017   0.00003  -0.00014   1.51459
   D98       -1.22333   0.00000   0.00027   0.00007   0.00035  -1.22299
   D99        1.93480   0.00000   0.00028   0.00008   0.00036   1.93516
   D100       2.90975   0.00000   0.00027   0.00007   0.00034   2.91009
   D101      -0.21530   0.00000   0.00028   0.00007   0.00035  -0.21495
   D102       0.85375   0.00000   0.00031   0.00007   0.00037   0.85412
   D103      -2.27130   0.00000   0.00032   0.00007   0.00039  -2.27092
   D104      -0.98924   0.00000  -0.00026  -0.00002  -0.00028  -0.98952
   D105      -3.07593   0.00000  -0.00023  -0.00002  -0.00026  -3.07619
   D106       1.11333   0.00000  -0.00022  -0.00002  -0.00025   1.11308
   D107      -3.10156   0.00000  -0.00025  -0.00002  -0.00028  -3.10184
   D108       1.09494   0.00000  -0.00023  -0.00002  -0.00025   1.09469
   D109      -0.99898   0.00000  -0.00022  -0.00002  -0.00025  -0.99923
   D110       1.10390   0.00000  -0.00029  -0.00001  -0.00029   1.10361
   D111      -0.98279   0.00000  -0.00026   0.00000  -0.00027  -0.98305
   D112      -3.07671   0.00000  -0.00025  -0.00001  -0.00026  -3.07697
   D113       1.10184   0.00000  -0.00020  -0.00003  -0.00023   1.10161
   D114      -3.08928   0.00000  -0.00021  -0.00003  -0.00024  -3.08952
   D115      -0.99945   0.00000  -0.00021  -0.00004  -0.00024  -0.99970
   D116      -3.05309   0.00000  -0.00020  -0.00004  -0.00024  -3.05333
   D117      -0.96102   0.00000  -0.00021  -0.00004  -0.00025  -0.96127
   D118       1.12881   0.00000  -0.00021  -0.00004  -0.00025   1.12856
   D119      -0.97505   0.00000  -0.00017  -0.00006  -0.00024  -0.97528
   D120       1.11702   0.00000  -0.00018  -0.00006  -0.00024   1.11678
   D121      -3.07634   0.00000  -0.00018  -0.00006  -0.00025  -3.07658
   D122      -3.12821   0.00000   0.00002   0.00000   0.00002  -3.12819
   D123       0.01459   0.00000   0.00003   0.00000   0.00003   0.01462
   D124      -0.00297   0.00000   0.00001   0.00000   0.00001  -0.00296
   D125       3.13983   0.00000   0.00002   0.00000   0.00002   3.13985
   D126       3.12720   0.00000  -0.00002   0.00000  -0.00003   3.12718
   D127      -0.01596   0.00000  -0.00003  -0.00001  -0.00004  -0.01600
   D128       0.00203   0.00000  -0.00001   0.00000  -0.00001   0.00202
   D129      -3.14113   0.00000  -0.00002   0.00000  -0.00003  -3.14116
   D130       1.99987   0.00000   0.00010   0.00003   0.00012   2.00000
   D131      -0.10113   0.00000   0.00012   0.00002   0.00015  -0.10099
   D132      -2.18877   0.00000   0.00008   0.00001   0.00008  -2.18868
   D133      -0.03331   0.00000  -0.00003  -0.00006  -0.00009  -0.03341
   D134      -2.13432   0.00000   0.00000  -0.00007  -0.00007  -2.13439
   D135       2.06123   0.00000  -0.00005  -0.00008  -0.00013   2.06110
   D136      -2.16845   0.00000  -0.00003  -0.00006  -0.00009  -2.16855
   D137       2.01372   0.00000  -0.00001  -0.00006  -0.00007   2.01365
   D138      -0.07391   0.00000  -0.00005  -0.00008  -0.00013  -0.07404
   D139      -2.04229   0.00000  -0.00073  -0.00054  -0.00127  -2.04356
   D140       2.19205   0.00000  -0.00066  -0.00048  -0.00114   2.19092
   D141       0.02822   0.00000  -0.00069  -0.00049  -0.00118   0.02704
   D142      -0.04242   0.00000  -0.00075  -0.00055  -0.00130  -0.04372
   D143      -2.09126   0.00000  -0.00068  -0.00049  -0.00117  -2.09243
   D144       2.02809   0.00000  -0.00071  -0.00050  -0.00121   2.02688
   D145       2.09839  -0.00001  -0.00073  -0.00054  -0.00128   2.09711
   D146       0.04955   0.00000  -0.00066  -0.00049  -0.00115   0.04840
   D147      -2.11429   0.00000  -0.00069  -0.00050  -0.00119  -2.11548
   D148       3.07106   0.00000  -0.00003   0.00003   0.00001   3.07107
   D149      -0.04690   0.00000  -0.00005   0.00004  -0.00001  -0.04691
   D150       0.01199   0.00000   0.00004  -0.00002   0.00002   0.01201
   D151      -3.10597   0.00000   0.00002  -0.00001   0.00001  -3.10596
   D152      -3.06904   0.00000   0.00001  -0.00004  -0.00003  -3.06907
   D153       0.06328   0.00000  -0.00002  -0.00004  -0.00006   0.06321
   D154      -0.01169   0.00000  -0.00005   0.00002  -0.00003  -0.01172
   D155       3.12063   0.00000  -0.00008   0.00002  -0.00007   3.12056
   D156       0.09873   0.00000   0.00080   0.00065   0.00145   0.10018
   D157       2.15211   0.00000   0.00070   0.00059   0.00129   2.15340
   D158      -1.96830   0.00000   0.00074   0.00061   0.00135  -1.96695
   D159       2.19491   0.00000   0.00079   0.00067   0.00145   2.19636
   D160      -2.03489   0.00000   0.00068   0.00060   0.00129  -2.03361
   D161       0.12788   0.00000   0.00073   0.00062   0.00135   0.12923
   D162      -1.98241   0.00000   0.00084   0.00069   0.00153  -1.98088
   D163       0.07098   0.00000   0.00074   0.00062   0.00136   0.07234
   D164       2.23375   0.00000   0.00078   0.00064   0.00142   2.23517
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13807   0.00000   0.00000   0.00000   0.00000  -3.13807
   D167      -3.14093   0.00000  -0.00001   0.00000  -0.00001  -3.14094
   D168       0.00231   0.00000  -0.00001   0.00000  -0.00001   0.00230
   D169      -0.00001   0.00000   0.00001   0.00000   0.00000   0.00000
   D170       3.13974   0.00000   0.00001   0.00000   0.00000   3.13974
   D171      -3.14003   0.00000   0.00002   0.00000   0.00002  -3.14001
   D172      -0.00029   0.00000   0.00002   0.00000   0.00002  -0.00026
   D173      -0.00161   0.00000  -0.00001   0.00001   0.00000  -0.00161
   D174      -3.13743   0.00000   0.00000   0.00001   0.00002  -3.13742
   D175       3.11623   0.00000   0.00001   0.00000   0.00001   3.11625
   D176      -0.01959   0.00000   0.00002   0.00001   0.00003  -0.01956
   D177       0.00105   0.00000   0.00003   0.00000   0.00003   0.00108
   D178      -3.14088   0.00000  -0.00001   0.00002   0.00001  -3.14087
   D179      -3.13135   0.00000   0.00006   0.00000   0.00006  -3.13129
   D180       0.00990   0.00000   0.00003   0.00001   0.00004   0.00994
   D181       0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
   D182      -3.14033   0.00000   0.00000   0.00000   0.00000  -3.14033
   D183       3.14012   0.00000   0.00000   0.00000   0.00000   3.14012
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00111   0.00000   0.00000   0.00000   0.00000  -0.00110
   D186       3.13939   0.00000  -0.00001   0.00000   0.00000   3.13939
   D187      -3.14084   0.00000   0.00000   0.00000   0.00000  -3.14084
   D188      -0.00035   0.00000  -0.00001   0.00000   0.00000  -0.00035
   D189       3.09255   0.00000   0.00002   0.00002   0.00004   3.09258
   D190      -0.00918   0.00000  -0.00002   0.00001  -0.00001  -0.00919
   D191      -0.05483   0.00000   0.00001   0.00001   0.00002  -0.05481
   D192       3.12662   0.00000  -0.00002   0.00000  -0.00003   3.12660
   D193      -3.09223   0.00000  -0.00003  -0.00002  -0.00005  -3.09228
   D194       0.00946   0.00000   0.00000  -0.00001  -0.00001   0.00946
   D195       0.04971   0.00000   0.00001  -0.00004  -0.00003   0.04968
   D196      -3.13179   0.00000   0.00004  -0.00003   0.00001  -3.13177
         Item               Value     Threshold  Converged?
 Maximum Force            0.000044     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.013819     0.001800     NO 
 RMS     Displacement     0.001922     0.001200     NO 
 Predicted change in Energy=-7.968336D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.281682   -1.779637   -0.559888
      2         15           0       -0.412985   -1.249887    2.561036
      3          8           0        0.132108   -0.990569    1.055499
      4          8           0        3.806126   -0.364092   -0.521183
      5          8           0        7.186582   -0.344539   -0.672930
      6          8           0       -4.064669   -2.500880   -1.487531
      7          8           0       -3.226506   -2.346711    0.737031
      8          8           0       -0.901864   -2.752009    2.531183
      9          8           0        0.956382   -1.305361    3.344257
     10          8           0        2.896857    0.079735    1.509434
     11          8           0       -1.433595   -0.274763    2.924586
     12          7           0       -1.749460   -1.630975   -1.142105
     13          7           0        1.839706    0.805563   -0.475343
     14          7           0       -5.429905    3.677198   -0.253207
     15          6           0       -0.451630    0.040516    0.300247
     16          6           0        0.589801    1.196862    0.134876
     17          6           0       -0.918959   -0.463470   -1.086063
     18          6           0       -1.202154   -2.746721   -1.884851
     19          6           0       -0.073643    2.363887   -0.620323
     20          6           0       -0.102052   -3.551457   -1.171847
     21          6           0        0.676601    3.637043   -0.448527
     22          6           0        4.981260   -0.849571    0.150895
     23          6           0       -3.832489   -0.216127   -0.462716
     24          6           0       -0.707897   -4.592024   -0.255411
     25          6           0        0.781979   -4.213502   -2.208310
     26          6           0        5.487166   -2.049589   -0.656944
     27          6           0        2.809371    0.171874    0.270928
     28          6           0        6.094536    0.205133    0.064928
     29          6           0        6.840132   -1.624334   -1.212992
     30          6           0        0.683717    4.286035    0.792705
     31          6           0        1.363848    4.207930   -1.525167
     32          6           0       -4.360842    0.417232   -1.600922
     33          6           0       -3.886012    0.481570    0.756797
     34          6           0        1.372013    5.486791    0.953148
     35          6           0        2.050923    5.410303   -1.362039
     36          6           0       -4.904614    1.685066   -1.547989
     37          6           0       -4.424345    1.752269    0.842575
     38          6           0        2.056802    6.050946   -0.123649
     39          6           0       -4.945129    2.393343   -0.314008
     40          1           0       -1.337376    0.464775    0.866138
     41          1           0        0.844257    1.563719    1.178209
     42          1           0       -0.000521   -0.646379   -1.713430
     43          1           0       -1.490944    0.397987   -1.548037
     44          1           0       -2.048079   -3.450305   -2.146647
     45          1           0       -0.785068   -2.359944   -2.860834
     46          1           0       -0.171070    2.118421   -1.711484
     47          1           0       -1.111524    2.489445   -0.207215
     48          1           0        0.529047   -2.849895   -0.554547
     49          1           0        1.848895    0.653937   -1.458288
     50          1           0        4.740698   -1.118953    1.212280
     51          1           0       -1.393752   -4.110797    0.485456
     52          1           0        0.096552   -5.123926    0.307444
     53          1           0       -1.287513   -5.346339   -0.840744
     54          1           0        1.303844   -3.446835   -2.830062
     55          1           0        1.552698   -4.845145   -1.704322
     56          1           0        0.177470   -4.866361   -2.883285
     57          1           0        4.773651   -2.302251   -1.480013
     58          1           0        5.586048   -2.942901    0.006438
     59          1           0        6.491786    0.470718    1.077538
     60          1           0        5.748655    1.125989   -0.471129
     61          1           0        7.662848   -2.324150   -0.916141
     62          1           0        6.818199   -1.518864   -2.328370
     63          1           0        0.143882    3.843726    1.643908
     64          1           0        1.364599    3.707078   -2.504546
     65          1           0       -4.358736   -0.129345   -2.562017
     66          1           0       -3.496415    0.004512    1.681068
     67          1           0        1.375799    5.988942    1.931897
     68          1           0        2.590306    5.851894   -2.212861
     69          1           0       -5.311429    2.144195   -2.460948
     70          1           0       -4.446227    2.263812    1.817075
     71          1           0        2.600665    6.998122    0.004637
     72          1           0       -1.820895   -2.904318    2.284641
     73          1           0        1.758988   -1.128845    2.845606
     74          1           0       -5.604057    4.075696    0.636588
     75          1           0       -5.947625    4.026066   -1.021583
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991175      0.0670079      0.0491940
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2744.0763923181 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692685071444     A.U. after   10 cycles
             Convg  =    0.6592D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000023091    0.000024609    0.000004849
      2       15           0.000036951   -0.000013809   -0.000000181
      3        8           0.000009267    0.000017000   -0.000014071
      4        8           0.000002828    0.000010486   -0.000002827
      5        8          -0.000008385    0.000017248    0.000013452
      6        8          -0.000010254   -0.000005615    0.000014591
      7        8          -0.000002071   -0.000010874   -0.000015267
      8        8           0.000008471   -0.000003856   -0.000019724
      9        8          -0.000019812   -0.000017708    0.000020097
     10        8          -0.000001548   -0.000003251    0.000021846
     11        8          -0.000021273    0.000003588    0.000005845
     12        7          -0.000024223   -0.000026168    0.000029009
     13        7           0.000031025    0.000019147   -0.000024632
     14        7          -0.000001425    0.000001371    0.000001600
     15        6           0.000014306   -0.000001693   -0.000003106
     16        6          -0.000015341    0.000003265    0.000004914
     17        6          -0.000028996    0.000014133    0.000000730
     18        6           0.000012245    0.000008234   -0.000010788
     19        6           0.000003681    0.000002998    0.000010171
     20        6           0.000006223   -0.000008781   -0.000001332
     21        6           0.000001096   -0.000000676   -0.000009148
     22        6          -0.000011214   -0.000002304   -0.000016298
     23        6           0.000004331   -0.000000599   -0.000000284
     24        6           0.000001033    0.000001193    0.000005963
     25        6          -0.000002627    0.000002302   -0.000000234
     26        6           0.000003849   -0.000006236   -0.000000293
     27        6           0.000017403   -0.000019096   -0.000004116
     28        6           0.000003148   -0.000001631   -0.000003859
     29        6          -0.000001010   -0.000007576   -0.000001113
     30        6           0.000003081    0.000002501    0.000004778
     31        6           0.000000708    0.000001491    0.000002665
     32        6          -0.000007562    0.000008083    0.000000162
     33        6          -0.000001842   -0.000002265    0.000001847
     34        6          -0.000000738   -0.000000480   -0.000000586
     35        6          -0.000000134   -0.000001029   -0.000000865
     36        6          -0.000002627   -0.000006156    0.000011052
     37        6          -0.000001340    0.000009516    0.000003093
     38        6           0.000001415    0.000001639    0.000000777
     39        6           0.000004750   -0.000001518   -0.000012147
     40        1           0.000016205   -0.000001869   -0.000001951
     41        1          -0.000004001   -0.000005892    0.000000225
     42        1           0.000007302   -0.000002377    0.000003961
     43        1           0.000005394   -0.000008032    0.000003443
     44        1          -0.000006729    0.000002034   -0.000000847
     45        1           0.000003029   -0.000000766   -0.000004134
     46        1          -0.000004974   -0.000000107   -0.000001208
     47        1          -0.000006905    0.000004020    0.000001434
     48        1          -0.000005951    0.000003210    0.000003965
     49        1          -0.000012865   -0.000004079    0.000022082
     50        1          -0.000006791    0.000012333    0.000002617
     51        1           0.000001954    0.000004029   -0.000006731
     52        1          -0.000002757   -0.000000917    0.000000922
     53        1           0.000000892   -0.000000678   -0.000000632
     54        1           0.000000661    0.000000298   -0.000000178
     55        1           0.000000746    0.000000441    0.000000265
     56        1          -0.000000162   -0.000000369   -0.000000625
     57        1          -0.000002712    0.000002996    0.000000252
     58        1          -0.000000928   -0.000000914    0.000001702
     59        1          -0.000001512   -0.000004894   -0.000003690
     60        1           0.000001346    0.000001847   -0.000000507
     61        1          -0.000000294   -0.000003340   -0.000004175
     62        1           0.000003397   -0.000000712    0.000001607
     63        1          -0.000002055   -0.000002768   -0.000003144
     64        1           0.000000624    0.000000013   -0.000000076
     65        1           0.000001346   -0.000002921    0.000000873
     66        1          -0.000002312   -0.000004857   -0.000010436
     67        1           0.000000195    0.000000049    0.000000375
     68        1          -0.000000887   -0.000000051    0.000000487
     69        1          -0.000000459    0.000002562   -0.000001570
     70        1          -0.000001604   -0.000001779   -0.000002471
     71        1          -0.000000502   -0.000001020   -0.000000645
     72        1          -0.000003815    0.000004625   -0.000007281
     73        1          -0.000001069   -0.000000858   -0.000009723
     74        1           0.000000772    0.000001399   -0.000001951
     75        1          -0.000001056    0.000001857    0.000001193
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000036951 RMS     0.000008845

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000046850 RMS     0.000008034
 Search for a local minimum.
 Step number  54 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
 DE= -1.20D-07 DEPred=-7.97D-08 R= 1.51D+00
 Trust test= 1.51D+00 RLast= 1.03D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00050   0.00111   0.00144   0.00239   0.00281
     Eigenvalues ---    0.00303   0.00362   0.00400   0.00424   0.00615
     Eigenvalues ---    0.00787   0.00850   0.00907   0.01063   0.01208
     Eigenvalues ---    0.01325   0.01469   0.01553   0.01564   0.01691
     Eigenvalues ---    0.01940   0.01957   0.02002   0.02100   0.02135
     Eigenvalues ---    0.02153   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02158   0.02160
     Eigenvalues ---    0.02162   0.02166   0.02193   0.02278   0.02473
     Eigenvalues ---    0.02716   0.02965   0.03436   0.03627   0.04006
     Eigenvalues ---    0.04166   0.04223   0.04542   0.04677   0.04776
     Eigenvalues ---    0.04869   0.05078   0.05122   0.05174   0.05357
     Eigenvalues ---    0.05400   0.05465   0.05585   0.05615   0.05629
     Eigenvalues ---    0.05664   0.05677   0.05732   0.05764   0.05893
     Eigenvalues ---    0.05984   0.06329   0.06568   0.06626   0.06716
     Eigenvalues ---    0.07268   0.07705   0.08508   0.08697   0.09354
     Eigenvalues ---    0.10114   0.10382   0.10678   0.10894   0.11197
     Eigenvalues ---    0.11572   0.11648   0.11791   0.11883   0.12446
     Eigenvalues ---    0.12855   0.13496   0.13821   0.14077   0.15146
     Eigenvalues ---    0.15427   0.15731   0.15950   0.15965   0.15984
     Eigenvalues ---    0.15994   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16003   0.16005   0.16009   0.16025   0.16032
     Eigenvalues ---    0.16053   0.16069   0.16154   0.16169   0.16379
     Eigenvalues ---    0.16413   0.17041   0.17981   0.18081   0.19051
     Eigenvalues ---    0.20633   0.20745   0.21045   0.21319   0.21999
     Eigenvalues ---    0.22002   0.22016   0.22177   0.22623   0.22836
     Eigenvalues ---    0.22999   0.23482   0.23767   0.23801   0.24450
     Eigenvalues ---    0.24902   0.24970   0.25064   0.25107   0.25787
     Eigenvalues ---    0.26857   0.27713   0.29184   0.29331   0.29689
     Eigenvalues ---    0.30288   0.30934   0.31246   0.32130   0.32413
     Eigenvalues ---    0.32800   0.33488   0.33780   0.33908   0.34011
     Eigenvalues ---    0.34072   0.34128   0.34139   0.34190   0.34213
     Eigenvalues ---    0.34223   0.34226   0.34244   0.34283   0.34321
     Eigenvalues ---    0.34363   0.34374   0.34404   0.34483   0.34578
     Eigenvalues ---    0.34788   0.34924   0.35044   0.35116   0.35163
     Eigenvalues ---    0.35181   0.35214   0.35246   0.35259   0.35277
     Eigenvalues ---    0.35281   0.35453   0.35910   0.36122   0.37211
     Eigenvalues ---    0.38921   0.39129   0.39357   0.42043   0.42103
     Eigenvalues ---    0.42381   0.42923   0.43739   0.44391   0.45467
     Eigenvalues ---    0.45752   0.45809   0.46072   0.46160   0.46366
     Eigenvalues ---    0.46419   0.46483   0.46539   0.46741   0.46895
     Eigenvalues ---    0.47096   0.48168   0.49146   0.49501   0.50574
     Eigenvalues ---    0.51151   0.52183   0.54440   0.57921   0.61475
     Eigenvalues ---    0.66708   0.74323   0.75989   0.82187   0.87013
     Eigenvalues ---    0.93312   0.96762   1.00486   2.102581000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    54   53   52   51   50
 RFO step:  Lambda=-3.83392198D-08.
 DIIS coeffs:      2.00359     -0.72281     -0.73407      0.35836      0.09493
 Iteration  1 RMS(Cart)=  0.00231838 RMS(Int)=  0.00000313
 Iteration  2 RMS(Cart)=  0.00000439 RMS(Int)=  0.00000018
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000018
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66832  -0.00002  -0.00002   0.00000  -0.00003   2.66829
    R2        2.67689  -0.00002  -0.00004   0.00000  -0.00004   2.67685
    R3        3.11018   0.00000   0.00001   0.00001   0.00002   3.11020
    R4        3.13797  -0.00001  -0.00001   0.00001   0.00000   3.13797
    R5        3.06521  -0.00002  -0.00006   0.00001  -0.00005   3.06517
    R6        2.98569   0.00000   0.00002   0.00000   0.00002   2.98571
    R7        2.98294   0.00002   0.00003   0.00000   0.00003   2.98297
    R8        2.75452  -0.00001  -0.00003   0.00000  -0.00002   2.75449
    R9        2.65524  -0.00002   0.00001  -0.00002  -0.00001   2.65524
   R10        2.71774   0.00002  -0.00004   0.00001  -0.00003   2.71771
   R11        2.61044   0.00003   0.00005   0.00000   0.00005   2.61048
   R12        2.69850   0.00000   0.00000   0.00001   0.00001   2.69851
   R13        2.70539  -0.00001   0.00000   0.00000   0.00000   2.70539
   R14        1.82101   0.00000   0.00000   0.00000  -0.00001   1.82101
   R15        1.81648   0.00001   0.00003   0.00000   0.00002   1.81651
   R16        2.35272   0.00002  -0.00003   0.00000  -0.00002   2.35270
   R17        2.70959  -0.00001  -0.00001   0.00002   0.00001   2.70960
   R18        2.73593   0.00002   0.00000   0.00003   0.00002   2.73596
   R19        2.73047  -0.00001  -0.00002   0.00003   0.00001   2.73048
   R20        2.60394   0.00000   0.00001   0.00003   0.00004   2.60398
   R21        1.87955  -0.00002   0.00003  -0.00001   0.00002   1.87956
   R22        2.59587   0.00000  -0.00002  -0.00002  -0.00004   2.59584
   R23        1.87156   0.00000  -0.00001   0.00000  -0.00001   1.87155
   R24        1.87087   0.00000  -0.00001  -0.00001  -0.00001   1.87086
   R25        2.95732   0.00000  -0.00003   0.00000  -0.00003   2.95729
   R26        2.92405  -0.00003  -0.00005   0.00001  -0.00004   2.92401
   R27        2.14196   0.00001   0.00000   0.00000   0.00000   2.14197
   R28        2.91069  -0.00001   0.00002  -0.00002   0.00000   2.91069
   R29        2.14455   0.00000   0.00001   0.00000   0.00001   2.14456
   R30        2.13009  -0.00001   0.00002  -0.00001   0.00002   2.13011
   R31        2.14023   0.00001  -0.00002   0.00001  -0.00001   2.14022
   R32        2.90686   0.00000   0.00002  -0.00002   0.00000   2.90686
   R33        2.13728  -0.00001   0.00001  -0.00001   0.00000   2.13727
   R34        2.13472   0.00000  -0.00002   0.00001   0.00000   2.13472
   R35        2.81138   0.00000   0.00001   0.00000   0.00001   2.81139
   R36        2.12153   0.00000  -0.00003   0.00001  -0.00002   2.12151
   R37        2.12426  -0.00001  -0.00002   0.00001  -0.00001   2.12424
   R38        2.85948   0.00000  -0.00001   0.00004   0.00003   2.85951
   R39        2.86221   0.00000  -0.00003   0.00003   0.00000   2.86222
   R40        2.13090   0.00001   0.00000   0.00001   0.00001   2.13091
   R41        2.64690   0.00000   0.00000   0.00001   0.00001   2.64690
   R42        2.64384   0.00000  -0.00001   0.00001   0.00000   2.64384
   R43        2.89602   0.00000   0.00001   0.00000   0.00001   2.89603
   R44        2.90255   0.00000   0.00001   0.00001   0.00002   2.90256
   R45        2.11867   0.00001   0.00002  -0.00001   0.00001   2.11868
   R46        2.65627  -0.00001  -0.00003   0.00000  -0.00003   2.65624
   R47        2.65697  -0.00001   0.00002   0.00000   0.00002   2.65699
   R48        2.11351  -0.00001   0.00000   0.00000   0.00000   2.11350
   R49        2.11013   0.00000   0.00000   0.00000   0.00001   2.11013
   R50        2.11072   0.00000  -0.00001   0.00001  -0.00001   2.11071
   R51        2.10998   0.00000   0.00000   0.00000   0.00000   2.10999
   R52        2.11023   0.00000   0.00001   0.00000   0.00001   2.11024
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87868   0.00000   0.00002   0.00001   0.00003   2.87872
   R55        2.11310   0.00000   0.00000  -0.00001  -0.00001   2.11310
   R56        2.11097   0.00000  -0.00002   0.00001  -0.00002   2.11095
   R57        2.11592   0.00000  -0.00002  -0.00001  -0.00003   2.11589
   R58        2.11697   0.00000   0.00001   0.00000   0.00001   2.11698
   R59        2.11677   0.00000  -0.00001  -0.00001  -0.00002   2.11675
   R60        2.11757   0.00000  -0.00001   0.00000  -0.00001   2.11756
   R61        2.63297   0.00000   0.00000   0.00001   0.00001   2.63298
   R62        2.08008   0.00000   0.00000   0.00000   0.00000   2.08008
   R63        2.63506   0.00000   0.00000   0.00001   0.00000   2.63506
   R64        2.07873   0.00000   0.00000   0.00000   0.00000   2.07873
   R65        2.60884   0.00000   0.00002  -0.00001   0.00001   2.60886
   R66        2.08937   0.00000   0.00000   0.00000   0.00000   2.08937
   R67        2.61291  -0.00001  -0.00001  -0.00001  -0.00002   2.61289
   R68        2.09891  -0.00001  -0.00001   0.00000  -0.00001   2.09890
   R69        2.63662   0.00000   0.00000   0.00000   0.00000   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63484   0.00000   0.00000   0.00001   0.00000   2.63484
   R72        2.07856   0.00000   0.00000   0.00000   0.00000   2.07856
   R73        2.68979  -0.00001  -0.00002   0.00000  -0.00002   2.68977
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68572   0.00000   0.00003   0.00000   0.00002   2.68575
   R76        2.08025   0.00000   0.00000   0.00000   0.00000   2.08025
   R77        2.07817   0.00000   0.00000   0.00000   0.00000   2.07817
    A1        2.00270   0.00000   0.00004  -0.00002   0.00002   2.00272
    A2        1.90707   0.00003   0.00002  -0.00001   0.00002   1.90709
    A3        1.91288   0.00001   0.00000   0.00002   0.00001   1.91289
    A4        1.90051   0.00000   0.00001  -0.00001   0.00000   1.90052
    A5        1.91375   0.00001  -0.00002   0.00002   0.00000   1.91375
    A6        1.81776  -0.00004  -0.00005  -0.00001  -0.00006   1.81770
    A7        1.81156  -0.00004  -0.00004  -0.00007  -0.00011   1.81145
    A8        1.74633   0.00000  -0.00014   0.00002  -0.00012   1.74620
    A9        1.93890   0.00002   0.00000   0.00005   0.00005   1.93895
   A10        1.81769   0.00003  -0.00018   0.00008  -0.00010   1.81759
   A11        2.00874   0.00002   0.00022  -0.00003   0.00019   2.00894
   A12        2.10270  -0.00003   0.00008  -0.00005   0.00003   2.10272
   A13        2.06759  -0.00001   0.00010  -0.00003   0.00007   2.06766
   A14        2.04048   0.00005  -0.00008  -0.00005  -0.00013   2.04035
   A15        1.93260   0.00000  -0.00008  -0.00006  -0.00014   1.93246
   A16        2.03779   0.00001  -0.00001   0.00000  -0.00001   2.03778
   A17        2.04935  -0.00001  -0.00004  -0.00001  -0.00004   2.04930
   A18        2.21298  -0.00002   0.00006   0.00000   0.00006   2.21304
   A19        2.05308   0.00001  -0.00003  -0.00001  -0.00004   2.05304
   A20        2.01373   0.00001   0.00000   0.00000   0.00000   2.01373
   A21        2.09966  -0.00001  -0.00002   0.00000  -0.00002   2.09964
   A22        2.05629   0.00001   0.00000  -0.00002  -0.00002   2.05627
   A23        2.04724   0.00000  -0.00007  -0.00001  -0.00009   2.04715
   A24        2.06903   0.00000   0.00004   0.00000   0.00005   2.06908
   A25        2.07092   0.00000   0.00004   0.00001   0.00005   2.07097
   A26        2.05279   0.00000   0.00004   0.00001   0.00006   2.05285
   A27        1.89922  -0.00001   0.00003  -0.00006  -0.00003   1.89919
   A28        1.94769  -0.00001  -0.00008  -0.00002  -0.00010   1.94759
   A29        1.90812   0.00001  -0.00004   0.00004   0.00000   1.90811
   A30        1.92515   0.00002  -0.00001   0.00002   0.00001   1.92515
   A31        1.87152   0.00001  -0.00001   0.00005   0.00004   1.87156
   A32        1.91049  -0.00002   0.00012  -0.00002   0.00009   1.91058
   A33        2.00445  -0.00001   0.00000   0.00000   0.00000   2.00445
   A34        1.95058   0.00001  -0.00001   0.00000  -0.00001   1.95058
   A35        1.85652   0.00000  -0.00004   0.00001  -0.00003   1.85650
   A36        1.90183   0.00000  -0.00001   0.00000  -0.00001   1.90182
   A37        1.86599   0.00001   0.00005   0.00001   0.00005   1.86604
   A38        1.87802   0.00000   0.00001  -0.00001  -0.00001   1.87801
   A39        2.06594  -0.00005   0.00004  -0.00001   0.00002   2.06596
   A40        1.89448   0.00001  -0.00004   0.00002  -0.00002   1.89446
   A41        1.88691   0.00001   0.00001  -0.00003  -0.00002   1.88689
   A42        1.88117   0.00002  -0.00003   0.00003  -0.00001   1.88116
   A43        1.84444   0.00000  -0.00002   0.00000  -0.00002   1.84442
   A44        1.88378   0.00000   0.00006   0.00000   0.00005   1.88384
   A45        2.02164   0.00000   0.00001  -0.00003  -0.00003   2.02162
   A46        1.89170   0.00001   0.00000   0.00001   0.00001   1.89171
   A47        1.89541   0.00000  -0.00006   0.00007   0.00000   1.89542
   A48        1.89310   0.00000   0.00000  -0.00003  -0.00003   1.89307
   A49        1.89182   0.00000   0.00002   0.00000   0.00002   1.89184
   A50        1.86415   0.00000   0.00004  -0.00001   0.00003   1.86418
   A51        1.95473   0.00001  -0.00004   0.00002  -0.00002   1.95471
   A52        1.92651   0.00000   0.00000  -0.00001   0.00000   1.92651
   A53        1.87773  -0.00001   0.00005  -0.00002   0.00003   1.87776
   A54        1.92102  -0.00001   0.00004  -0.00002   0.00002   1.92104
   A55        1.90454   0.00000  -0.00002   0.00001  -0.00001   1.90454
   A56        1.87704   0.00000  -0.00004   0.00002  -0.00002   1.87702
   A57        1.93279   0.00000  -0.00001   0.00000  -0.00001   1.93278
   A58        1.90594   0.00000   0.00002  -0.00001   0.00001   1.90595
   A59        1.90553   0.00000   0.00002  -0.00002   0.00000   1.90553
   A60        1.92575   0.00000  -0.00001   0.00002   0.00001   1.92576
   A61        1.89692   0.00000  -0.00002   0.00001  -0.00001   1.89691
   A62        1.89642   0.00000   0.00000   0.00000   0.00001   1.89643
   A63        2.09602   0.00000  -0.00002   0.00001  -0.00001   2.09601
   A64        2.10372   0.00000   0.00000   0.00000   0.00000   2.10372
   A65        2.08332   0.00000   0.00002  -0.00001   0.00001   2.08333
   A66        1.86265   0.00000  -0.00009  -0.00008  -0.00017   1.86249
   A67        1.91165   0.00000   0.00021   0.00011   0.00032   1.91197
   A68        1.92644   0.00000  -0.00008  -0.00007  -0.00016   1.92628
   A69        1.84307   0.00000  -0.00001  -0.00001  -0.00002   1.84305
   A70        1.96246   0.00000   0.00000   0.00003   0.00003   1.96249
   A71        1.95357   0.00000  -0.00002   0.00002  -0.00001   1.95356
   A72        2.09619   0.00000   0.00008   0.00000   0.00008   2.09627
   A73        2.13012   0.00000  -0.00009   0.00000  -0.00008   2.13004
   A74        2.05380   0.00000   0.00001   0.00000   0.00001   2.05380
   A75        1.92925   0.00000  -0.00002   0.00002   0.00000   1.92925
   A76        1.92240   0.00000   0.00000   0.00000   0.00001   1.92241
   A77        1.93349   0.00000  -0.00001   0.00001   0.00000   1.93349
   A78        1.88898   0.00000  -0.00002   0.00000  -0.00002   1.88897
   A79        1.89599   0.00000   0.00004  -0.00002   0.00002   1.89601
   A80        1.89264   0.00000   0.00000   0.00000   0.00000   1.89263
   A81        1.93234   0.00000   0.00001   0.00000   0.00001   1.93235
   A82        1.91903   0.00000   0.00000   0.00000   0.00000   1.91903
   A83        1.93176   0.00000   0.00002   0.00000   0.00001   1.93177
   A84        1.89349   0.00000  -0.00001   0.00000  -0.00001   1.89348
   A85        1.89424   0.00000  -0.00001   0.00000  -0.00001   1.89423
   A86        1.89199   0.00000  -0.00001   0.00000  -0.00001   1.89198
   A87        1.84109   0.00000  -0.00004  -0.00003  -0.00007   1.84102
   A88        1.93295   0.00000   0.00002   0.00003   0.00005   1.93300
   A89        1.92023   0.00000  -0.00003  -0.00003  -0.00006   1.92017
   A90        1.94027   0.00000  -0.00002   0.00002   0.00000   1.94027
   A91        1.94056   0.00000   0.00000   0.00000   0.00001   1.94056
   A92        1.88905   0.00000   0.00006   0.00001   0.00007   1.88911
   A93        2.08404   0.00001  -0.00004  -0.00004  -0.00008   2.08397
   A94        1.95589   0.00000  -0.00001   0.00002   0.00001   1.95590
   A95        2.24240  -0.00001   0.00004   0.00002   0.00006   2.24245
   A96        1.89536   0.00000  -0.00007  -0.00004  -0.00011   1.89524
   A97        1.86218   0.00000  -0.00011  -0.00007  -0.00018   1.86200
   A98        1.88103   0.00000   0.00015   0.00009   0.00024   1.88126
   A99        1.94917   0.00000   0.00012   0.00006   0.00018   1.94935
   A100       1.94706   0.00000  -0.00011  -0.00003  -0.00014   1.94692
   A101       1.92550   0.00000   0.00003   0.00000   0.00002   1.92553
   A102       1.90370   0.00000  -0.00008  -0.00005  -0.00013   1.90357
   A103       1.85541   0.00000  -0.00011  -0.00007  -0.00017   1.85523
   A104       1.87139   0.00000   0.00015   0.00009   0.00023   1.87162
   A105       1.96188   0.00000   0.00006   0.00006   0.00012   1.96199
   A106       1.95220   0.00000  -0.00005  -0.00005  -0.00009   1.95210
   A107       1.91448   0.00000   0.00003   0.00001   0.00005   1.91453
   A108       2.09886   0.00000  -0.00001   0.00000  -0.00001   2.09885
   A109       2.09047   0.00000   0.00001   0.00000   0.00001   2.09048
   A110       2.09385   0.00000   0.00000   0.00000   0.00000   2.09385
   A111       2.09887   0.00000  -0.00001   0.00000  -0.00001   2.09886
   A112       2.09404   0.00000  -0.00001   0.00000  -0.00001   2.09404
   A113       2.09028   0.00000   0.00002   0.00000   0.00001   2.09029
   A114       2.13035   0.00000   0.00000   0.00000   0.00000   2.13035
   A115       2.07193   0.00000   0.00000   0.00001   0.00001   2.07194
   A116       2.08068   0.00000   0.00000  -0.00001  -0.00001   2.08067
   A117       2.12312   0.00000   0.00000   0.00000   0.00000   2.12311
   A118       2.08896   0.00000   0.00000  -0.00001  -0.00001   2.08895
   A119       2.07107   0.00000   0.00000   0.00001   0.00001   2.07108
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09157   0.00000  -0.00001   0.00000  -0.00001   2.09156
   A122       2.09485   0.00000   0.00001   0.00000   0.00001   2.09486
   A123       2.09691   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09130   0.00000   0.00001   0.00000   0.00001   2.09131
   A125       2.09497   0.00000  -0.00001   0.00000  -0.00001   2.09496
   A126       2.09605   0.00000   0.00000   0.00000   0.00000   2.09604
   A127       2.09117   0.00000  -0.00002   0.00000  -0.00002   2.09115
   A128       2.09595   0.00000   0.00002   0.00000   0.00003   2.09598
   A129       2.10217   0.00000  -0.00001   0.00000  -0.00001   2.10216
   A130       2.08256   0.00000   0.00001   0.00000   0.00002   2.08257
   A131       2.09846   0.00000  -0.00001   0.00000  -0.00001   2.09845
   A132       2.09164   0.00000   0.00001   0.00000   0.00000   2.09165
   A133       2.09549   0.00000   0.00000   0.00000   0.00000   2.09550
   A134       2.09605   0.00000  -0.00001   0.00000  -0.00001   2.09604
   A135       2.11003   0.00000   0.00001   0.00000   0.00001   2.11005
   A136       2.11166   0.00000  -0.00002   0.00000  -0.00002   2.11164
   A137       2.06079   0.00000   0.00001   0.00000   0.00001   2.06080
    D1        2.41522   0.00000   0.00037  -0.00006   0.00030   2.41552
    D2       -0.63338   0.00000   0.00000   0.00002   0.00001  -0.63337
    D3       -1.66821   0.00001   0.00044  -0.00009   0.00034  -1.66787
    D4        1.56637   0.00001   0.00007  -0.00001   0.00006   1.56643
    D5        0.37250   0.00000   0.00039  -0.00007   0.00031   0.37281
    D6       -2.67610   0.00000   0.00002   0.00001   0.00002  -2.67607
    D7       -0.58716   0.00000  -0.00034   0.00011  -0.00023  -0.58739
    D8        2.46818   0.00001  -0.00028   0.00013  -0.00015   2.46803
    D9       -2.80018  -0.00001  -0.00037   0.00011  -0.00026  -2.80044
   D10        0.25517   0.00000  -0.00031   0.00013  -0.00019   0.25498
   D11        1.45152   0.00001  -0.00034   0.00011  -0.00023   1.45128
   D12       -1.77632   0.00002  -0.00029   0.00013  -0.00016  -1.77648
   D13        2.11952   0.00000   0.00010   0.00002   0.00012   2.11964
   D14       -2.28910   0.00002  -0.00014   0.00009  -0.00005  -2.28915
   D15       -0.04895   0.00000  -0.00014   0.00007  -0.00007  -0.04902
   D16       -1.57189   0.00000   0.00036  -0.00039  -0.00003  -1.57192
   D17        2.89059   0.00001   0.00057  -0.00041   0.00016   2.89075
   D18        0.55059   0.00000   0.00045  -0.00039   0.00006   0.55065
   D19        0.07032   0.00001  -0.00052  -0.00038  -0.00090   0.06942
   D20        1.93998  -0.00003  -0.00065  -0.00043  -0.00108   1.93890
   D21       -2.05721   0.00001  -0.00045  -0.00043  -0.00088  -2.05809
   D22        1.92179   0.00001  -0.00031   0.00004  -0.00027   1.92153
   D23       -2.23303   0.00002  -0.00036   0.00001  -0.00034  -2.23337
   D24       -0.11705   0.00000  -0.00029   0.00000  -0.00029  -0.11734
   D25        2.56098   0.00001   0.00236   0.00148   0.00383   2.56481
   D26       -1.73498   0.00000   0.00240   0.00148   0.00389  -1.73110
   D27        0.42357   0.00001   0.00246   0.00153   0.00399   0.42756
   D28       -0.13734   0.00000   0.00008  -0.00003   0.00006  -0.13729
   D29        2.96335  -0.00001   0.00003  -0.00012  -0.00009   2.96326
   D30        0.11066   0.00000   0.00208   0.00121   0.00330   0.11395
   D31        2.21411   0.00001   0.00212   0.00123   0.00334   2.21745
   D32       -2.00113   0.00000   0.00217   0.00123   0.00340  -1.99773
   D33       -0.13356   0.00000  -0.00205  -0.00133  -0.00338  -0.13694
   D34       -2.25284  -0.00001  -0.00201  -0.00133  -0.00334  -2.25618
   D35        1.98352   0.00000  -0.00207  -0.00136  -0.00343   1.98009
   D36        1.14516  -0.00002  -0.00065   0.00004  -0.00061   1.14454
   D37       -2.98812  -0.00001  -0.00071   0.00008  -0.00063  -2.98875
   D38       -0.94896   0.00000  -0.00066   0.00007  -0.00059  -0.94955
   D39       -2.08762  -0.00001  -0.00029  -0.00004  -0.00033  -2.08795
   D40        0.06229  -0.00001  -0.00035   0.00000  -0.00035   0.06194
   D41        2.10145   0.00000  -0.00030  -0.00001  -0.00030   2.10114
   D42       -1.89297   0.00000   0.00038  -0.00002   0.00036  -1.89261
   D43        0.23850   0.00000   0.00039  -0.00008   0.00031   0.23881
   D44        2.25753   0.00000   0.00040  -0.00005   0.00035   2.25787
   D45        1.33102   0.00000   0.00005   0.00005   0.00010   1.33112
   D46       -2.82069   0.00000   0.00005  -0.00001   0.00005  -2.82065
   D47       -0.80167   0.00000   0.00007   0.00002   0.00009  -0.80158
   D48       -1.39017  -0.00001   0.00024   0.00002   0.00026  -1.38991
   D49        2.71512  -0.00001   0.00026   0.00002   0.00028   2.71540
   D50        0.67012  -0.00001   0.00028   0.00003   0.00031   0.67042
   D51        1.32133   0.00000  -0.00002  -0.00006  -0.00008   1.32126
   D52       -0.85656   0.00000   0.00000  -0.00005  -0.00006  -0.85662
   D53       -2.90157   0.00000   0.00001  -0.00004  -0.00003  -2.90160
   D54        2.92757   0.00001  -0.00029   0.00000  -0.00029   2.92728
   D55       -0.25953   0.00000  -0.00035  -0.00011  -0.00046  -0.25999
   D56        0.21391   0.00000  -0.00004   0.00007   0.00003   0.21394
   D57       -2.97320  -0.00001  -0.00010  -0.00004  -0.00014  -2.97334
   D58        2.94142   0.00000   0.00017   0.00002   0.00019   2.94161
   D59       -0.24115   0.00000   0.00019   0.00003   0.00022  -0.24093
   D60        0.25396   0.00000  -0.00014  -0.00004  -0.00019   0.25377
   D61       -2.92862   0.00000  -0.00012  -0.00003  -0.00015  -2.92877
   D62        0.99647  -0.00001   0.00045  -0.00010   0.00035   0.99682
   D63       -3.08346  -0.00001   0.00044  -0.00010   0.00034  -3.08312
   D64       -1.05847  -0.00001   0.00046  -0.00012   0.00035  -1.05812
   D65       -1.14553   0.00000   0.00054  -0.00005   0.00049  -1.14504
   D66        1.05773   0.00000   0.00052  -0.00005   0.00047   1.05820
   D67        3.08272   0.00000   0.00055  -0.00007   0.00049   3.08321
   D68        3.05855   0.00000   0.00041  -0.00006   0.00035   3.05890
   D69       -1.02138   0.00000   0.00040  -0.00006   0.00033  -1.02104
   D70        1.00361   0.00000   0.00042  -0.00008   0.00035   1.00396
   D71        0.89660   0.00000   0.00048   0.00004   0.00051   0.89711
   D72       -1.25994   0.00000   0.00054   0.00000   0.00054  -1.25940
   D73        3.01252  -0.00001   0.00050  -0.00001   0.00049   3.01301
   D74        3.00994   0.00000   0.00045  -0.00004   0.00042   3.01036
   D75        0.85341  -0.00001   0.00052  -0.00008   0.00044   0.85384
   D76       -1.15732  -0.00001   0.00047  -0.00009   0.00039  -1.15693
   D77       -1.21800   0.00001   0.00050   0.00002   0.00052  -1.21748
   D78        2.90865   0.00001   0.00057  -0.00003   0.00054   2.90919
   D79        0.89793   0.00000   0.00053  -0.00003   0.00049   0.89842
   D80       -1.22167   0.00000  -0.00020  -0.00001  -0.00021  -1.22188
   D81        0.92534   0.00000  -0.00017  -0.00003  -0.00020   0.92513
   D82        2.96866   0.00000  -0.00019  -0.00002  -0.00021   2.96845
   D83        2.82759   0.00001  -0.00019  -0.00001  -0.00019   2.82740
   D84       -1.30859   0.00000  -0.00016  -0.00003  -0.00019  -1.30878
   D85        0.73473   0.00001  -0.00018  -0.00002  -0.00019   0.73454
   D86        0.81033   0.00000  -0.00024  -0.00001  -0.00025   0.81008
   D87        2.95734   0.00000  -0.00021  -0.00003  -0.00024   2.95710
   D88       -1.28252   0.00000  -0.00023  -0.00002  -0.00025  -1.28277
   D89        1.46796   0.00000   0.00000  -0.00002  -0.00003   1.46793
   D90       -2.69123   0.00000  -0.00001  -0.00001  -0.00002  -2.69125
   D91       -0.62001   0.00000   0.00001  -0.00002  -0.00001  -0.62002
   D92       -0.66277   0.00000  -0.00001   0.00001   0.00000  -0.66277
   D93        1.46123   0.00000  -0.00002   0.00003   0.00001   1.46124
   D94       -2.75074   0.00000   0.00001   0.00002   0.00002  -2.75072
   D95       -2.68063   0.00000  -0.00007   0.00004  -0.00003  -2.68065
   D96       -0.55663   0.00000  -0.00008   0.00006  -0.00002  -0.55665
   D97        1.51459   0.00000  -0.00005   0.00005   0.00000   1.51458
   D98       -1.22299   0.00000   0.00040  -0.00004   0.00036  -1.22263
   D99        1.93516   0.00000   0.00042  -0.00004   0.00038   1.93554
   D100       2.91009   0.00000   0.00039  -0.00003   0.00036   2.91045
   D101      -0.21495   0.00000   0.00041  -0.00002   0.00039  -0.21456
   D102       0.85412   0.00000   0.00043  -0.00005   0.00038   0.85450
   D103      -2.27092   0.00000   0.00045  -0.00004   0.00041  -2.27051
   D104      -0.98952   0.00000  -0.00014  -0.00001  -0.00014  -0.98967
   D105      -3.07619   0.00000  -0.00011  -0.00002  -0.00013  -3.07631
   D106       1.11308   0.00000  -0.00011  -0.00002  -0.00012   1.11296
   D107      -3.10184   0.00000  -0.00015  -0.00001  -0.00016  -3.10199
   D108       1.09469   0.00000  -0.00012  -0.00002  -0.00014   1.09455
   D109      -0.99923   0.00000  -0.00012  -0.00002  -0.00013  -0.99936
   D110       1.10361   0.00000  -0.00013  -0.00003  -0.00016   1.10345
   D111      -0.98305   0.00000  -0.00010  -0.00004  -0.00014  -0.98319
   D112      -3.07697   0.00000  -0.00010  -0.00004  -0.00014  -3.07711
   D113       1.10161   0.00000  -0.00019  -0.00005  -0.00023   1.10137
   D114      -3.08952   0.00000  -0.00019  -0.00005  -0.00024  -3.08975
   D115      -0.99970   0.00000  -0.00019  -0.00005  -0.00024  -0.99993
   D116      -3.05333   0.00000  -0.00020  -0.00004  -0.00024  -3.05357
   D117      -0.96127   0.00000  -0.00020  -0.00004  -0.00024  -0.96150
   D118       1.12856   0.00000  -0.00020  -0.00004  -0.00024   1.12831
   D119      -0.97528   0.00000  -0.00023  -0.00002  -0.00024  -0.97553
   D120       1.11678   0.00000  -0.00023  -0.00002  -0.00024   1.11654
   D121      -3.07658   0.00000  -0.00023  -0.00002  -0.00025  -3.07683
   D122      -3.12819   0.00000   0.00003   0.00000   0.00003  -3.12816
   D123       0.01462   0.00000   0.00004   0.00000   0.00004   0.01466
   D124      -0.00296   0.00000   0.00001   0.00000   0.00001  -0.00295
   D125       3.13985   0.00000   0.00002  -0.00001   0.00002   3.13987
   D126       3.12718   0.00000  -0.00003   0.00000  -0.00003   3.12714
   D127      -0.01600   0.00000  -0.00005   0.00001  -0.00005  -0.01605
   D128       0.00202   0.00000  -0.00001   0.00000  -0.00001   0.00202
   D129      -3.14116   0.00000  -0.00003   0.00001  -0.00002  -3.14118
   D130       2.00000   0.00000   0.00027  -0.00007   0.00020   2.00019
   D131      -0.10099   0.00000   0.00031  -0.00010   0.00021  -0.10078
   D132      -2.18868   0.00000   0.00024  -0.00010   0.00013  -2.18855
   D133      -0.03341   0.00000   0.00007  -0.00016  -0.00009  -0.03350
   D134      -2.13439   0.00000   0.00011  -0.00019  -0.00008  -2.13447
   D135       2.06110   0.00000   0.00004  -0.00020  -0.00015   2.06094
   D136      -2.16855   0.00000   0.00011  -0.00020  -0.00009  -2.16863
   D137       2.01365   0.00000   0.00015  -0.00022  -0.00008   2.01358
   D138      -0.07404   0.00000   0.00008  -0.00023  -0.00015  -0.07420
   D139      -2.04356   0.00000  -0.00127  -0.00057  -0.00184  -2.04540
   D140       2.19092   0.00000  -0.00116  -0.00049  -0.00165   2.18927
   D141       0.02704   0.00000  -0.00120  -0.00051  -0.00171   0.02533
   D142      -0.04372   0.00000  -0.00128  -0.00061  -0.00189  -0.04561
   D143      -2.09243   0.00000  -0.00117  -0.00053  -0.00170  -2.09412
   D144       2.02688   0.00000  -0.00121  -0.00055  -0.00176   2.02512
   D145       2.09711  -0.00001  -0.00130  -0.00057  -0.00187   2.09524
   D146       0.04840   0.00000  -0.00118  -0.00049  -0.00168   0.04673
   D147      -2.11548   0.00000  -0.00122  -0.00051  -0.00174  -2.11721
   D148       3.07107   0.00000   0.00007   0.00001   0.00008   3.07114
   D149      -0.04691   0.00000   0.00006   0.00002   0.00008  -0.04683
   D150       0.01201   0.00000   0.00002  -0.00001   0.00001   0.01202
   D151      -3.10596   0.00000   0.00000   0.00000   0.00001  -3.10595
   D152      -3.06907   0.00000  -0.00010  -0.00002  -0.00012  -3.06918
   D153       0.06321   0.00000  -0.00013   0.00003  -0.00010   0.06311
   D154      -0.01172   0.00000  -0.00004   0.00000  -0.00004  -0.01176
   D155       3.12056   0.00001  -0.00007   0.00005  -0.00003   3.12053
   D156       0.10018   0.00000   0.00115   0.00089   0.00204   0.10223
   D157       2.15340   0.00000   0.00101   0.00081   0.00182   2.15522
   D158      -1.96695   0.00000   0.00106   0.00084   0.00189  -1.96505
   D159       2.19636   0.00000   0.00114   0.00092   0.00206   2.19842
   D160      -2.03361   0.00000   0.00099   0.00084   0.00183  -2.03178
   D161       0.12923   0.00000   0.00104   0.00087   0.00191   0.13114
   D162      -1.98088   0.00000   0.00121   0.00094   0.00215  -1.97873
   D163       0.07234   0.00000   0.00106   0.00087   0.00192   0.07426
   D164       2.23517   0.00000   0.00111   0.00089   0.00200   2.23717
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13807   0.00000  -0.00001   0.00001   0.00000  -3.13808
   D167      -3.14094   0.00000  -0.00001   0.00000  -0.00001  -3.14095
   D168       0.00230   0.00000  -0.00002   0.00001  -0.00001   0.00228
   D169       0.00000   0.00000   0.00000   0.00000   0.00000   0.00000
   D170       3.13974   0.00000   0.00000   0.00000   0.00000   3.13974
   D171      -3.14001   0.00000   0.00002   0.00000   0.00001  -3.13999
   D172      -0.00026   0.00000   0.00002  -0.00001   0.00001  -0.00026
   D173      -0.00161   0.00000   0.00001   0.00001   0.00002  -0.00159
   D174      -3.13742   0.00000   0.00001   0.00001   0.00002  -3.13739
   D175       3.11625   0.00000   0.00002  -0.00001   0.00002   3.11627
   D176      -0.01956   0.00000   0.00003  -0.00001   0.00002  -0.01954
   D177       0.00108   0.00000   0.00004   0.00001   0.00005   0.00113
   D178      -3.14087   0.00000   0.00004   0.00001   0.00005  -3.14082
   D179      -3.13129   0.00000   0.00007  -0.00004   0.00003  -3.13126
   D180       0.00994   0.00000   0.00007  -0.00003   0.00004   0.00998
   D181       0.00017   0.00000   0.00000   0.00000   0.00000   0.00016
   D182      -3.14033   0.00000   0.00000   0.00000   0.00000  -3.14033
   D183       3.14012   0.00000   0.00000   0.00000   0.00000   3.14011
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00110   0.00000   0.00001   0.00000   0.00000  -0.00110
   D186       3.13939   0.00000   0.00000   0.00000   0.00000   3.13939
   D187      -3.14084   0.00000   0.00000   0.00000   0.00001  -3.14083
   D188      -0.00035   0.00000   0.00000   0.00000   0.00000  -0.00034
   D189       3.09258   0.00000   0.00001   0.00002   0.00002   3.09261
   D190      -0.00919   0.00000  -0.00002   0.00000  -0.00001  -0.00920
   D191      -0.05481   0.00000   0.00000   0.00002   0.00002  -0.05479
   D192       3.12660   0.00000  -0.00002   0.00000  -0.00001   3.12659
   D193      -3.09228   0.00000  -0.00003  -0.00002  -0.00006  -3.09233
   D194       0.00946   0.00000  -0.00001  -0.00001  -0.00002   0.00944
   D195       0.04968   0.00000  -0.00003  -0.00003  -0.00006   0.04962
   D196      -3.13177   0.00000  -0.00001  -0.00002  -0.00003  -3.13180
         Item               Value     Threshold  Converged?
 Maximum Force            0.000047     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.018704     0.001800     NO 
 RMS     Displacement     0.002318     0.001200     NO 
 Predicted change in Energy=-8.474084D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.282610   -1.778430   -0.559468
      2         15           0       -0.413188   -1.249660    2.561175
      3          8           0        0.131668   -0.990931    1.055477
      4          8           0        3.805411   -0.366682   -0.522529
      5          8           0        7.187156   -0.344213   -0.668031
      6          8           0       -4.066191   -2.499451   -1.486761
      7          8           0       -3.227511   -2.345155    0.737582
      8          8           0       -0.902595   -2.751628    2.531642
      9          8           0        0.956449   -1.305685    3.343917
     10          8           0        2.897168    0.077679    1.508387
     11          8           0       -1.433165   -0.273942    2.924854
     12          7           0       -1.750405   -1.630777   -1.142016
     13          7           0        1.839788    0.804372   -0.476000
     14          7           0       -5.427058    3.679912   -0.253662
     15          6           0       -0.451685    0.040253    0.300072
     16          6           0        0.590194    1.196154    0.134562
     17          6           0       -0.919039   -0.463874   -1.086156
     18          6           0       -1.203921   -2.747046   -1.884604
     19          6           0       -0.072936    2.363522   -0.620388
     20          6           0       -0.104507   -3.552541   -1.171399
     21          6           0        0.677761    3.636395   -0.448428
     22          6           0        4.980357   -0.852897    0.149310
     23          6           0       -3.832432   -0.214552   -0.462630
     24          6           0       -0.711262   -4.592497   -0.254844
     25          6           0        0.779094   -4.215437   -2.207686
     26          6           0        5.488338   -2.049783   -0.661875
     27          6           0        2.809237    0.169912    0.269931
     28          6           0        6.092795    0.203087    0.068167
     29          6           0        6.841533   -1.621320   -1.214938
     30          6           0        0.685542    4.284931    0.793042
     31          6           0        1.364738    4.207477   -1.525136
     32          6           0       -4.360357    0.418998   -1.600908
     33          6           0       -3.885432    0.483366    0.756789
     34          6           0        1.374228    5.485445    0.953644
     35          6           0        2.052201    5.409608   -1.361843
     36          6           0       -4.903226    1.687234   -1.548159
     37          6           0       -4.422818    1.754466    0.842382
     38          6           0        2.058740    6.049802   -0.123223
     39          6           0       -4.943184    2.395729   -0.314300
     40          1           0       -1.337292    0.464903    0.865888
     41          1           0        0.845097    1.562847    1.177848
     42          1           0       -0.000567   -0.647718   -1.713215
     43          1           0       -1.490278    0.397844   -1.548552
     44          1           0       -2.050363   -3.450026   -2.146338
     45          1           0       -0.786473   -2.360711   -2.860607
     46          1           0       -0.170540    2.118263   -1.711571
     47          1           0       -1.110740    2.489376   -0.207197
     48          1           0        0.527089   -2.851383   -0.554140
     49          1           0        1.848637    0.652773   -1.458962
     50          1           0        4.738745   -1.125973    1.209519
     51          1           0       -1.396675   -4.110591    0.485989
     52          1           0        0.092724   -5.125050    0.308065
     53          1           0       -1.291537   -5.346361   -0.840098
     54          1           0        1.301433   -3.449283   -2.829675
     55          1           0        1.549431   -4.847418   -1.703530
     56          1           0        0.174178   -4.868122   -2.882469
     57          1           0        4.776045   -2.300460   -1.486604
     58          1           0        5.587360   -2.945108   -0.001251
     59          1           0        6.487501    0.467095    1.082166
     60          1           0        5.747149    1.124621   -0.466882
     61          1           0        7.664378   -2.322218   -0.921057
     62          1           0        6.820174   -1.510324   -2.329788
     63          1           0        0.145935    3.842457    1.644304
     64          1           0        1.364972    3.706963   -2.504686
     65          1           0       -4.358668   -0.127720   -2.561921
     66          1           0       -3.496172    0.006152    1.681114
     67          1           0        1.378535    5.987237    1.932575
     68          1           0        2.591374    5.851367   -2.212711
     69          1           0       -5.309748    2.146482   -2.461187
     70          1           0       -4.444279    2.266202    1.816788
     71          1           0        2.602911    6.996786    0.005184
     72          1           0       -1.821729   -2.903646    2.285319
     73          1           0        1.759015   -1.130423    2.844736
     74          1           0       -5.600742    4.078758    0.636062
     75          1           0       -5.944444    4.029120   -1.022100
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991196      0.0670095      0.0491953
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2744.0949259439 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692685225642     A.U. after   10 cycles
             Convg  =    0.7991D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16           0.000013975    0.000004047   -0.000010848
      2       15           0.000008373    0.000009163   -0.000001029
      3        8           0.000007701    0.000023266   -0.000024206
      4        8           0.000013034   -0.000001475    0.000004932
      5        8          -0.000008942    0.000014693    0.000009409
      6        8          -0.000006109   -0.000002574    0.000010909
      7        8          -0.000006636    0.000000877   -0.000000462
      8        8           0.000021698   -0.000014418   -0.000012563
      9        8          -0.000013877   -0.000020996    0.000016463
     10        8           0.000001595    0.000003963    0.000025998
     11        8          -0.000010262    0.000001283    0.000009562
     12        7          -0.000020944   -0.000008648    0.000026238
     13        7           0.000026070    0.000029216   -0.000025078
     14        7          -0.000001642   -0.000007098    0.000001389
     15        6           0.000009846    0.000009539    0.000008787
     16        6          -0.000022076   -0.000009286   -0.000001588
     17        6          -0.000014463    0.000009172   -0.000010152
     18        6           0.000009313    0.000000778   -0.000002253
     19        6          -0.000006895    0.000001618    0.000009597
     20        6           0.000004306   -0.000000110    0.000003248
     21        6           0.000006300    0.000000244   -0.000005740
     22        6          -0.000016905    0.000007208   -0.000004399
     23        6          -0.000002727    0.000006358    0.000013557
     24        6          -0.000008954   -0.000003530   -0.000000140
     25        6          -0.000003259    0.000004189    0.000000894
     26        6           0.000001683   -0.000009761   -0.000006323
     27        6           0.000006030   -0.000032364   -0.000023685
     28        6           0.000007558   -0.000005920   -0.000003592
     29        6          -0.000002434   -0.000002172    0.000000429
     30        6          -0.000000158   -0.000001082   -0.000000148
     31        6          -0.000001046    0.000000899    0.000005465
     32        6          -0.000001881    0.000004543   -0.000004806
     33        6           0.000000682   -0.000004142   -0.000001730
     34        6           0.000002067    0.000002387   -0.000001156
     35        6           0.000000306    0.000000032   -0.000000307
     36        6          -0.000000703    0.000000378    0.000002635
     37        6           0.000000996    0.000004978    0.000001309
     38        6           0.000001567    0.000001395   -0.000000233
     39        6           0.000000744    0.000003562   -0.000003298
     40        1           0.000013594    0.000000478   -0.000004856
     41        1          -0.000000931   -0.000003918   -0.000001503
     42        1           0.000012642   -0.000003969    0.000007065
     43        1           0.000005498   -0.000010603   -0.000001090
     44        1          -0.000004214   -0.000001476   -0.000003198
     45        1           0.000003997    0.000000526   -0.000002184
     46        1          -0.000003591   -0.000001597   -0.000007017
     47        1          -0.000004823    0.000003811    0.000006011
     48        1          -0.000004842    0.000004844    0.000001920
     49        1          -0.000010225   -0.000005767    0.000027029
     50        1          -0.000004285    0.000006906   -0.000000540
     51        1           0.000002411    0.000002386   -0.000006519
     52        1          -0.000002108   -0.000003472   -0.000001006
     53        1           0.000002367   -0.000000454   -0.000000783
     54        1           0.000001023    0.000000545    0.000002046
     55        1           0.000002384   -0.000001515    0.000001109
     56        1           0.000000200   -0.000001933    0.000001181
     57        1          -0.000002156    0.000005910    0.000001898
     58        1           0.000000928    0.000003977    0.000001788
     59        1          -0.000002325   -0.000005417   -0.000000587
     60        1          -0.000000268    0.000001289    0.000001190
     61        1          -0.000000119   -0.000002863   -0.000004765
     62        1           0.000004196   -0.000000459   -0.000001575
     63        1          -0.000001163   -0.000003236   -0.000002946
     64        1           0.000000405   -0.000001175   -0.000000863
     65        1           0.000000991   -0.000002205    0.000000324
     66        1          -0.000003710   -0.000003054   -0.000007691
     67        1          -0.000000462   -0.000000333    0.000000275
     68        1          -0.000000246    0.000000590    0.000000237
     69        1          -0.000000466    0.000000257   -0.000000808
     70        1          -0.000000999   -0.000001109   -0.000001441
     71        1          -0.000000332   -0.000000676   -0.000000147
     72        1          -0.000003691    0.000004323   -0.000011358
     73        1           0.000004755   -0.000001398    0.000000960
     74        1           0.000001288    0.000000348    0.000000181
     75        1           0.000000344    0.000000227    0.000000579
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000032364 RMS     0.000008219

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000084863 RMS     0.000009395
 Search for a local minimum.
 Step number  55 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
                                                     55
 DE= -1.54D-07 DEPred=-8.47D-08 R= 1.82D+00
 Trust test= 1.82D+00 RLast= 1.37D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00038   0.00100   0.00149   0.00239   0.00288
     Eigenvalues ---    0.00300   0.00361   0.00401   0.00419   0.00600
     Eigenvalues ---    0.00750   0.00846   0.00904   0.01058   0.01214
     Eigenvalues ---    0.01325   0.01403   0.01553   0.01560   0.01669
     Eigenvalues ---    0.01934   0.01960   0.02001   0.02053   0.02135
     Eigenvalues ---    0.02153   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02159   0.02160
     Eigenvalues ---    0.02162   0.02167   0.02193   0.02254   0.02407
     Eigenvalues ---    0.02707   0.02965   0.03435   0.03633   0.04004
     Eigenvalues ---    0.04169   0.04235   0.04537   0.04686   0.04762
     Eigenvalues ---    0.04876   0.05087   0.05140   0.05171   0.05352
     Eigenvalues ---    0.05409   0.05472   0.05586   0.05615   0.05645
     Eigenvalues ---    0.05676   0.05692   0.05731   0.05778   0.05889
     Eigenvalues ---    0.05997   0.06335   0.06565   0.06599   0.06658
     Eigenvalues ---    0.07264   0.07497   0.08514   0.08665   0.09354
     Eigenvalues ---    0.10117   0.10355   0.10690   0.10882   0.11188
     Eigenvalues ---    0.11564   0.11662   0.11738   0.11937   0.12552
     Eigenvalues ---    0.12851   0.13452   0.13821   0.13877   0.15138
     Eigenvalues ---    0.15420   0.15849   0.15951   0.15962   0.15987
     Eigenvalues ---    0.15994   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16003   0.16006   0.16009   0.16025   0.16036
     Eigenvalues ---    0.16059   0.16069   0.16156   0.16196   0.16377
     Eigenvalues ---    0.16412   0.17008   0.17980   0.18114   0.18929
     Eigenvalues ---    0.20195   0.20635   0.21040   0.21278   0.21999
     Eigenvalues ---    0.22002   0.22015   0.22129   0.22609   0.22686
     Eigenvalues ---    0.22962   0.23490   0.23641   0.23807   0.24553
     Eigenvalues ---    0.24899   0.24962   0.25019   0.25112   0.25760
     Eigenvalues ---    0.26856   0.27599   0.29165   0.29296   0.29748
     Eigenvalues ---    0.30326   0.30928   0.31060   0.32181   0.32474
     Eigenvalues ---    0.32826   0.33499   0.33819   0.33906   0.34013
     Eigenvalues ---    0.34075   0.34126   0.34141   0.34193   0.34215
     Eigenvalues ---    0.34223   0.34230   0.34248   0.34271   0.34343
     Eigenvalues ---    0.34372   0.34376   0.34403   0.34491   0.34542
     Eigenvalues ---    0.34744   0.34868   0.35045   0.35125   0.35165
     Eigenvalues ---    0.35182   0.35207   0.35246   0.35262   0.35278
     Eigenvalues ---    0.35290   0.35414   0.35671   0.36104   0.36417
     Eigenvalues ---    0.38981   0.39263   0.39474   0.42091   0.42101
     Eigenvalues ---    0.42383   0.42988   0.43753   0.45355   0.45489
     Eigenvalues ---    0.45750   0.45762   0.46121   0.46277   0.46368
     Eigenvalues ---    0.46439   0.46486   0.46543   0.46736   0.46867
     Eigenvalues ---    0.47318   0.48080   0.49061   0.49605   0.50325
     Eigenvalues ---    0.51171   0.52231   0.54759   0.58167   0.61364
     Eigenvalues ---    0.66446   0.73914   0.75843   0.81661   0.87720
     Eigenvalues ---    0.93075   0.96778   0.98224   2.108191000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    55   54   53   52   51
 RFO step:  Lambda=-4.47576406D-08.
 DIIS coeffs:      1.94609     -0.54382     -1.06812      0.47335      0.19249
 Iteration  1 RMS(Cart)=  0.00249712 RMS(Int)=  0.00000388
 Iteration  2 RMS(Cart)=  0.00000545 RMS(Int)=  0.00000022
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000022
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66829  -0.00001  -0.00004   0.00000  -0.00003   2.66826
    R2        2.67685   0.00000  -0.00007   0.00001  -0.00005   2.67680
    R3        3.11020   0.00000   0.00004  -0.00001   0.00003   3.11023
    R4        3.13797   0.00000  -0.00001  -0.00001  -0.00002   3.13794
    R5        3.06517   0.00000  -0.00004   0.00004   0.00000   3.06517
    R6        2.98571   0.00000   0.00002  -0.00001   0.00000   2.98571
    R7        2.98297   0.00001   0.00004  -0.00001   0.00002   2.98300
    R8        2.75449   0.00000  -0.00003   0.00001  -0.00002   2.75447
    R9        2.65524  -0.00001   0.00000   0.00001   0.00001   2.65525
   R10        2.71771   0.00002  -0.00002   0.00002   0.00000   2.71770
   R11        2.61048   0.00001   0.00005  -0.00001   0.00004   2.61052
   R12        2.69851   0.00000   0.00001   0.00001   0.00002   2.69853
   R13        2.70539   0.00000   0.00000   0.00000   0.00000   2.70539
   R14        1.82101   0.00000  -0.00001   0.00000  -0.00001   1.82100
   R15        1.81651   0.00000   0.00003  -0.00001   0.00002   1.81653
   R16        2.35270   0.00002  -0.00001   0.00001   0.00000   2.35270
   R17        2.70960  -0.00002   0.00000  -0.00003  -0.00003   2.70957
   R18        2.73596   0.00000   0.00002  -0.00002   0.00001   2.73596
   R19        2.73048  -0.00001   0.00000   0.00000  -0.00001   2.73047
   R20        2.60398  -0.00001   0.00000   0.00000   0.00000   2.60398
   R21        1.87956  -0.00003  -0.00002  -0.00001  -0.00003   1.87954
   R22        2.59584   0.00001  -0.00003   0.00005   0.00002   2.59586
   R23        1.87155   0.00000  -0.00001   0.00001   0.00000   1.87155
   R24        1.87086   0.00000  -0.00001   0.00001   0.00000   1.87086
   R25        2.95729   0.00002  -0.00003   0.00004   0.00000   2.95730
   R26        2.92401  -0.00003  -0.00005   0.00002  -0.00004   2.92397
   R27        2.14197   0.00000   0.00001   0.00000   0.00001   2.14197
   R28        2.91069  -0.00001  -0.00001   0.00001   0.00000   2.91069
   R29        2.14456   0.00000   0.00001   0.00000   0.00001   2.14456
   R30        2.13011  -0.00001   0.00000  -0.00002  -0.00002   2.13009
   R31        2.14022   0.00001   0.00001   0.00001   0.00002   2.14024
   R32        2.90686   0.00001  -0.00001   0.00003   0.00001   2.90687
   R33        2.13727   0.00000  -0.00001   0.00000  -0.00001   2.13727
   R34        2.13472   0.00000   0.00000  -0.00001  -0.00001   2.13471
   R35        2.81139   0.00000  -0.00001   0.00002   0.00001   2.81140
   R36        2.12151   0.00001  -0.00002   0.00001   0.00000   2.12151
   R37        2.12424   0.00000  -0.00002   0.00001  -0.00001   2.12423
   R38        2.85951  -0.00001   0.00002  -0.00003  -0.00002   2.85949
   R39        2.86222   0.00000  -0.00001  -0.00002  -0.00002   2.86219
   R40        2.13091   0.00000   0.00001   0.00000   0.00001   2.13091
   R41        2.64690   0.00000   0.00000   0.00000   0.00000   2.64690
   R42        2.64384   0.00000  -0.00001   0.00000   0.00000   2.64384
   R43        2.89603   0.00000   0.00001   0.00001   0.00002   2.89606
   R44        2.90256   0.00000   0.00003  -0.00001   0.00001   2.90258
   R45        2.11868   0.00000   0.00002  -0.00001   0.00001   2.11868
   R46        2.65624   0.00000  -0.00003   0.00001  -0.00002   2.65622
   R47        2.65699  -0.00001   0.00001   0.00000   0.00001   2.65700
   R48        2.11350  -0.00001  -0.00001  -0.00001  -0.00002   2.11349
   R49        2.11013   0.00000   0.00001   0.00000   0.00000   2.11014
   R50        2.11071   0.00000  -0.00001   0.00000   0.00000   2.11071
   R51        2.10999   0.00000   0.00000  -0.00001   0.00000   2.10999
   R52        2.11024   0.00000   0.00001  -0.00001   0.00000   2.11024
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87872   0.00000   0.00003   0.00000   0.00003   2.87874
   R55        2.11310   0.00000  -0.00001  -0.00001  -0.00002   2.11308
   R56        2.11095   0.00000  -0.00001   0.00001  -0.00001   2.11094
   R57        2.11589   0.00000  -0.00002   0.00000  -0.00003   2.11586
   R58        2.11698   0.00000   0.00001   0.00000   0.00000   2.11698
   R59        2.11675   0.00000  -0.00002  -0.00002  -0.00003   2.11671
   R60        2.11756   0.00000  -0.00001   0.00001   0.00000   2.11756
   R61        2.63298   0.00000   0.00000  -0.00001   0.00000   2.63298
   R62        2.08008   0.00000  -0.00001   0.00000  -0.00001   2.08007
   R63        2.63506   0.00000   0.00000   0.00000   0.00000   2.63506
   R64        2.07873   0.00000   0.00000   0.00000   0.00000   2.07873
   R65        2.60886   0.00000   0.00002   0.00000   0.00002   2.60888
   R66        2.08937   0.00000   0.00000   0.00000   0.00000   2.08936
   R67        2.61289   0.00000  -0.00002   0.00001  -0.00001   2.61287
   R68        2.09890  -0.00001  -0.00002   0.00000  -0.00002   2.09889
   R69        2.63662   0.00000   0.00000  -0.00001  -0.00001   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63484   0.00000   0.00000  -0.00001   0.00000   2.63484
   R72        2.07856   0.00000   0.00000   0.00000   0.00000   2.07855
   R73        2.68977   0.00000  -0.00004   0.00002  -0.00002   2.68975
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68575   0.00000   0.00002   0.00001   0.00003   2.68578
   R76        2.08025   0.00000   0.00000   0.00000   0.00000   2.08024
   R77        2.07817   0.00000   0.00000   0.00000   0.00000   2.07817
    A1        2.00272   0.00000   0.00000   0.00000   0.00001   2.00273
    A2        1.90709   0.00002   0.00005   0.00001   0.00006   1.90715
    A3        1.91289   0.00000  -0.00001   0.00001   0.00000   1.91290
    A4        1.90052  -0.00001  -0.00001  -0.00001  -0.00002   1.90050
    A5        1.91375   0.00001   0.00003  -0.00001   0.00003   1.91378
    A6        1.81770  -0.00002  -0.00008  -0.00001  -0.00009   1.81760
    A7        1.81145  -0.00005  -0.00027  -0.00002  -0.00029   1.81115
    A8        1.74620   0.00002  -0.00009   0.00008  -0.00001   1.74619
    A9        1.93895   0.00001   0.00009  -0.00002   0.00008   1.93902
   A10        1.81759   0.00004   0.00002   0.00008   0.00010   1.81769
   A11        2.00894   0.00000   0.00027  -0.00005   0.00023   2.00916
   A12        2.10272  -0.00003  -0.00010  -0.00005  -0.00016   2.10257
   A13        2.06766  -0.00005   0.00004  -0.00004   0.00000   2.06766
   A14        2.04035   0.00004  -0.00006  -0.00004  -0.00010   2.04025
   A15        1.93246   0.00000  -0.00011  -0.00005  -0.00016   1.93230
   A16        2.03778   0.00001   0.00002  -0.00001   0.00001   2.03780
   A17        2.04930  -0.00001  -0.00004   0.00002  -0.00002   2.04928
   A18        2.21304  -0.00002   0.00009  -0.00002   0.00007   2.21311
   A19        2.05304   0.00002  -0.00007   0.00004  -0.00003   2.05301
   A20        2.01373   0.00000   0.00000  -0.00003  -0.00003   2.01370
   A21        2.09964   0.00000   0.00000  -0.00004  -0.00004   2.09960
   A22        2.05627   0.00000   0.00008  -0.00005   0.00002   2.05630
   A23        2.04715   0.00001   0.00000  -0.00004  -0.00004   2.04711
   A24        2.06908   0.00000   0.00001   0.00000   0.00001   2.06910
   A25        2.07097   0.00000   0.00001   0.00000   0.00002   2.07099
   A26        2.05285   0.00000   0.00002  -0.00001   0.00001   2.05286
   A27        1.89919   0.00001  -0.00004   0.00003  -0.00001   1.89918
   A28        1.94759  -0.00002  -0.00006   0.00002  -0.00004   1.94755
   A29        1.90811   0.00000   0.00001   0.00000   0.00002   1.90813
   A30        1.92515   0.00002   0.00000  -0.00002  -0.00002   1.92514
   A31        1.87156   0.00000   0.00007   0.00002   0.00009   1.87165
   A32        1.91058  -0.00002   0.00003  -0.00006  -0.00003   1.91055
   A33        2.00445   0.00000  -0.00004   0.00000  -0.00004   2.00441
   A34        1.95058   0.00000   0.00001  -0.00002  -0.00001   1.95057
   A35        1.85650   0.00000   0.00000  -0.00001  -0.00002   1.85648
   A36        1.90182   0.00000  -0.00004   0.00001  -0.00003   1.90179
   A37        1.86604   0.00001   0.00009   0.00002   0.00011   1.86615
   A38        1.87801   0.00000  -0.00001   0.00001   0.00000   1.87801
   A39        2.06596  -0.00008   0.00000  -0.00003  -0.00003   2.06593
   A40        1.89446   0.00002  -0.00002  -0.00002  -0.00003   1.89442
   A41        1.88689   0.00003  -0.00001   0.00002   0.00001   1.88690
   A42        1.88116   0.00004   0.00003   0.00002   0.00005   1.88122
   A43        1.84442   0.00001  -0.00005   0.00002  -0.00003   1.84439
   A44        1.88384  -0.00001   0.00004  -0.00001   0.00003   1.88387
   A45        2.02162  -0.00001  -0.00004   0.00002  -0.00002   2.02160
   A46        1.89171   0.00000   0.00002   0.00002   0.00005   1.89176
   A47        1.89542   0.00000   0.00000  -0.00004  -0.00004   1.89537
   A48        1.89307   0.00000  -0.00003   0.00004   0.00001   1.89308
   A49        1.89184   0.00000   0.00003  -0.00002   0.00001   1.89185
   A50        1.86418   0.00000   0.00002  -0.00002  -0.00001   1.86417
   A51        1.95471   0.00002   0.00000   0.00003   0.00004   1.95474
   A52        1.92651   0.00000  -0.00002  -0.00001  -0.00003   1.92648
   A53        1.87776  -0.00001   0.00000  -0.00001  -0.00001   1.87775
   A54        1.92104  -0.00001   0.00000  -0.00002  -0.00002   1.92103
   A55        1.90454   0.00000   0.00000   0.00000   0.00000   1.90453
   A56        1.87702   0.00001   0.00001   0.00001   0.00002   1.87704
   A57        1.93278   0.00000  -0.00002   0.00002   0.00000   1.93278
   A58        1.90595   0.00000   0.00002   0.00000   0.00003   1.90598
   A59        1.90553   0.00000   0.00002   0.00002   0.00004   1.90557
   A60        1.92576   0.00000   0.00000  -0.00003  -0.00003   1.92572
   A61        1.89691   0.00000  -0.00002   0.00000  -0.00002   1.89689
   A62        1.89643   0.00000   0.00000  -0.00001  -0.00001   1.89641
   A63        2.09601   0.00000  -0.00002   0.00001   0.00000   2.09601
   A64        2.10372   0.00000   0.00000   0.00000   0.00000   2.10372
   A65        2.08333   0.00000   0.00001  -0.00001   0.00000   2.08334
   A66        1.86249   0.00000  -0.00011  -0.00007  -0.00018   1.86231
   A67        1.91197   0.00000   0.00025   0.00010   0.00034   1.91232
   A68        1.92628   0.00000  -0.00009  -0.00007  -0.00016   1.92612
   A69        1.84305   0.00000  -0.00001  -0.00001  -0.00002   1.84303
   A70        1.96249   0.00000   0.00000   0.00004   0.00004   1.96252
   A71        1.95356   0.00000  -0.00002   0.00002   0.00000   1.95356
   A72        2.09627  -0.00001   0.00005  -0.00003   0.00002   2.09629
   A73        2.13004   0.00001  -0.00004   0.00003  -0.00001   2.13003
   A74        2.05380   0.00000   0.00000   0.00000   0.00000   2.05380
   A75        1.92925   0.00000  -0.00001   0.00000  -0.00001   1.92924
   A76        1.92241   0.00000   0.00000  -0.00001  -0.00001   1.92240
   A77        1.93349   0.00000  -0.00001   0.00000  -0.00001   1.93348
   A78        1.88897   0.00000  -0.00001   0.00001   0.00000   1.88897
   A79        1.89601   0.00000   0.00002  -0.00001   0.00001   1.89602
   A80        1.89263   0.00000   0.00001   0.00001   0.00002   1.89265
   A81        1.93235   0.00000   0.00001  -0.00001   0.00000   1.93236
   A82        1.91903   0.00000   0.00000  -0.00001   0.00000   1.91903
   A83        1.93177   0.00000   0.00002  -0.00001   0.00000   1.93177
   A84        1.89348   0.00000   0.00000   0.00001   0.00000   1.89349
   A85        1.89423   0.00000  -0.00001   0.00001   0.00000   1.89423
   A86        1.89198   0.00000  -0.00001   0.00001   0.00000   1.89198
   A87        1.84102   0.00000  -0.00005  -0.00003  -0.00008   1.84094
   A88        1.93300   0.00000   0.00003   0.00004   0.00008   1.93308
   A89        1.92017   0.00000  -0.00004  -0.00003  -0.00007   1.92011
   A90        1.94027   0.00000   0.00000   0.00002   0.00001   1.94029
   A91        1.94056   0.00000   0.00000   0.00000   0.00000   1.94056
   A92        1.88911   0.00000   0.00005   0.00000   0.00005   1.88916
   A93        2.08397   0.00001  -0.00004  -0.00002  -0.00006   2.08390
   A94        1.95590   0.00000   0.00001   0.00003   0.00004   1.95594
   A95        2.24245  -0.00001   0.00003   0.00000   0.00003   2.24248
   A96        1.89524   0.00000  -0.00009  -0.00005  -0.00015   1.89510
   A97        1.86200   0.00000  -0.00015  -0.00006  -0.00021   1.86179
   A98        1.88126   0.00000   0.00018   0.00010   0.00028   1.88155
   A99        1.94935   0.00000   0.00015   0.00006   0.00021   1.94956
   A100       1.94692   0.00000  -0.00011  -0.00005  -0.00015   1.94676
   A101       1.92553   0.00000   0.00001   0.00000   0.00001   1.92553
   A102       1.90357   0.00000  -0.00010  -0.00007  -0.00017   1.90340
   A103       1.85523   0.00000  -0.00013  -0.00007  -0.00020   1.85503
   A104       1.87162   0.00000   0.00018   0.00011   0.00030   1.87192
   A105       1.96199   0.00000   0.00009   0.00006   0.00015   1.96214
   A106       1.95210   0.00000  -0.00007  -0.00006  -0.00013   1.95198
   A107       1.91453   0.00000   0.00003   0.00002   0.00005   1.91458
   A108       2.09885   0.00000  -0.00001   0.00001   0.00000   2.09885
   A109       2.09048   0.00000   0.00001   0.00000   0.00001   2.09050
   A110       2.09385   0.00000   0.00000  -0.00001  -0.00001   2.09384
   A111       2.09886   0.00000  -0.00001   0.00001   0.00000   2.09886
   A112       2.09404   0.00000  -0.00001   0.00000   0.00000   2.09403
   A113       2.09029   0.00000   0.00001  -0.00001   0.00000   2.09029
   A114       2.13035   0.00000   0.00000   0.00000   0.00000   2.13035
   A115       2.07194   0.00000   0.00002   0.00000   0.00002   2.07195
   A116       2.08067   0.00000  -0.00002   0.00000  -0.00002   2.08065
   A117       2.12311   0.00000   0.00000   0.00000   0.00000   2.12312
   A118       2.08895   0.00000  -0.00001  -0.00001  -0.00001   2.08894
   A119       2.07108   0.00000   0.00001   0.00000   0.00001   2.07109
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09156   0.00000  -0.00001   0.00000  -0.00001   2.09155
   A122       2.09486   0.00000   0.00001   0.00000   0.00001   2.09487
   A123       2.09691   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09131   0.00000   0.00001   0.00000   0.00001   2.09132
   A125       2.09496   0.00000  -0.00001   0.00000  -0.00001   2.09495
   A126       2.09604   0.00000   0.00000   0.00001   0.00000   2.09605
   A127       2.09115   0.00000  -0.00003   0.00000  -0.00003   2.09112
   A128       2.09598   0.00000   0.00003  -0.00001   0.00002   2.09600
   A129       2.10216   0.00000  -0.00001   0.00001   0.00000   2.10216
   A130       2.08257   0.00000   0.00002  -0.00001   0.00001   2.08259
   A131       2.09845   0.00000  -0.00001   0.00000  -0.00001   2.09844
   A132       2.09165   0.00000   0.00000   0.00000   0.00000   2.09165
   A133       2.09550   0.00000   0.00001   0.00000   0.00001   2.09550
   A134       2.09604   0.00000  -0.00001   0.00000  -0.00001   2.09603
   A135       2.11005   0.00000   0.00002   0.00000   0.00002   2.11007
   A136       2.11164   0.00000  -0.00002   0.00001  -0.00001   2.11163
   A137       2.06080   0.00000   0.00001  -0.00002  -0.00001   2.06079
    D1        2.41552   0.00000   0.00024  -0.00010   0.00014   2.41566
    D2       -0.63337   0.00000  -0.00002   0.00009   0.00007  -0.63330
    D3       -1.66787   0.00001   0.00027  -0.00009   0.00018  -1.66769
    D4        1.56643   0.00000   0.00001   0.00010   0.00011   1.56654
    D5        0.37281   0.00000   0.00026  -0.00011   0.00015   0.37297
    D6       -2.67607   0.00000   0.00000   0.00008   0.00009  -2.67599
    D7       -0.58739   0.00000  -0.00012   0.00005  -0.00006  -0.58745
    D8        2.46803   0.00000   0.00004   0.00004   0.00008   2.46811
    D9       -2.80044   0.00000  -0.00014   0.00005  -0.00009  -2.80053
   D10        0.25498   0.00000   0.00002   0.00003   0.00005   0.25503
   D11        1.45128   0.00001  -0.00010   0.00007  -0.00004   1.45125
   D12       -1.77648   0.00001   0.00005   0.00005   0.00011  -1.77637
   D13        2.11964  -0.00002   0.00048   0.00005   0.00053   2.12017
   D14       -2.28915   0.00002   0.00040   0.00015   0.00055  -2.28860
   D15       -0.04902   0.00000   0.00026   0.00013   0.00039  -0.04863
   D16       -1.57192   0.00002   0.00014  -0.00012   0.00003  -1.57190
   D17        2.89075   0.00000   0.00032  -0.00023   0.00010   2.89085
   D18        0.55065   0.00000   0.00023  -0.00018   0.00005   0.55070
   D19        0.06942   0.00002  -0.00138  -0.00043  -0.00182   0.06760
   D20        1.93890  -0.00002  -0.00170  -0.00041  -0.00211   1.93679
   D21       -2.05809   0.00000  -0.00137  -0.00045  -0.00182  -2.05991
   D22        1.92153   0.00002  -0.00017   0.00009  -0.00009   1.92144
   D23       -2.23337   0.00004  -0.00024   0.00010  -0.00014  -2.23351
   D24       -0.11734   0.00001  -0.00023   0.00004  -0.00020  -0.11754
   D25        2.56481   0.00000   0.00283   0.00159   0.00442   2.56923
   D26       -1.73110   0.00000   0.00287   0.00159   0.00447  -1.72663
   D27        0.42756   0.00000   0.00295   0.00163   0.00459   0.43215
   D28       -0.13729   0.00000  -0.00012  -0.00020  -0.00033  -0.13762
   D29        2.96326   0.00000  -0.00017  -0.00012  -0.00029   2.96297
   D30        0.11395   0.00000   0.00262   0.00132   0.00394   0.11789
   D31        2.21745   0.00001   0.00266   0.00133   0.00399   2.22144
   D32       -1.99773   0.00000   0.00270   0.00134   0.00404  -1.99370
   D33       -0.13694   0.00000  -0.00257  -0.00153  -0.00411  -0.14104
   D34       -2.25618  -0.00001  -0.00255  -0.00153  -0.00408  -2.26026
   D35        1.98009   0.00000  -0.00261  -0.00157  -0.00418   1.97591
   D36        1.14454  -0.00002  -0.00040   0.00027  -0.00014   1.14441
   D37       -2.98875  -0.00001  -0.00037   0.00026  -0.00011  -2.98886
   D38       -0.94955   0.00000  -0.00033   0.00024  -0.00009  -0.94964
   D39       -2.08795  -0.00001  -0.00015   0.00009  -0.00007  -2.08802
   D40        0.06194  -0.00001  -0.00012   0.00008  -0.00005   0.06190
   D41        2.10114   0.00000  -0.00008   0.00006  -0.00002   2.10112
   D42       -1.89261   0.00000   0.00028  -0.00020   0.00008  -1.89253
   D43        0.23881   0.00000   0.00023  -0.00012   0.00011   0.23892
   D44        2.25787   0.00000   0.00027  -0.00016   0.00011   2.25798
   D45        1.33112   0.00000   0.00005  -0.00003   0.00001   1.33113
   D46       -2.82065   0.00000   0.00000   0.00005   0.00005  -2.82060
   D47       -0.80158   0.00000   0.00003   0.00001   0.00004  -0.80154
   D48       -1.38991  -0.00001  -0.00016   0.00013  -0.00003  -1.38994
   D49        2.71540  -0.00001  -0.00009   0.00013   0.00005   2.71545
   D50        0.67042  -0.00001  -0.00008   0.00015   0.00007   0.67049
   D51        1.32126   0.00000   0.00005  -0.00022  -0.00017   1.32108
   D52       -0.85662   0.00000   0.00012  -0.00022  -0.00009  -0.85671
   D53       -2.90160   0.00000   0.00013  -0.00021  -0.00007  -2.90167
   D54        2.92728   0.00001   0.00003  -0.00015  -0.00012   2.92716
   D55       -0.25999   0.00001  -0.00002  -0.00006  -0.00008  -0.26007
   D56        0.21394   0.00000  -0.00019   0.00020   0.00001   0.21395
   D57       -2.97334   0.00000  -0.00025   0.00030   0.00005  -2.97329
   D58        2.94161   0.00000   0.00005   0.00000   0.00005   2.94167
   D59       -0.24093   0.00000   0.00007  -0.00003   0.00004  -0.24089
   D60        0.25377   0.00000  -0.00006   0.00002  -0.00004   0.25373
   D61       -2.92877   0.00000  -0.00004  -0.00001  -0.00005  -2.92882
   D62        0.99682  -0.00001   0.00028  -0.00015   0.00014   0.99696
   D63       -3.08312  -0.00001   0.00024  -0.00017   0.00007  -3.08305
   D64       -1.05812  -0.00001   0.00025  -0.00014   0.00011  -1.05801
   D65       -1.14504   0.00000   0.00038  -0.00018   0.00020  -1.14483
   D66        1.05820   0.00000   0.00034  -0.00020   0.00014   1.05834
   D67        3.08321   0.00000   0.00035  -0.00018   0.00017   3.08338
   D68        3.05890   0.00000   0.00031  -0.00011   0.00020   3.05910
   D69       -1.02104   0.00001   0.00027  -0.00013   0.00013  -1.02091
   D70        1.00396   0.00000   0.00028  -0.00011   0.00017   1.00413
   D71        0.89711  -0.00002   0.00020  -0.00022  -0.00002   0.89709
   D72       -1.25940  -0.00001   0.00019  -0.00019   0.00000  -1.25940
   D73        3.01301  -0.00002   0.00015  -0.00020  -0.00005   3.01296
   D74        3.01036   0.00000   0.00011  -0.00018  -0.00007   3.01028
   D75        0.85384   0.00000   0.00010  -0.00015  -0.00005   0.85379
   D76       -1.15693  -0.00001   0.00006  -0.00016  -0.00010  -1.15703
   D77       -1.21748   0.00001   0.00020  -0.00020   0.00001  -1.21747
   D78        2.90919   0.00001   0.00020  -0.00017   0.00003   2.90922
   D79        0.89842   0.00000   0.00015  -0.00018  -0.00002   0.89840
   D80       -1.22188   0.00000   0.00003   0.00016   0.00018  -1.22170
   D81        0.92513   0.00000   0.00002   0.00015   0.00017   0.92530
   D82        2.96845   0.00000   0.00002   0.00015   0.00017   2.96862
   D83        2.82740   0.00001   0.00010   0.00016   0.00026   2.82766
   D84       -1.30878   0.00000   0.00009   0.00016   0.00025  -1.30853
   D85        0.73454   0.00000   0.00010   0.00015   0.00025   0.73479
   D86        0.81008   0.00000   0.00002   0.00013   0.00015   0.81024
   D87        2.95710   0.00000   0.00002   0.00012   0.00014   2.95724
   D88       -1.28277   0.00000   0.00002   0.00012   0.00014  -1.28263
   D89        1.46793   0.00000   0.00018   0.00004   0.00022   1.46815
   D90       -2.69125   0.00000   0.00017   0.00002   0.00020  -2.69105
   D91       -0.62002   0.00000   0.00020   0.00002   0.00022  -0.61980
   D92       -0.66277   0.00000   0.00020  -0.00003   0.00017  -0.66260
   D93        1.46124   0.00000   0.00019  -0.00005   0.00014   1.46138
   D94       -2.75072   0.00000   0.00022  -0.00006   0.00017  -2.75055
   D95       -2.68065   0.00000   0.00018  -0.00001   0.00016  -2.68049
   D96       -0.55665   0.00000   0.00017  -0.00003   0.00014  -0.55651
   D97        1.51458   0.00000   0.00020  -0.00004   0.00016   1.51474
   D98       -1.22263   0.00000   0.00029  -0.00007   0.00022  -1.22241
   D99        1.93554   0.00000   0.00032  -0.00007   0.00025   1.93579
   D100       2.91045   0.00000   0.00031  -0.00007   0.00024   2.91070
   D101      -0.21456   0.00000   0.00034  -0.00007   0.00027  -0.21429
   D102       0.85450   0.00000   0.00030  -0.00006   0.00023   0.85473
   D103      -2.27051   0.00000   0.00033  -0.00007   0.00026  -2.27025
   D104      -0.98967   0.00000   0.00011   0.00002   0.00013  -0.98954
   D105      -3.07631   0.00000   0.00013   0.00001   0.00014  -3.07617
   D106       1.11296   0.00000   0.00012   0.00000   0.00013   1.11309
   D107      -3.10199   0.00000   0.00010   0.00002   0.00012  -3.10187
   D108       1.09455   0.00000   0.00012   0.00001   0.00013   1.09468
   D109      -0.99936   0.00000   0.00011   0.00001   0.00012  -0.99925
   D110       1.10345   0.00000   0.00011   0.00005   0.00017   1.10362
   D111      -0.98319   0.00000   0.00013   0.00004   0.00018  -0.98302
   D112      -3.07711   0.00000   0.00012   0.00004   0.00016  -3.07694
   D113       1.10137   0.00000  -0.00012   0.00002  -0.00010   1.10127
   D114      -3.08975   0.00000  -0.00012   0.00002  -0.00010  -3.08985
   D115      -0.99993   0.00000  -0.00012   0.00002  -0.00010  -1.00003
   D116      -3.05357   0.00000  -0.00013   0.00003  -0.00011  -3.05367
   D117      -0.96150   0.00000  -0.00013   0.00003  -0.00010  -0.96161
   D118       1.12831   0.00000  -0.00013   0.00003  -0.00010   1.12821
   D119      -0.97553   0.00000  -0.00016   0.00000  -0.00016  -0.97568
   D120       1.11654   0.00000  -0.00016   0.00000  -0.00015   1.11638
   D121      -3.07683   0.00000  -0.00016   0.00001  -0.00016  -3.07699
   D122      -3.12816   0.00000   0.00004  -0.00001   0.00002  -3.12813
   D123       0.01466   0.00000   0.00004  -0.00002   0.00002   0.01469
   D124      -0.00295   0.00000   0.00001  -0.00001   0.00000  -0.00295
   D125       3.13987   0.00000   0.00001  -0.00002   0.00000   3.13986
   D126       3.12714   0.00000  -0.00004   0.00001  -0.00002   3.12712
   D127      -0.01605   0.00000  -0.00004   0.00001  -0.00003  -0.01608
   D128       0.00202   0.00000  -0.00001   0.00001   0.00000   0.00202
   D129      -3.14118   0.00000  -0.00001   0.00001   0.00000  -3.14118
   D130       2.00019   0.00000   0.00032  -0.00024   0.00008   2.00028
   D131      -0.10078   0.00000   0.00034  -0.00027   0.00007  -0.10071
   D132      -2.18855   0.00000   0.00028  -0.00027   0.00000  -2.18855
   D133      -0.03350   0.00000   0.00010  -0.00031  -0.00022  -0.03371
   D134      -2.13447   0.00000   0.00012  -0.00035  -0.00023  -2.13470
   D135       2.06094   0.00000   0.00005  -0.00035  -0.00030   2.06065
   D136      -2.16863   0.00000   0.00014  -0.00036  -0.00022  -2.16885
   D137       2.01358   0.00000   0.00015  -0.00039  -0.00023   2.01334
   D138      -0.07420   0.00000   0.00009  -0.00039  -0.00030  -0.07450
   D139      -2.04540   0.00000  -0.00159  -0.00053  -0.00212  -2.04752
   D140       2.18927   0.00000  -0.00144  -0.00046  -0.00190   2.18737
   D141       0.02533   0.00000  -0.00149  -0.00047  -0.00196   0.02337
   D142      -0.04561   0.00000  -0.00161  -0.00057  -0.00219  -0.04779
   D143      -2.09412   0.00000  -0.00146  -0.00050  -0.00196  -2.09609
   D144       2.02512   0.00000  -0.00151  -0.00051  -0.00202   2.02310
   D145       2.09524   0.00000  -0.00164  -0.00052  -0.00216   2.09309
   D146       0.04673   0.00000  -0.00149  -0.00045  -0.00193   0.04479
   D147      -2.11721   0.00000  -0.00153  -0.00046  -0.00199  -2.11920
   D148       3.07114   0.00000   0.00014  -0.00001   0.00013   3.07127
   D149      -0.04683   0.00000   0.00015  -0.00001   0.00013  -0.04670
   D150       0.01202   0.00000  -0.00001   0.00000  -0.00001   0.01202
   D151      -3.10595   0.00000   0.00000  -0.00001   0.00000  -3.10595
   D152      -3.06918   0.00000  -0.00018   0.00002  -0.00016  -3.06934
   D153       0.06311   0.00000  -0.00016   0.00002  -0.00014   0.06297
   D154      -0.01176   0.00000  -0.00003   0.00001  -0.00002  -0.01178
   D155       3.12053   0.00000  -0.00001   0.00001   0.00000   3.12054
   D156       0.10223   0.00000   0.00145   0.00110   0.00255   0.10478
   D157       2.15522   0.00000   0.00127   0.00101   0.00229   2.15750
   D158      -1.96505   0.00000   0.00133   0.00104   0.00237  -1.96268
   D159       2.19842   0.00000   0.00145   0.00115   0.00260   2.20102
   D160      -2.03178   0.00000   0.00128   0.00106   0.00234  -2.02944
   D161       0.13114   0.00000   0.00133   0.00109   0.00243   0.13356
   D162      -1.97873   0.00000   0.00152   0.00116   0.00268  -1.97605
   D163       0.07426   0.00000   0.00135   0.00107   0.00241   0.07667
   D164       2.23717   0.00000   0.00140   0.00110   0.00250   2.23967
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13808   0.00000  -0.00001   0.00000   0.00000  -3.13808
   D167      -3.14095   0.00000  -0.00001   0.00001   0.00000  -3.14094
   D168       0.00228   0.00000  -0.00001   0.00001   0.00000   0.00229
   D169       0.00000   0.00000   0.00000  -0.00001  -0.00001   0.00000
   D170       3.13974   0.00000   0.00000  -0.00001  -0.00001   3.13973
   D171      -3.13999   0.00000   0.00000   0.00000   0.00000  -3.13999
   D172      -0.00026   0.00000   0.00000   0.00000   0.00000  -0.00026
   D173      -0.00159   0.00000   0.00003  -0.00001   0.00002  -0.00158
   D174      -3.13739   0.00000   0.00003  -0.00002   0.00001  -3.13739
   D175       3.11627   0.00000   0.00002   0.00000   0.00001   3.11628
   D176      -0.01954   0.00000   0.00002  -0.00001   0.00000  -0.01953
   D177       0.00113   0.00000   0.00004  -0.00002   0.00003   0.00115
   D178      -3.14082   0.00000   0.00007  -0.00001   0.00006  -3.14076
   D179      -3.13126   0.00000   0.00002  -0.00001   0.00001  -3.13125
   D180       0.00998   0.00000   0.00005  -0.00001   0.00004   0.01002
   D181       0.00016   0.00000   0.00000   0.00000   0.00000   0.00016
   D182      -3.14033   0.00000  -0.00001   0.00000   0.00000  -3.14033
   D183       3.14011   0.00000   0.00000   0.00000   0.00000   3.14011
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00110   0.00000   0.00000   0.00000   0.00001  -0.00110
   D186       3.13939   0.00000   0.00001   0.00000   0.00001   3.13939
   D187      -3.14083   0.00000   0.00001   0.00000   0.00001  -3.14083
   D188      -0.00034   0.00000   0.00001   0.00000   0.00001  -0.00033
   D189       3.09261   0.00000   0.00001  -0.00003  -0.00002   3.09259
   D190      -0.00920   0.00000  -0.00001   0.00001  -0.00001  -0.00921
   D191      -0.05479   0.00000   0.00001  -0.00001  -0.00001  -0.05480
   D192       3.12659   0.00000  -0.00001   0.00002   0.00000   3.12659
   D193      -3.09233   0.00000  -0.00004   0.00004   0.00000  -3.09234
   D194       0.00944   0.00000  -0.00002   0.00001  -0.00001   0.00942
   D195       0.04962   0.00000  -0.00007   0.00003  -0.00004   0.04958
   D196      -3.13180   0.00000  -0.00005   0.00000  -0.00005  -3.13185
         Item               Value     Threshold  Converged?
 Maximum Force            0.000085     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.021066     0.001800     NO 
 RMS     Displacement     0.002497     0.001200     NO 
 Predicted change in Energy=-8.728856D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.284239   -1.776389   -0.559212
      2         15           0       -0.414120   -1.249965    2.561063
      3          8           0        0.130674   -0.991595    1.055282
      4          8           0        3.804552   -0.370493   -0.523449
      5          8           0        7.187748   -0.344841   -0.661823
      6          8           0       -4.068515   -2.496831   -1.486341
      7          8           0       -3.229250   -2.343163    0.737789
      8          8           0       -0.903986   -2.751781    2.531284
      9          8           0        0.955595   -1.306406    3.343662
     10          8           0        2.897223    0.074554    1.507697
     11          8           0       -1.433556   -0.273763    2.924916
     12          7           0       -1.752028   -1.629697   -1.142033
     13          7           0        1.840008    0.802440   -0.476360
     14          7           0       -5.424148    3.683722   -0.253000
     15          6           0       -0.451922    0.040162    0.300064
     16          6           0        0.590908    1.195209    0.134565
     17          6           0       -0.919773   -0.463449   -1.086162
     18          6           0       -1.206474   -2.746273   -1.884854
     19          6           0       -0.071405    2.363236   -0.620078
     20          6           0       -0.107557   -3.552668   -1.171889
     21          6           0        0.680532    3.635419   -0.448382
     22          6           0        4.979288   -0.857482    0.148195
     23          6           0       -3.832894   -0.212121   -0.462265
     24          6           0       -0.714961   -4.592495   -0.255631
     25          6           0        0.775609   -4.215868   -2.208335
     26          6           0        5.489620   -2.050912   -0.666622
     27          6           0        2.809052    0.167010    0.269276
     28          6           0        6.090765    0.199919    0.072374
     29          6           0        6.842984   -1.618828   -1.216487
     30          6           0        0.689614    4.283776    0.793173
     31          6           0        1.367367    4.206048   -1.525417
     32          6           0       -4.360509    0.421860   -1.600433
     33          6           0       -3.885051    0.485856    0.757162
     34          6           0        1.379443    5.483666    0.953529
     35          6           0        2.055977    5.407553   -1.362367
     36          6           0       -4.902298    1.690565   -1.547586
     37          6           0       -4.421317    1.757415    0.842851
     38          6           0        2.063805    6.047571   -0.123666
     39          6           0       -4.941393    2.399113   -0.313740
     40          1           0       -1.337182    0.465417    0.865977
     41          1           0        0.846409    1.561571    1.177825
     42          1           0       -0.001539   -0.647965   -1.713351
     43          1           0       -1.490418    0.398771   -1.548385
     44          1           0       -2.053442   -3.448600   -2.146627
     45          1           0       -0.788860   -2.360062   -2.860831
     46          1           0       -0.169633    2.118098   -1.711229
     47          1           0       -1.108927    2.490039   -0.206487
     48          1           0        0.524515   -2.852120   -0.554419
     49          1           0        1.848485    0.650877   -1.459317
     50          1           0        4.736495   -1.134602    1.207089
     51          1           0       -1.400160   -4.110377    0.485250
     52          1           0        0.088693   -5.125612    0.307221
     53          1           0       -1.295606   -5.345894   -0.841114
     54          1           0        1.298362   -3.449897   -2.830200
     55          1           0        1.545601   -4.848391   -1.704331
     56          1           0        0.170289   -4.868073   -2.883218
     57          1           0        4.778657   -2.299551   -1.493098
     58          1           0        5.588936   -2.948394   -0.008981
     59          1           0        6.482574    0.462299    1.087902
     60          1           0        5.745404    1.122143   -0.461670
     61          1           0        7.666029   -2.320942   -0.926151
     62          1           0        6.822071   -1.501539   -2.330701
     63          1           0        0.150130    3.841668    1.644696
     64          1           0        1.366583    3.705664   -2.505032
     65          1           0       -4.359487   -0.124853   -2.561450
     66          1           0       -3.496003    0.008315    1.681397
     67          1           0        1.384764    5.985317    1.932526
     68          1           0        2.595039    5.848961   -2.213486
     69          1           0       -5.308614    2.150121   -2.460550
     70          1           0       -4.442095    2.269212    1.817240
     71          1           0        2.608878    6.994064    0.004539
     72          1           0       -1.823158   -2.903490    2.284933
     73          1           0        1.758291   -1.132996    2.844024
     74          1           0       -5.597258    4.082747    0.636754
     75          1           0       -5.941368    4.033401   -1.021334
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991369      0.0670013      0.0491948
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2744.1089415497 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692685385548     A.U. after   10 cycles
             Convg  =    0.9238D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000001094   -0.000017712   -0.000014694
      2       15          -0.000026959    0.000008636   -0.000012850
      3        8           0.000006684    0.000012615   -0.000020439
      4        8           0.000011274   -0.000009640    0.000008498
      5        8          -0.000011219    0.000008793    0.000005811
      6        8          -0.000004426    0.000003094    0.000001127
      7        8          -0.000002003    0.000018905    0.000009505
      8        8           0.000023796   -0.000013223    0.000000285
      9        8          -0.000003078   -0.000011440    0.000005819
     10        8          -0.000002086    0.000008124    0.000013451
     11        8           0.000001793   -0.000001445    0.000015006
     12        7           0.000008942    0.000020510    0.000015695
     13        7           0.000011755    0.000032499   -0.000018995
     14        7          -0.000003769    0.000005375   -0.000004090
     15        6          -0.000004980    0.000016532    0.000019632
     16        6          -0.000015500   -0.000019219   -0.000002830
     17        6          -0.000003180   -0.000007328   -0.000008713
     18        6          -0.000000245    0.000000175   -0.000001763
     19        6          -0.000012918   -0.000003225    0.000006886
     20        6           0.000004481   -0.000003774    0.000004173
     21        6           0.000011292    0.000005661   -0.000000644
     22        6          -0.000008800    0.000010828    0.000009010
     23        6          -0.000005411   -0.000000039    0.000019974
     24        6          -0.000007157   -0.000000109    0.000004202
     25        6          -0.000004992    0.000004129   -0.000007796
     26        6           0.000002897   -0.000010176   -0.000005676
     27        6          -0.000010270   -0.000014947   -0.000023980
     28        6           0.000007243   -0.000007649   -0.000004114
     29        6          -0.000002558    0.000000445    0.000000599
     30        6          -0.000000870   -0.000002416   -0.000002445
     31        6          -0.000000741    0.000002841    0.000003132
     32        6           0.000004725   -0.000005024   -0.000004613
     33        6           0.000005172   -0.000005291   -0.000005567
     34        6           0.000002617    0.000002965    0.000001860
     35        6          -0.000000644   -0.000000915   -0.000002006
     36        6          -0.000000076    0.000005513   -0.000001642
     37        6           0.000006007   -0.000007968   -0.000005647
     38        6          -0.000001481   -0.000001827   -0.000000898
     39        6          -0.000004015   -0.000002029    0.000009313
     40        1           0.000003117    0.000001254   -0.000004217
     41        1           0.000006127    0.000001205   -0.000001525
     42        1           0.000007119   -0.000006968    0.000002980
     43        1           0.000003941   -0.000005086   -0.000004107
     44        1          -0.000003190   -0.000003025    0.000000398
     45        1           0.000003772    0.000003969   -0.000007295
     46        1          -0.000001446   -0.000003346   -0.000008638
     47        1          -0.000001260    0.000002418    0.000007801
     48        1          -0.000001846    0.000000855    0.000000244
     49        1          -0.000004120   -0.000008869    0.000017284
     50        1           0.000002539   -0.000001254   -0.000003374
     51        1           0.000003145    0.000000232   -0.000000757
     52        1          -0.000000363   -0.000002226   -0.000000699
     53        1           0.000003365    0.000001439    0.000000254
     54        1          -0.000000141    0.000000283    0.000001323
     55        1           0.000001827   -0.000001261    0.000000375
     56        1           0.000000753   -0.000001655    0.000000242
     57        1           0.000000517    0.000006237    0.000002641
     58        1           0.000002372    0.000005750    0.000002165
     59        1          -0.000003113   -0.000004402    0.000000353
     60        1          -0.000000919   -0.000000460    0.000001372
     61        1          -0.000001041   -0.000001768   -0.000004510
     62        1           0.000003301   -0.000000852   -0.000002793
     63        1           0.000000498   -0.000001342   -0.000000783
     64        1           0.000000441   -0.000001677   -0.000001705
     65        1           0.000000294   -0.000001176    0.000000327
     66        1          -0.000004924    0.000000821   -0.000000951
     67        1          -0.000001059   -0.000000803    0.000000515
     68        1           0.000000249    0.000000672   -0.000000680
     69        1          -0.000000466   -0.000001742    0.000000853
     70        1           0.000000634    0.000000017   -0.000000289
     71        1          -0.000000398   -0.000000429    0.000000561
     72        1          -0.000001133    0.000001659   -0.000012680
     73        1           0.000008922   -0.000004875    0.000010486
     74        1           0.000001743    0.000002089   -0.000000239
     75        1           0.000000535    0.000002070    0.000000497
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000032499 RMS     0.000007563

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000062029 RMS     0.000007460
 Search for a local minimum.
 Step number  56 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
                                                     55   56
 DE= -1.60D-07 DEPred=-8.73D-08 R= 1.83D+00
 Trust test= 1.83D+00 RLast= 1.63D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00033   0.00094   0.00144   0.00239   0.00286
     Eigenvalues ---    0.00297   0.00359   0.00399   0.00417   0.00584
     Eigenvalues ---    0.00710   0.00851   0.00905   0.01037   0.01228
     Eigenvalues ---    0.01327   0.01332   0.01553   0.01558   0.01671
     Eigenvalues ---    0.01938   0.01965   0.01992   0.02045   0.02145
     Eigenvalues ---    0.02154   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02158   0.02158   0.02160
     Eigenvalues ---    0.02162   0.02174   0.02199   0.02245   0.02379
     Eigenvalues ---    0.02700   0.02965   0.03435   0.03646   0.04009
     Eigenvalues ---    0.04168   0.04268   0.04563   0.04703   0.04782
     Eigenvalues ---    0.04881   0.05091   0.05102   0.05174   0.05353
     Eigenvalues ---    0.05414   0.05477   0.05585   0.05614   0.05657
     Eigenvalues ---    0.05669   0.05683   0.05730   0.05773   0.05882
     Eigenvalues ---    0.05993   0.06321   0.06536   0.06624   0.06650
     Eigenvalues ---    0.07261   0.07323   0.08510   0.08650   0.09357
     Eigenvalues ---    0.10125   0.10378   0.10648   0.10875   0.11209
     Eigenvalues ---    0.11541   0.11632   0.11672   0.11939   0.12769
     Eigenvalues ---    0.12993   0.13443   0.13750   0.13872   0.15140
     Eigenvalues ---    0.15472   0.15844   0.15950   0.15956   0.15988
     Eigenvalues ---    0.15994   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16005   0.16010   0.16026   0.16031
     Eigenvalues ---    0.16064   0.16082   0.16153   0.16166   0.16384
     Eigenvalues ---    0.16441   0.16804   0.17860   0.18087   0.18573
     Eigenvalues ---    0.19608   0.20635   0.20945   0.21286   0.21987
     Eigenvalues ---    0.22000   0.22004   0.22027   0.22314   0.22668
     Eigenvalues ---    0.22931   0.23412   0.23573   0.23824   0.24649
     Eigenvalues ---    0.24731   0.24959   0.25021   0.25097   0.25767
     Eigenvalues ---    0.26523   0.27479   0.29055   0.29232   0.29788
     Eigenvalues ---    0.30312   0.30913   0.31046   0.32142   0.32503
     Eigenvalues ---    0.32911   0.33542   0.33799   0.33906   0.33979
     Eigenvalues ---    0.34073   0.34095   0.34144   0.34170   0.34209
     Eigenvalues ---    0.34219   0.34225   0.34235   0.34270   0.34315
     Eigenvalues ---    0.34356   0.34374   0.34405   0.34459   0.34511
     Eigenvalues ---    0.34697   0.34813   0.35016   0.35114   0.35161
     Eigenvalues ---    0.35182   0.35195   0.35237   0.35257   0.35271
     Eigenvalues ---    0.35278   0.35441   0.35780   0.36247   0.36376
     Eigenvalues ---    0.38941   0.39200   0.39491   0.42090   0.42105
     Eigenvalues ---    0.42381   0.42924   0.43761   0.44743   0.45489
     Eigenvalues ---    0.45752   0.45831   0.46110   0.46369   0.46395
     Eigenvalues ---    0.46415   0.46508   0.46529   0.46667   0.46948
     Eigenvalues ---    0.47223   0.48049   0.49256   0.50010   0.50616
     Eigenvalues ---    0.51234   0.52985   0.55462   0.58837   0.62052
     Eigenvalues ---    0.66304   0.74390   0.75628   0.81602   0.88544
     Eigenvalues ---    0.93419   0.96118   1.04197   1.986521000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    56   55   54   53   52
 RFO step:  Lambda=-3.04233570D-08.
 DIIS coeffs:      1.46049     -0.00241     -1.05918      0.40436      0.19674
 Iteration  1 RMS(Cart)=  0.00180546 RMS(Int)=  0.00000139
 Iteration  2 RMS(Cart)=  0.00000203 RMS(Int)=  0.00000001
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66826   0.00000  -0.00002   0.00000  -0.00002   2.66824
    R2        2.67680   0.00002  -0.00004   0.00002  -0.00002   2.67677
    R3        3.11023   0.00000   0.00003  -0.00001   0.00002   3.11025
    R4        3.13794   0.00001  -0.00001   0.00001   0.00000   3.13795
    R5        3.06517   0.00000   0.00000   0.00001   0.00002   3.06518
    R6        2.98571   0.00000   0.00000   0.00000   0.00000   2.98571
    R7        2.98300  -0.00001   0.00002  -0.00001   0.00000   2.98300
    R8        2.75447   0.00001  -0.00001   0.00001   0.00000   2.75447
    R9        2.65525  -0.00002  -0.00001  -0.00001  -0.00002   2.65523
   R10        2.71770   0.00001   0.00000   0.00001   0.00002   2.71772
   R11        2.61052  -0.00001   0.00001  -0.00001   0.00001   2.61053
   R12        2.69853   0.00001   0.00001   0.00002   0.00002   2.69855
   R13        2.70539   0.00000  -0.00001   0.00001   0.00001   2.70539
   R14        1.82100   0.00000  -0.00001   0.00000  -0.00001   1.82099
   R15        1.81653  -0.00001   0.00001  -0.00002  -0.00001   1.81652
   R16        2.35270   0.00002   0.00001   0.00000   0.00001   2.35271
   R17        2.70957   0.00001  -0.00001   0.00003   0.00002   2.70959
   R18        2.73596   0.00000   0.00002  -0.00001   0.00001   2.73598
   R19        2.73047   0.00001   0.00000   0.00001   0.00000   2.73048
   R20        2.60398   0.00000  -0.00001   0.00000  -0.00001   2.60396
   R21        1.87954  -0.00002  -0.00004   0.00000  -0.00004   1.87949
   R22        2.59586  -0.00001   0.00002  -0.00004  -0.00002   2.59583
   R23        1.87155   0.00000   0.00000   0.00000   0.00000   1.87155
   R24        1.87086   0.00000   0.00000   0.00000   0.00000   1.87086
   R25        2.95730   0.00002   0.00001   0.00000   0.00001   2.95730
   R26        2.92397   0.00000  -0.00002   0.00002   0.00000   2.92397
   R27        2.14197   0.00000   0.00001  -0.00001   0.00000   2.14198
   R28        2.91069   0.00000  -0.00001   0.00000  -0.00001   2.91067
   R29        2.14456   0.00000   0.00000  -0.00001  -0.00001   2.14456
   R30        2.13009  -0.00001  -0.00003   0.00000  -0.00003   2.13006
   R31        2.14024   0.00001   0.00003   0.00000   0.00003   2.14027
   R32        2.90687   0.00000   0.00000  -0.00001  -0.00001   2.90686
   R33        2.13727   0.00000  -0.00001   0.00000  -0.00001   2.13725
   R34        2.13471   0.00000   0.00001   0.00000   0.00001   2.13472
   R35        2.81140  -0.00001   0.00001  -0.00003  -0.00003   2.81137
   R36        2.12151   0.00001   0.00000   0.00001   0.00001   2.12152
   R37        2.12423   0.00000  -0.00001   0.00000   0.00000   2.12423
   R38        2.85949   0.00000   0.00001  -0.00001   0.00000   2.85949
   R39        2.86219   0.00001   0.00000   0.00001   0.00001   2.86221
   R40        2.13091   0.00000   0.00001   0.00000   0.00001   2.13092
   R41        2.64690   0.00000   0.00000  -0.00001  -0.00001   2.64690
   R42        2.64384   0.00000   0.00000  -0.00001   0.00000   2.64383
   R43        2.89606   0.00000   0.00000   0.00001   0.00002   2.89608
   R44        2.90258   0.00001   0.00001   0.00002   0.00003   2.90261
   R45        2.11868   0.00000   0.00000  -0.00001  -0.00001   2.11868
   R46        2.65622   0.00001  -0.00001   0.00001   0.00001   2.65622
   R47        2.65700   0.00000   0.00000   0.00000   0.00000   2.65699
   R48        2.11349   0.00000  -0.00001   0.00000  -0.00001   2.11348
   R49        2.11014   0.00000   0.00000   0.00000   0.00000   2.11013
   R50        2.11071   0.00000   0.00000   0.00000   0.00000   2.11071
   R51        2.10999   0.00000   0.00000   0.00000   0.00000   2.10998
   R52        2.11024   0.00000   0.00000   0.00000   0.00000   2.11023
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87874   0.00001   0.00001   0.00002   0.00003   2.87878
   R55        2.11308   0.00000  -0.00001   0.00000  -0.00002   2.11306
   R56        2.11094   0.00001   0.00000   0.00001   0.00001   2.11095
   R57        2.11586   0.00000  -0.00001   0.00000  -0.00001   2.11585
   R58        2.11698   0.00000   0.00000   0.00000   0.00000   2.11698
   R59        2.11671   0.00000  -0.00001  -0.00001  -0.00002   2.11669
   R60        2.11756   0.00000   0.00000   0.00001   0.00001   2.11757
   R61        2.63298   0.00000   0.00000   0.00000   0.00000   2.63298
   R62        2.08007   0.00000  -0.00001   0.00000  -0.00001   2.08006
   R63        2.63506   0.00000   0.00000   0.00000   0.00000   2.63505
   R64        2.07873   0.00000   0.00000   0.00000   0.00000   2.07873
   R65        2.60888   0.00000   0.00001  -0.00001   0.00000   2.60888
   R66        2.08936   0.00000   0.00000   0.00000   0.00000   2.08936
   R67        2.61287   0.00000  -0.00001   0.00000   0.00000   2.61287
   R68        2.09889   0.00000  -0.00001   0.00001   0.00000   2.09888
   R69        2.63662   0.00000   0.00000   0.00000   0.00000   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63484   0.00000   0.00000   0.00000   0.00000   2.63484
   R72        2.07855   0.00000   0.00000   0.00000   0.00000   2.07855
   R73        2.68975   0.00000  -0.00001  -0.00001  -0.00002   2.68973
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68578  -0.00001   0.00001  -0.00002  -0.00001   2.68576
   R76        2.08024   0.00000   0.00000   0.00000   0.00000   2.08024
   R77        2.07817   0.00000   0.00000   0.00000   0.00000   2.07818
    A1        2.00273   0.00000  -0.00001  -0.00003  -0.00004   2.00269
    A2        1.90715   0.00000   0.00004  -0.00002   0.00002   1.90717
    A3        1.91290   0.00000   0.00000   0.00000   0.00000   1.91290
    A4        1.90050  -0.00001  -0.00002   0.00001  -0.00001   1.90049
    A5        1.91378   0.00001   0.00006   0.00000   0.00006   1.91383
    A6        1.81760   0.00001  -0.00007   0.00005  -0.00002   1.81758
    A7        1.81115  -0.00004  -0.00029  -0.00003  -0.00032   1.81084
    A8        1.74619   0.00003   0.00003   0.00009   0.00012   1.74632
    A9        1.93902   0.00001   0.00010   0.00000   0.00010   1.93913
   A10        1.81769   0.00003   0.00018   0.00000   0.00018   1.81787
   A11        2.00916  -0.00001   0.00014  -0.00002   0.00012   2.00929
   A12        2.10257  -0.00002  -0.00020  -0.00004  -0.00024   2.10233
   A13        2.06766  -0.00006  -0.00003  -0.00002  -0.00006   2.06760
   A14        2.04025   0.00000  -0.00002  -0.00006  -0.00008   2.04017
   A15        1.93230   0.00000  -0.00007  -0.00004  -0.00011   1.93219
   A16        2.03780   0.00000   0.00002   0.00002   0.00004   2.03783
   A17        2.04928   0.00000  -0.00002   0.00002   0.00000   2.04929
   A18        2.21311   0.00000   0.00003  -0.00002   0.00001   2.21313
   A19        2.05301   0.00000  -0.00004   0.00000  -0.00004   2.05297
   A20        2.01370   0.00000   0.00000   0.00002   0.00001   2.01371
   A21        2.09960   0.00001   0.00000   0.00004   0.00004   2.09964
   A22        2.05630  -0.00001   0.00006   0.00001   0.00007   2.05637
   A23        2.04711   0.00000   0.00004   0.00004   0.00008   2.04719
   A24        2.06910   0.00000  -0.00002  -0.00001  -0.00003   2.06907
   A25        2.07099   0.00000  -0.00002  -0.00001  -0.00003   2.07096
   A26        2.05286   0.00000  -0.00002   0.00001  -0.00001   2.05284
   A27        1.89918   0.00001  -0.00005   0.00001  -0.00004   1.89914
   A28        1.94755  -0.00002   0.00001   0.00002   0.00003   1.94759
   A29        1.90813   0.00000   0.00004   0.00000   0.00004   1.90816
   A30        1.92514   0.00002   0.00001   0.00000   0.00001   1.92515
   A31        1.87165   0.00000   0.00009  -0.00002   0.00007   1.87172
   A32        1.91055  -0.00001  -0.00009  -0.00002  -0.00010   1.91045
   A33        2.00441   0.00000  -0.00004   0.00001  -0.00003   2.00438
   A34        1.95057   0.00000   0.00001   0.00002   0.00004   1.95061
   A35        1.85648   0.00000   0.00000   0.00001   0.00001   1.85649
   A36        1.90179   0.00000  -0.00002   0.00000  -0.00003   1.90176
   A37        1.86615   0.00000   0.00007  -0.00004   0.00003   1.86618
   A38        1.87801   0.00000  -0.00001   0.00000  -0.00002   1.87799
   A39        2.06593  -0.00005  -0.00003   0.00001  -0.00002   2.06591
   A40        1.89442   0.00001   0.00000   0.00002   0.00003   1.89445
   A41        1.88690   0.00002  -0.00001   0.00001  -0.00001   1.88689
   A42        1.88122   0.00002   0.00007  -0.00001   0.00006   1.88128
   A43        1.84439   0.00001  -0.00003   0.00000  -0.00003   1.84436
   A44        1.88387  -0.00001   0.00000  -0.00003  -0.00003   1.88384
   A45        2.02160  -0.00001  -0.00003   0.00000  -0.00002   2.02157
   A46        1.89176   0.00000   0.00003  -0.00003   0.00000   1.89176
   A47        1.89537   0.00001   0.00001   0.00003   0.00004   1.89541
   A48        1.89308   0.00000  -0.00002   0.00000  -0.00002   1.89306
   A49        1.89185   0.00000   0.00002   0.00001   0.00002   1.89188
   A50        1.86417   0.00000  -0.00002   0.00000  -0.00002   1.86415
   A51        1.95474   0.00001   0.00004   0.00000   0.00004   1.95478
   A52        1.92648   0.00000  -0.00002   0.00002  -0.00001   1.92648
   A53        1.87775  -0.00001  -0.00003  -0.00001  -0.00004   1.87771
   A54        1.92103  -0.00001  -0.00003   0.00000  -0.00004   1.92099
   A55        1.90453   0.00000   0.00001  -0.00001   0.00000   1.90454
   A56        1.87704   0.00000   0.00004   0.00001   0.00004   1.87709
   A57        1.93278   0.00000   0.00000  -0.00001  -0.00001   1.93277
   A58        1.90598   0.00000   0.00002   0.00000   0.00002   1.90599
   A59        1.90557   0.00000   0.00003   0.00000   0.00002   1.90559
   A60        1.92572   0.00000  -0.00001   0.00001  -0.00001   1.92572
   A61        1.89689   0.00000  -0.00002   0.00000  -0.00002   1.89687
   A62        1.89641   0.00000  -0.00001   0.00001   0.00000   1.89641
   A63        2.09601   0.00000   0.00000   0.00000   0.00001   2.09601
   A64        2.10372   0.00000   0.00000   0.00000   0.00000   2.10372
   A65        2.08334   0.00000   0.00000   0.00000   0.00000   2.08333
   A66        1.86231   0.00000  -0.00007  -0.00004  -0.00011   1.86220
   A67        1.91232   0.00000   0.00012   0.00007   0.00019   1.91251
   A68        1.92612   0.00000  -0.00005  -0.00007  -0.00011   1.92600
   A69        1.84303   0.00000  -0.00001  -0.00001  -0.00002   1.84301
   A70        1.96252   0.00000   0.00001   0.00003   0.00003   1.96255
   A71        1.95356   0.00000   0.00000   0.00002   0.00002   1.95358
   A72        2.09629  -0.00001  -0.00002  -0.00001  -0.00003   2.09626
   A73        2.13003   0.00001   0.00003   0.00002   0.00005   2.13007
   A74        2.05380   0.00000   0.00000  -0.00001  -0.00001   2.05380
   A75        1.92924   0.00000   0.00001   0.00000   0.00000   1.92925
   A76        1.92240   0.00000  -0.00001   0.00000  -0.00001   1.92239
   A77        1.93348   0.00000   0.00000   0.00000   0.00000   1.93348
   A78        1.88897   0.00000   0.00001   0.00001   0.00001   1.88898
   A79        1.89602   0.00000  -0.00002   0.00000  -0.00002   1.89600
   A80        1.89265   0.00000   0.00002   0.00000   0.00002   1.89267
   A81        1.93236   0.00000   0.00000   0.00000   0.00000   1.93235
   A82        1.91903   0.00000   0.00000   0.00000   0.00000   1.91902
   A83        1.93177   0.00000   0.00000   0.00000   0.00000   1.93177
   A84        1.89349   0.00000   0.00001   0.00000   0.00000   1.89349
   A85        1.89423   0.00000   0.00000   0.00000   0.00000   1.89423
   A86        1.89198   0.00000   0.00000   0.00000   0.00001   1.89198
   A87        1.84094   0.00000  -0.00003  -0.00002  -0.00006   1.84089
   A88        1.93308   0.00000   0.00004   0.00002   0.00006   1.93314
   A89        1.92011   0.00000  -0.00003  -0.00002  -0.00005   1.92006
   A90        1.94029   0.00000   0.00001   0.00002   0.00003   1.94032
   A91        1.94056   0.00000   0.00000   0.00001   0.00000   1.94057
   A92        1.88916   0.00000   0.00001   0.00000   0.00001   1.88917
   A93        2.08390   0.00000  -0.00002  -0.00003  -0.00005   2.08385
   A94        1.95594   0.00000   0.00002   0.00002   0.00004   1.95598
   A95        2.24248   0.00000   0.00000   0.00001   0.00001   2.24249
   A96        1.89510   0.00000  -0.00006  -0.00003  -0.00009   1.89500
   A97        1.86179   0.00000  -0.00009  -0.00005  -0.00014   1.86165
   A98        1.88155   0.00000   0.00011   0.00007   0.00018   1.88173
   A99        1.94956   0.00000   0.00009   0.00005   0.00014   1.94970
   A100       1.94676   0.00000  -0.00005  -0.00003  -0.00008   1.94669
   A101       1.92553   0.00000  -0.00001   0.00000  -0.00001   1.92552
   A102       1.90340   0.00000  -0.00007  -0.00004  -0.00011   1.90329
   A103       1.85503   0.00000  -0.00008  -0.00005  -0.00013   1.85491
   A104       1.87192   0.00000   0.00012   0.00007   0.00019   1.87211
   A105       1.96214   0.00000   0.00007   0.00005   0.00011   1.96226
   A106       1.95198   0.00000  -0.00005  -0.00004  -0.00009   1.95189
   A107       1.91458   0.00000   0.00001   0.00001   0.00002   1.91461
   A108       2.09885   0.00000   0.00000   0.00000   0.00000   2.09885
   A109       2.09050   0.00000   0.00001  -0.00001   0.00000   2.09050
   A110       2.09384   0.00000  -0.00001   0.00000   0.00000   2.09384
   A111       2.09886   0.00000   0.00000   0.00000   0.00000   2.09886
   A112       2.09403   0.00000   0.00000   0.00000   0.00000   2.09403
   A113       2.09029   0.00000   0.00000   0.00000  -0.00001   2.09029
   A114       2.13035   0.00000   0.00000   0.00000   0.00000   2.13035
   A115       2.07195   0.00000   0.00002   0.00000   0.00001   2.07197
   A116       2.08065   0.00000  -0.00002   0.00000  -0.00001   2.08063
   A117       2.12312   0.00000   0.00000   0.00000   0.00000   2.12312
   A118       2.08894   0.00000  -0.00001   0.00000  -0.00001   2.08893
   A119       2.07109   0.00000   0.00000   0.00000   0.00001   2.07110
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09155   0.00000   0.00000   0.00000   0.00000   2.09156
   A122       2.09487   0.00000   0.00000   0.00000   0.00000   2.09487
   A123       2.09691   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09132   0.00000   0.00001   0.00000   0.00000   2.09132
   A125       2.09495   0.00000   0.00000   0.00000   0.00000   2.09496
   A126       2.09605   0.00000   0.00000   0.00000   0.00000   2.09605
   A127       2.09112   0.00000  -0.00002   0.00002   0.00000   2.09112
   A128       2.09600   0.00000   0.00002  -0.00001   0.00000   2.09601
   A129       2.10216   0.00000   0.00000   0.00000   0.00000   2.10216
   A130       2.08259   0.00000   0.00001   0.00000   0.00001   2.08259
   A131       2.09844   0.00000  -0.00001   0.00000  -0.00001   2.09843
   A132       2.09165   0.00000   0.00000   0.00000   0.00000   2.09165
   A133       2.09550   0.00000   0.00000   0.00000   0.00000   2.09550
   A134       2.09603   0.00000   0.00000   0.00000   0.00000   2.09603
   A135       2.11007   0.00000   0.00001  -0.00001   0.00000   2.11007
   A136       2.11163   0.00000  -0.00001   0.00000  -0.00001   2.11162
   A137       2.06079   0.00000   0.00000   0.00001   0.00001   2.06080
    D1        2.41566   0.00001  -0.00007   0.00001  -0.00007   2.41559
    D2       -0.63330   0.00000   0.00004   0.00002   0.00006  -0.63324
    D3       -1.66769  -0.00001  -0.00008  -0.00004  -0.00011  -1.66780
    D4        1.56654  -0.00001   0.00004  -0.00003   0.00001   1.56655
    D5        0.37297   0.00000  -0.00006  -0.00001  -0.00006   0.37290
    D6       -2.67599   0.00000   0.00006   0.00000   0.00006  -2.67593
    D7       -0.58745   0.00000   0.00016   0.00002   0.00019  -0.58727
    D8        2.46811   0.00000   0.00029   0.00000   0.00029   2.46840
    D9       -2.80053   0.00000   0.00013   0.00006   0.00020  -2.80033
   D10        0.25503   0.00000   0.00026   0.00004   0.00030   0.25533
   D11        1.45125   0.00000   0.00017   0.00002   0.00020   1.45144
   D12       -1.77637   0.00000   0.00029   0.00000   0.00029  -1.77608
   D13        2.12017  -0.00002   0.00050   0.00011   0.00061   2.12078
   D14       -2.28860   0.00001   0.00062   0.00014   0.00076  -2.28784
   D15       -0.04863   0.00001   0.00045   0.00015   0.00060  -0.04803
   D16       -1.57190   0.00002  -0.00004   0.00012   0.00008  -1.57182
   D17        2.89085  -0.00001  -0.00003   0.00003   0.00000   2.89085
   D18        0.55070   0.00000  -0.00003   0.00009   0.00006   0.55076
   D19        0.06760   0.00002  -0.00117  -0.00012  -0.00129   0.06631
   D20        1.93679  -0.00001  -0.00142  -0.00012  -0.00154   1.93525
   D21       -2.05991   0.00000  -0.00121  -0.00018  -0.00139  -2.06129
   D22        1.92144   0.00001   0.00003  -0.00003   0.00000   1.92144
   D23       -2.23351   0.00003   0.00001  -0.00001   0.00001  -2.23350
   D24       -0.11754   0.00001  -0.00007  -0.00001  -0.00008  -0.11761
   D25        2.56923   0.00000   0.00166   0.00087   0.00253   2.57176
   D26       -1.72663   0.00000   0.00168   0.00087   0.00255  -1.72408
   D27        0.43215   0.00000   0.00173   0.00090   0.00263   0.43478
   D28       -0.13762   0.00000  -0.00028  -0.00004  -0.00033  -0.13794
   D29        2.96297   0.00000  -0.00030   0.00001  -0.00029   2.96269
   D30        0.11789   0.00000   0.00160   0.00090   0.00250   0.12039
   D31        2.22144   0.00000   0.00162   0.00091   0.00253   2.22397
   D32       -1.99370   0.00000   0.00163   0.00091   0.00254  -1.99116
   D33       -0.14104   0.00000  -0.00164  -0.00105  -0.00269  -0.14373
   D34       -2.26026   0.00000  -0.00163  -0.00106  -0.00269  -2.26295
   D35        1.97591   0.00000  -0.00167  -0.00108  -0.00275   1.97316
   D36        1.14441  -0.00001   0.00023   0.00009   0.00031   1.14472
   D37       -2.98886  -0.00001   0.00030   0.00010   0.00040  -2.98847
   D38       -0.94964   0.00000   0.00030   0.00008   0.00038  -0.94926
   D39       -2.08802   0.00000   0.00011   0.00007   0.00019  -2.08783
   D40        0.06190   0.00000   0.00019   0.00008   0.00027   0.06217
   D41        2.10112   0.00000   0.00019   0.00007   0.00025   2.10137
   D42       -1.89253   0.00000  -0.00009  -0.00004  -0.00013  -1.89266
   D43        0.23892   0.00000  -0.00011  -0.00006  -0.00017   0.23875
   D44        2.25798   0.00000  -0.00011  -0.00007  -0.00018   2.25781
   D45        1.33113   0.00000   0.00001  -0.00003  -0.00002   1.33111
   D46       -2.82060   0.00000  -0.00001  -0.00005  -0.00006  -2.82066
   D47       -0.80154   0.00000  -0.00001  -0.00006  -0.00007  -0.80161
   D48       -1.38994  -0.00001  -0.00033  -0.00009  -0.00042  -1.39036
   D49        2.71545  -0.00001  -0.00028  -0.00012  -0.00039   2.71506
   D50        0.67049  -0.00001  -0.00027  -0.00013  -0.00040   0.67009
   D51        1.32108   0.00000  -0.00006   0.00015   0.00009   1.32117
   D52       -0.85671   0.00000   0.00000   0.00012   0.00012  -0.85660
   D53       -2.90167   0.00000   0.00001   0.00010   0.00011  -2.90156
   D54        2.92716   0.00001   0.00021   0.00025   0.00046   2.92762
   D55       -0.26007   0.00001   0.00020   0.00031   0.00051  -0.25956
   D56        0.21395   0.00000  -0.00007   0.00002  -0.00005   0.21390
   D57       -2.97329   0.00000  -0.00008   0.00008   0.00000  -2.97329
   D58        2.94167   0.00000  -0.00008  -0.00002  -0.00010   2.94156
   D59       -0.24089   0.00000  -0.00010   0.00000  -0.00010  -0.24099
   D60        0.25373   0.00000   0.00008  -0.00001   0.00007   0.25380
   D61       -2.92882   0.00000   0.00006   0.00001   0.00007  -2.92875
   D62        0.99696   0.00000  -0.00009  -0.00007  -0.00016   0.99680
   D63       -3.08305   0.00000  -0.00013  -0.00003  -0.00016  -3.08321
   D64       -1.05801   0.00000  -0.00012  -0.00006  -0.00018  -1.05819
   D65       -1.14483   0.00000  -0.00008  -0.00010  -0.00018  -1.14502
   D66        1.05834   0.00000  -0.00011  -0.00006  -0.00018   1.05816
   D67        3.08338   0.00000  -0.00011  -0.00009  -0.00020   3.08318
   D68        3.05910   0.00000  -0.00003  -0.00008  -0.00010   3.05900
   D69       -1.02091   0.00000  -0.00006  -0.00004  -0.00010  -1.02101
   D70        1.00413   0.00000  -0.00006  -0.00006  -0.00012   1.00401
   D71        0.89709  -0.00002  -0.00033  -0.00014  -0.00047   0.89662
   D72       -1.25940  -0.00001  -0.00037  -0.00017  -0.00054  -1.25994
   D73        3.01296  -0.00002  -0.00039  -0.00013  -0.00052   3.01245
   D74        3.01028   0.00000  -0.00038  -0.00011  -0.00049   3.00979
   D75        0.85379   0.00000  -0.00042  -0.00014  -0.00056   0.85323
   D76       -1.15703   0.00000  -0.00044  -0.00010  -0.00054  -1.15757
   D77       -1.21747   0.00000  -0.00032  -0.00014  -0.00046  -1.21794
   D78        2.90922   0.00001  -0.00036  -0.00017  -0.00053   2.90869
   D79        0.89840   0.00000  -0.00038  -0.00013  -0.00051   0.89788
   D80       -1.22170   0.00000   0.00026   0.00000   0.00026  -1.22144
   D81        0.92530   0.00000   0.00023   0.00001   0.00024   0.92554
   D82        2.96862   0.00000   0.00024   0.00002   0.00026   2.96888
   D83        2.82766   0.00000   0.00032  -0.00003   0.00029   2.82795
   D84       -1.30853   0.00000   0.00029  -0.00002   0.00027  -1.30826
   D85        0.73479   0.00000   0.00031  -0.00001   0.00029   0.73508
   D86        0.81024   0.00000   0.00026   0.00003   0.00028   0.81052
   D87        2.95724   0.00000   0.00023   0.00003   0.00026   2.95750
   D88       -1.28263   0.00000   0.00024   0.00004   0.00029  -1.28235
   D89        1.46815   0.00000   0.00020  -0.00006   0.00014   1.46829
   D90       -2.69105   0.00000   0.00020  -0.00006   0.00014  -2.69091
   D91       -0.61980   0.00000   0.00021  -0.00005   0.00016  -0.61964
   D92       -0.66260   0.00000   0.00019  -0.00002   0.00017  -0.66243
   D93        1.46138   0.00000   0.00019  -0.00002   0.00017   1.46155
   D94       -2.75055   0.00000   0.00020  -0.00001   0.00019  -2.75036
   D95       -2.68049   0.00000   0.00022  -0.00002   0.00019  -2.68030
   D96       -0.55651   0.00000   0.00021  -0.00002   0.00019  -0.55632
   D97        1.51474   0.00000   0.00022  -0.00001   0.00021   1.51495
   D98       -1.22241   0.00000   0.00001  -0.00010  -0.00010  -1.22251
   D99        1.93579   0.00000   0.00002  -0.00012  -0.00010   1.93569
   D100       2.91070   0.00000   0.00003  -0.00012  -0.00009   2.91061
   D101      -0.21429   0.00000   0.00004  -0.00014  -0.00009  -0.21438
   D102       0.85473   0.00000   0.00000  -0.00012  -0.00012   0.85461
   D103      -2.27025   0.00000   0.00001  -0.00014  -0.00013  -2.27038
   D104      -0.98954   0.00000   0.00024   0.00007   0.00031  -0.98923
   D105      -3.07617   0.00000   0.00024   0.00006   0.00030  -3.07587
   D106       1.11309   0.00000   0.00023   0.00006   0.00029   1.11338
   D107      -3.10187   0.00000   0.00023   0.00007   0.00030  -3.10157
   D108       1.09468   0.00000   0.00023   0.00006   0.00029   1.09497
   D109      -0.99925   0.00000   0.00022   0.00006   0.00028  -0.99897
   D110       1.10362   0.00000   0.00026   0.00005   0.00032   1.10393
   D111      -0.98302   0.00000   0.00026   0.00005   0.00031  -0.98271
   D112      -3.07694   0.00000   0.00025   0.00005   0.00030  -3.07665
   D113       1.10127   0.00000   0.00003   0.00004   0.00008   1.10135
   D114      -3.08985   0.00000   0.00004   0.00004   0.00008  -3.08977
   D115      -1.00003   0.00000   0.00004   0.00004   0.00008  -0.99995
   D116      -3.05367   0.00000   0.00003   0.00004   0.00007  -3.05360
   D117      -0.96161   0.00000   0.00004   0.00004   0.00007  -0.96153
   D118       1.12821   0.00000   0.00004   0.00004   0.00008   1.12829
   D119      -0.97568   0.00000   0.00000   0.00005   0.00004  -0.97564
   D120       1.11638   0.00000   0.00000   0.00004   0.00005   1.11643
   D121      -3.07699   0.00000   0.00000   0.00004   0.00005  -3.07694
   D122      -3.12813   0.00000   0.00001  -0.00002  -0.00001  -3.12814
   D123       0.01469   0.00000   0.00001  -0.00002  -0.00001   0.01468
   D124      -0.00295   0.00000   0.00000   0.00000  -0.00001  -0.00296
   D125       3.13986   0.00000  -0.00001   0.00000  -0.00001   3.13986
   D126       3.12712   0.00000  -0.00001   0.00002   0.00001   3.12713
   D127      -0.01608   0.00000   0.00000   0.00002   0.00002  -0.01606
   D128       0.00202   0.00000   0.00000   0.00000   0.00001   0.00202
   D129      -3.14118   0.00000   0.00001   0.00001   0.00002  -3.14116
   D130       2.00028   0.00000   0.00006  -0.00017  -0.00011   2.00017
   D131      -0.10071   0.00000   0.00005  -0.00020  -0.00015  -0.10086
   D132      -2.18855   0.00000   0.00003  -0.00019  -0.00016  -2.18871
   D133      -0.03371   0.00000  -0.00004  -0.00022  -0.00027  -0.03398
   D134      -2.13470   0.00000  -0.00006  -0.00025  -0.00031  -2.13501
   D135       2.06065   0.00000  -0.00008  -0.00024  -0.00032   2.06033
   D136      -2.16885   0.00000  -0.00004  -0.00027  -0.00030  -2.16916
   D137       2.01334   0.00000  -0.00005  -0.00029  -0.00034   2.01300
   D138      -0.07450   0.00000  -0.00007  -0.00029  -0.00035  -0.07485
   D139      -2.04752   0.00000  -0.00089  -0.00037  -0.00126  -2.04878
   D140       2.18737   0.00000  -0.00080  -0.00031  -0.00111   2.18626
   D141       0.02337   0.00000  -0.00082  -0.00032  -0.00114   0.02223
   D142      -0.04779   0.00000  -0.00092  -0.00039  -0.00130  -0.04910
   D143      -2.09609   0.00000  -0.00083  -0.00033  -0.00116  -2.09724
   D144       2.02310   0.00000  -0.00084  -0.00034  -0.00119   2.02192
   D145       2.09309   0.00000  -0.00092  -0.00034  -0.00126   2.09182
   D146       0.04479   0.00000  -0.00083  -0.00029  -0.00111   0.04368
   D147      -2.11920   0.00000  -0.00085  -0.00030  -0.00114  -2.12035
   D148       3.07127   0.00000   0.00010  -0.00002   0.00008   3.07136
   D149      -0.04670   0.00000   0.00011  -0.00002   0.00010  -0.04660
   D150       0.01202   0.00000  -0.00002   0.00000  -0.00002   0.01200
   D151      -3.10595   0.00000   0.00000   0.00000   0.00000  -3.10595
   D152      -3.06934   0.00000  -0.00012   0.00004  -0.00008  -3.06942
   D153       0.06297   0.00000  -0.00008   0.00003  -0.00005   0.06293
   D154      -0.01178   0.00000   0.00000   0.00001   0.00002  -0.01176
   D155       3.12054   0.00000   0.00004   0.00001   0.00005   3.12059
   D156       0.10478   0.00000   0.00099   0.00077   0.00175   0.10653
   D157       2.15750   0.00000   0.00089   0.00070   0.00159   2.15909
   D158      -1.96268   0.00000   0.00092   0.00073   0.00164  -1.96104
   D159       2.20102   0.00000   0.00102   0.00079   0.00181   2.20283
   D160      -2.02944   0.00000   0.00092   0.00073   0.00165  -2.02779
   D161       0.13356   0.00000   0.00095   0.00075   0.00170   0.13527
   D162      -1.97605   0.00000   0.00104   0.00081   0.00184  -1.97421
   D163       0.07667   0.00000   0.00094   0.00074   0.00168   0.07836
   D164       2.23967   0.00000   0.00097   0.00077   0.00173   2.24141
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13808   0.00000   0.00000   0.00000   0.00000  -3.13807
   D167      -3.14094   0.00000   0.00001   0.00000   0.00000  -3.14094
   D168       0.00229   0.00000   0.00000   0.00000   0.00000   0.00229
   D169       0.00000   0.00000   0.00000   0.00000   0.00000  -0.00001
   D170       3.13973   0.00000  -0.00001   0.00000  -0.00001   3.13972
   D171      -3.13999   0.00000  -0.00001   0.00000  -0.00002  -3.14001
   D172      -0.00026   0.00000  -0.00001   0.00000  -0.00002  -0.00028
   D173      -0.00158   0.00000   0.00002  -0.00001   0.00001  -0.00157
   D174      -3.13739   0.00000   0.00000   0.00000   0.00000  -3.13738
   D175       3.11628   0.00000   0.00000  -0.00001  -0.00001   3.11627
   D176      -0.01953   0.00000  -0.00001   0.00000  -0.00001  -0.01954
   D177       0.00115   0.00000   0.00001  -0.00002  -0.00001   0.00114
   D178      -3.14076   0.00000   0.00005  -0.00003   0.00002  -3.14074
   D179      -3.13125   0.00000  -0.00003  -0.00002  -0.00004  -3.13130
   D180       0.01002   0.00000   0.00001  -0.00003  -0.00001   0.01001
   D181       0.00016   0.00000   0.00000   0.00000   0.00000   0.00016
   D182      -3.14033   0.00000   0.00000   0.00000   0.00000  -3.14033
   D183       3.14011   0.00000   0.00000   0.00000   0.00000   3.14011
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00110   0.00000   0.00000   0.00000   0.00000  -0.00110
   D186       3.13939   0.00000   0.00001   0.00000   0.00000   3.13940
   D187      -3.14083   0.00000   0.00001   0.00000   0.00000  -3.14082
   D188      -0.00033   0.00000   0.00001   0.00000   0.00001  -0.00033
   D189       3.09259   0.00000  -0.00003   0.00002   0.00000   3.09259
   D190      -0.00921   0.00000   0.00000   0.00000   0.00000  -0.00921
   D191      -0.05480   0.00000  -0.00001   0.00001   0.00000  -0.05480
   D192       3.12659   0.00000   0.00001  -0.00001   0.00000   3.12659
   D193      -3.09234   0.00000   0.00001  -0.00001   0.00000  -3.09233
   D194       0.00942   0.00000  -0.00001   0.00002   0.00000   0.00942
   D195       0.04958   0.00000  -0.00003   0.00000  -0.00003   0.04955
   D196      -3.13185   0.00000  -0.00005   0.00002  -0.00003  -3.13188
         Item               Value     Threshold  Converged?
 Maximum Force            0.000062     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.013262     0.001800     NO 
 RMS     Displacement     0.001806     0.001200     NO 
 Predicted change in Energy=-5.800029D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.286063   -1.774250   -0.559128
      2         15           0       -0.415255   -1.250222    2.560768
      3          8           0        0.129531   -0.992189    1.054915
      4          8           0        3.804283   -0.373830   -0.523690
      5          8           0        7.188348   -0.346344   -0.657558
      6          8           0       -4.070913   -2.494016   -1.486277
      7          8           0       -3.231223   -2.341383    0.737710
      8          8           0       -0.905640   -2.751863    2.530652
      9          8           0        0.954395   -1.307008    3.343458
     10          8           0        2.897225    0.071636    1.507459
     11          8           0       -1.434243   -0.273612    2.924777
     12          7           0       -1.753835   -1.628355   -1.142137
     13          7           0        1.840408    0.800277   -0.476540
     14          7           0       -5.422302    3.687217   -0.251678
     15          6           0       -0.452210    0.040266    0.300008
     16          6           0        0.591763    1.194285    0.134519
     17          6           0       -0.920879   -0.462597   -1.086214
     18          6           0       -1.209125   -2.745104   -1.885329
     19          6           0       -0.069475    2.363011   -0.619970
     20          6           0       -0.110499   -3.552258   -1.172785
     21          6           0        0.683894    3.634375   -0.448609
     22          6           0        4.978838   -0.861172    0.148031
     23          6           0       -3.833736   -0.209661   -0.461790
     24          6           0       -0.718288   -4.592033   -0.256723
     25          6           0        0.772166   -4.215626   -2.209559
     26          6           0        5.490634   -2.052688   -0.668685
     27          6           0        2.809090    0.164246    0.269039
     28          6           0        6.089756    0.197056    0.075263
     29          6           0        6.844050   -1.618467   -1.216783
     30          6           0        0.693993    4.282875    0.792860
     31          6           0        1.371097    4.204113   -1.525879
     32          6           0       -4.361326    0.424762   -1.599727
     33          6           0       -3.884987    0.488270    0.757700
     34          6           0        1.385189    5.482019    0.952903
     35          6           0        2.061079    5.404873   -1.363148
     36          6           0       -4.902251    1.693823   -1.546591
     37          6           0       -4.420377    1.760177    0.843669
     38          6           0        2.069916    6.045035   -0.124525
     39          6           0       -4.940431    2.402300   -0.312688
     40          1           0       -1.336989    0.466264    0.866120
     41          1           0        0.847719    1.560337    1.177772
     42          1           0       -0.003042   -0.647376   -1.713882
     43          1           0       -1.491247    0.400123   -1.547878
     44          1           0       -2.056560   -3.446901   -2.146986
     45          1           0       -0.791570   -2.358986   -2.861373
     46          1           0       -0.168297    2.117933   -1.711087
     47          1           0       -1.106714    2.490960   -0.206028
     48          1           0        0.522039   -2.852226   -0.555202
     49          1           0        1.848734    0.648835   -1.459493
     50          1           0        4.735234   -1.140499    1.206154
     51          1           0       -1.403362   -4.109814    0.484200
     52          1           0        0.085173   -5.125502    0.306068
     53          1           0       -1.299171   -5.345135   -0.842355
     54          1           0        1.295269   -3.449750   -2.831244
     55          1           0        1.541862   -4.848741   -1.705851
     56          1           0        0.166393   -4.867271   -2.884575
     57          1           0        4.780446   -2.300387   -1.496099
     58          1           0        5.590218   -2.951289   -0.012606
     59          1           0        6.479784    0.458647    1.091673
     60          1           0        5.744615    1.119605   -0.458361
     61          1           0        7.667260   -2.321272   -0.928642
     62          1           0        6.823276   -1.497459   -2.330606
     63          1           0        0.154224    3.841475    1.644564
     64          1           0        1.369511    3.703619   -2.505437
     65          1           0       -4.361025   -0.121871   -2.560789
     66          1           0       -3.495892    0.010417    1.681751
     67          1           0        1.391303    5.983783    1.931839
     68          1           0        2.600426    5.845576   -2.214450
     69          1           0       -5.308582    2.153717   -2.459378
     70          1           0       -4.440449    2.271936    1.818091
     71          1           0        2.616068    6.990941    0.003429
     72          1           0       -1.824833   -2.903241    2.284192
     73          1           0        1.757261   -1.134984    2.843622
     74          1           0       -5.594902    4.086234    0.638179
     75          1           0       -5.939612    4.037255   -1.019788
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991622      0.0669832      0.0491905
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2744.0824724003 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692685480485     A.U. after   10 cycles
             Convg  =    0.5949D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000009568   -0.000022559   -0.000010021
      2       15          -0.000032708    0.000007923   -0.000015605
      3        8           0.000004034    0.000011619   -0.000001532
      4        8           0.000005224   -0.000011460    0.000004206
      5        8          -0.000004151    0.000007506    0.000006446
      6        8           0.000003366    0.000003390   -0.000007353
      7        8          -0.000004187    0.000021253    0.000014306
      8        8           0.000015978   -0.000006758    0.000011797
      9        8           0.000007807    0.000000665   -0.000002627
     10        8           0.000001114    0.000005909    0.000002088
     11        8           0.000007685   -0.000002258    0.000010932
     12        7           0.000008210    0.000014787    0.000000358
     13        7           0.000002313    0.000029943    0.000000383
     14        7          -0.000001272   -0.000013457    0.000000334
     15        6          -0.000010474    0.000015124    0.000009832
     16        6          -0.000015686   -0.000017307   -0.000009574
     17        6           0.000017714   -0.000006532   -0.000004157
     18        6          -0.000005393   -0.000005137    0.000002641
     19        6          -0.000006391    0.000001007   -0.000001554
     20        6          -0.000001632    0.000000036   -0.000000029
     21        6           0.000003995    0.000001594    0.000001515
     22        6          -0.000005388    0.000009139    0.000008143
     23        6          -0.000007887   -0.000002610    0.000013667
     24        6          -0.000005272    0.000001706    0.000002309
     25        6          -0.000002496    0.000001448   -0.000004047
     26        6          -0.000002580   -0.000008888   -0.000002849
     27        6          -0.000009561   -0.000017690   -0.000017570
     28        6           0.000007546   -0.000003886   -0.000004426
     29        6           0.000001403   -0.000000208    0.000001211
     30        6          -0.000003245   -0.000004371   -0.000000403
     31        6          -0.000001932    0.000000662   -0.000000684
     32        6           0.000006921   -0.000003886   -0.000003296
     33        6           0.000003890    0.000000074   -0.000007120
     34        6           0.000001531    0.000001644    0.000001366
     35        6          -0.000001451   -0.000001301   -0.000000199
     36        6           0.000002375    0.000009924   -0.000010784
     37        6           0.000002244   -0.000006140   -0.000002883
     38        6          -0.000001072   -0.000001319   -0.000001236
     39        6          -0.000004844    0.000009739    0.000010171
     40        1          -0.000004469    0.000000988   -0.000000792
     41        1           0.000004827    0.000002757    0.000000220
     42        1           0.000004245   -0.000002517   -0.000000276
     43        1           0.000001579    0.000000187   -0.000004406
     44        1           0.000001653   -0.000001860   -0.000000291
     45        1           0.000001626    0.000002388   -0.000001839
     46        1           0.000001351   -0.000000874   -0.000004475
     47        1           0.000002668    0.000000899    0.000005560
     48        1          -0.000000295   -0.000000368   -0.000001348
     49        1          -0.000000118   -0.000007705    0.000006353
     50        1           0.000002654   -0.000003439   -0.000002813
     51        1           0.000001776   -0.000001298    0.000002336
     52        1           0.000000525   -0.000000876   -0.000000224
     53        1           0.000002382    0.000001886    0.000000264
     54        1          -0.000000550   -0.000000354    0.000001180
     55        1           0.000000993   -0.000000481    0.000000300
     56        1           0.000000842   -0.000001218    0.000000165
     57        1           0.000001059    0.000004195    0.000001114
     58        1           0.000001427    0.000003228    0.000000881
     59        1          -0.000001647   -0.000002405    0.000000098
     60        1           0.000000622   -0.000000128    0.000000689
     61        1          -0.000000739   -0.000001150   -0.000002689
     62        1           0.000002478   -0.000000781   -0.000001091
     63        1           0.000001255    0.000000073    0.000001076
     64        1           0.000000183   -0.000001333   -0.000001521
     65        1          -0.000000544    0.000000535   -0.000000110
     66        1          -0.000002107    0.000001853    0.000004291
     67        1          -0.000000827   -0.000000781    0.000000098
     68        1           0.000000398    0.000000398   -0.000000691
     69        1          -0.000000239   -0.000002023    0.000000310
     70        1           0.000000747    0.000001500    0.000001519
     71        1          -0.000000002    0.000000159    0.000000706
     72        1           0.000001345   -0.000002849   -0.000012322
     73        1           0.000005562   -0.000005955    0.000012103
     74        1           0.000001438   -0.000000770    0.000001881
     75        1           0.000001744   -0.000001207   -0.000000012
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000032708 RMS     0.000006619

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000054803 RMS     0.000006425
 Search for a local minimum.
 Step number  57 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
                                                     55   56   57
 DE= -9.49D-08 DEPred=-5.80D-08 R= 1.64D+00
 Trust test= 1.64D+00 RLast= 1.07D-02 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00030   0.00097   0.00138   0.00236   0.00285
     Eigenvalues ---    0.00293   0.00357   0.00390   0.00415   0.00518
     Eigenvalues ---    0.00668   0.00846   0.00900   0.01022   0.01215
     Eigenvalues ---    0.01313   0.01357   0.01553   0.01559   0.01688
     Eigenvalues ---    0.01926   0.01956   0.01989   0.02069   0.02150
     Eigenvalues ---    0.02154   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02161
     Eigenvalues ---    0.02162   0.02178   0.02201   0.02241   0.02396
     Eigenvalues ---    0.02677   0.02965   0.03433   0.03659   0.04006
     Eigenvalues ---    0.04169   0.04270   0.04599   0.04730   0.04820
     Eigenvalues ---    0.04886   0.05064   0.05101   0.05175   0.05351
     Eigenvalues ---    0.05425   0.05476   0.05584   0.05609   0.05622
     Eigenvalues ---    0.05666   0.05679   0.05728   0.05764   0.05883
     Eigenvalues ---    0.05971   0.06354   0.06562   0.06632   0.06696
     Eigenvalues ---    0.07268   0.07413   0.08505   0.08629   0.09361
     Eigenvalues ---    0.10128   0.10376   0.10602   0.10874   0.11231
     Eigenvalues ---    0.11520   0.11601   0.11668   0.11949   0.12767
     Eigenvalues ---    0.13283   0.13451   0.13673   0.13955   0.15125
     Eigenvalues ---    0.15465   0.15651   0.15940   0.15952   0.15975
     Eigenvalues ---    0.15994   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16003   0.16006   0.16016   0.16025   0.16026
     Eigenvalues ---    0.16055   0.16074   0.16128   0.16167   0.16252
     Eigenvalues ---    0.16421   0.16729   0.17572   0.18085   0.18226
     Eigenvalues ---    0.19550   0.20633   0.20893   0.21262   0.21957
     Eigenvalues ---    0.21999   0.22002   0.22018   0.22274   0.22687
     Eigenvalues ---    0.22922   0.23397   0.23574   0.23835   0.24567
     Eigenvalues ---    0.24654   0.24969   0.25032   0.25081   0.25811
     Eigenvalues ---    0.26476   0.27459   0.29028   0.29226   0.29831
     Eigenvalues ---    0.30367   0.30926   0.31076   0.32365   0.32443
     Eigenvalues ---    0.32914   0.33521   0.33793   0.33907   0.33984
     Eigenvalues ---    0.34075   0.34085   0.34142   0.34164   0.34211
     Eigenvalues ---    0.34219   0.34225   0.34238   0.34274   0.34324
     Eigenvalues ---    0.34357   0.34374   0.34407   0.34476   0.34547
     Eigenvalues ---    0.34719   0.34821   0.35026   0.35113   0.35161
     Eigenvalues ---    0.35181   0.35196   0.35235   0.35257   0.35271
     Eigenvalues ---    0.35278   0.35454   0.35806   0.36231   0.36555
     Eigenvalues ---    0.39026   0.39267   0.39750   0.42064   0.42103
     Eigenvalues ---    0.42380   0.42896   0.43821   0.44162   0.45511
     Eigenvalues ---    0.45752   0.45798   0.46142   0.46264   0.46379
     Eigenvalues ---    0.46420   0.46494   0.46535   0.46759   0.46910
     Eigenvalues ---    0.47234   0.48089   0.49262   0.50094   0.50895
     Eigenvalues ---    0.51109   0.52924   0.56096   0.59478   0.61843
     Eigenvalues ---    0.66418   0.74755   0.75558   0.81844   0.88183
     Eigenvalues ---    0.93762   0.95931   1.09167   1.892181000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    57   56   55   54   53
 RFO step:  Lambda=-2.18885812D-08.
 DIIS coeffs:      1.59166     -0.38644     -0.62966      0.43997     -0.01552
 Iteration  1 RMS(Cart)=  0.00135625 RMS(Int)=  0.00000050
 Iteration  2 RMS(Cart)=  0.00000083 RMS(Int)=  0.00000012
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66824   0.00001  -0.00001   0.00000  -0.00001   2.66823
    R2        2.67677   0.00002  -0.00001   0.00002   0.00001   2.67678
    R3        3.11025   0.00000   0.00001  -0.00002  -0.00001   3.11025
    R4        3.13795   0.00001   0.00000   0.00000   0.00000   3.13794
    R5        3.06518   0.00000   0.00003   0.00000   0.00003   3.06521
    R6        2.98571   0.00000  -0.00001   0.00000  -0.00001   2.98570
    R7        2.98300  -0.00001  -0.00001  -0.00001  -0.00001   2.98298
    R8        2.75447   0.00001   0.00000   0.00000   0.00001   2.75448
    R9        2.65523   0.00000   0.00000   0.00000  -0.00001   2.65522
   R10        2.71772   0.00000   0.00002   0.00000   0.00002   2.71774
   R11        2.61053  -0.00001  -0.00001   0.00000   0.00000   2.61052
   R12        2.69855   0.00000   0.00001  -0.00001   0.00001   2.69856
   R13        2.70539   0.00000   0.00000  -0.00001   0.00000   2.70539
   R14        1.82099   0.00000   0.00000   0.00000   0.00000   1.82098
   R15        1.81652  -0.00001  -0.00001  -0.00001  -0.00002   1.81650
   R16        2.35271   0.00000   0.00002   0.00000   0.00002   2.35273
   R17        2.70959   0.00000   0.00000  -0.00003  -0.00003   2.70956
   R18        2.73598   0.00000   0.00000   0.00001   0.00001   2.73598
   R19        2.73048   0.00000  -0.00001  -0.00002  -0.00003   2.73045
   R20        2.60396  -0.00001  -0.00002  -0.00003  -0.00006   2.60391
   R21        1.87949  -0.00001  -0.00004  -0.00001  -0.00004   1.87945
   R22        2.59583   0.00002   0.00001   0.00003   0.00004   2.59587
   R23        1.87155   0.00000   0.00000   0.00000   0.00001   1.87155
   R24        1.87086   0.00000   0.00000   0.00000   0.00001   1.87086
   R25        2.95730   0.00002   0.00002   0.00002   0.00003   2.95733
   R26        2.92397   0.00001   0.00001   0.00001   0.00002   2.92400
   R27        2.14198   0.00000   0.00000   0.00000   0.00000   2.14198
   R28        2.91067   0.00000  -0.00001   0.00000  -0.00001   2.91066
   R29        2.14456   0.00000  -0.00001   0.00000   0.00000   2.14455
   R30        2.13006   0.00000  -0.00003   0.00001  -0.00002   2.13004
   R31        2.14027   0.00000   0.00002  -0.00001   0.00001   2.14028
   R32        2.90686   0.00000   0.00000   0.00000   0.00000   2.90686
   R33        2.13725   0.00000  -0.00001   0.00000   0.00000   2.13725
   R34        2.13472   0.00000   0.00000   0.00000   0.00000   2.13473
   R35        2.81137   0.00000  -0.00002   0.00003   0.00001   2.81138
   R36        2.12152   0.00000   0.00001   0.00000   0.00001   2.12153
   R37        2.12423   0.00001   0.00000   0.00001   0.00001   2.12423
   R38        2.85949   0.00000  -0.00002   0.00004   0.00002   2.85951
   R39        2.86221   0.00000   0.00000   0.00001   0.00001   2.86221
   R40        2.13092   0.00000   0.00000   0.00000   0.00000   2.13092
   R41        2.64690   0.00000  -0.00001   0.00001   0.00001   2.64690
   R42        2.64383   0.00000   0.00000   0.00001   0.00001   2.64384
   R43        2.89608   0.00000   0.00001  -0.00001   0.00000   2.89608
   R44        2.90261   0.00000   0.00001  -0.00001   0.00000   2.90261
   R45        2.11868   0.00000  -0.00001   0.00000  -0.00001   2.11867
   R46        2.65622   0.00001   0.00001   0.00000   0.00001   2.65623
   R47        2.65699   0.00000  -0.00001   0.00000  -0.00001   2.65698
   R48        2.11348   0.00000  -0.00001   0.00001   0.00000   2.11348
   R49        2.11013   0.00000   0.00000   0.00000   0.00000   2.11013
   R50        2.11071   0.00000   0.00000   0.00000   0.00001   2.11071
   R51        2.10998   0.00000   0.00000   0.00000   0.00000   2.10998
   R52        2.11023   0.00000  -0.00001   0.00000   0.00000   2.11023
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87878   0.00000   0.00001  -0.00001   0.00000   2.87878
   R55        2.11306   0.00000  -0.00001   0.00000  -0.00001   2.11305
   R56        2.11095   0.00000   0.00001   0.00000   0.00001   2.11096
   R57        2.11585   0.00000   0.00000  -0.00001  -0.00001   2.11584
   R58        2.11698   0.00000   0.00000   0.00000   0.00000   2.11697
   R59        2.11669   0.00000  -0.00001  -0.00001  -0.00002   2.11667
   R60        2.11757   0.00000   0.00001   0.00000   0.00001   2.11757
   R61        2.63298   0.00000   0.00000   0.00000   0.00000   2.63298
   R62        2.08006   0.00000  -0.00001   0.00000   0.00000   2.08006
   R63        2.63505   0.00000   0.00000   0.00001   0.00000   2.63506
   R64        2.07873   0.00000   0.00000   0.00000   0.00000   2.07873
   R65        2.60888   0.00000   0.00000  -0.00001  -0.00001   2.60887
   R66        2.08936   0.00000   0.00000   0.00000   0.00000   2.08936
   R67        2.61287   0.00001   0.00000   0.00000   0.00001   2.61288
   R68        2.09888   0.00000   0.00000   0.00000   0.00000   2.09888
   R69        2.63662   0.00000   0.00000   0.00000   0.00000   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63484   0.00000   0.00000   0.00000   0.00000   2.63485
   R72        2.07855   0.00000   0.00000   0.00000   0.00000   2.07855
   R73        2.68973   0.00001  -0.00001   0.00002   0.00001   2.68975
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68576   0.00000  -0.00001   0.00001   0.00000   2.68576
   R76        2.08024   0.00000   0.00000   0.00000   0.00000   2.08024
   R77        2.07818   0.00000   0.00000   0.00000   0.00000   2.07818
    A1        2.00269   0.00000  -0.00003   0.00001  -0.00002   2.00267
    A2        1.90717  -0.00001   0.00002  -0.00001   0.00000   1.90717
    A3        1.91290   0.00000   0.00000   0.00000   0.00000   1.91290
    A4        1.90049  -0.00001  -0.00001  -0.00001  -0.00002   1.90047
    A5        1.91383   0.00000   0.00004   0.00000   0.00004   1.91387
    A6        1.81758   0.00002  -0.00001   0.00000   0.00000   1.81758
    A7        1.81084  -0.00002  -0.00020   0.00000  -0.00020   1.81063
    A8        1.74632   0.00003   0.00012   0.00005   0.00017   1.74648
    A9        1.93913   0.00000   0.00006  -0.00001   0.00005   1.93917
   A10        1.81787   0.00002   0.00016  -0.00002   0.00015   1.81802
   A11        2.00929  -0.00001   0.00004   0.00002   0.00006   2.00935
   A12        2.10233  -0.00001  -0.00018  -0.00003  -0.00021   2.10211
   A13        2.06760  -0.00005  -0.00006   0.00001  -0.00005   2.06756
   A14        2.04017  -0.00002  -0.00002  -0.00004  -0.00005   2.04011
   A15        1.93219   0.00000  -0.00004  -0.00003  -0.00007   1.93211
   A16        2.03783   0.00000   0.00003  -0.00001   0.00002   2.03785
   A17        2.04929   0.00000   0.00001   0.00000   0.00002   2.04930
   A18        2.21313   0.00001   0.00000  -0.00002  -0.00002   2.21310
   A19        2.05297   0.00000  -0.00001   0.00002   0.00001   2.05298
   A20        2.01371  -0.00001   0.00000   0.00000   0.00000   2.01371
   A21        2.09964   0.00001   0.00002   0.00005   0.00008   2.09972
   A22        2.05637  -0.00001   0.00006   0.00005   0.00010   2.05647
   A23        2.04719   0.00000   0.00007   0.00007   0.00014   2.04733
   A24        2.06907   0.00000  -0.00003   0.00002  -0.00002   2.06905
   A25        2.07096   0.00000  -0.00003   0.00002  -0.00002   2.07094
   A26        2.05284   0.00000  -0.00003   0.00000  -0.00003   2.05282
   A27        1.89914   0.00002  -0.00001   0.00004   0.00002   1.89916
   A28        1.94759  -0.00001   0.00005   0.00000   0.00005   1.94763
   A29        1.90816  -0.00001   0.00003  -0.00003   0.00000   1.90816
   A30        1.92515   0.00001   0.00000   0.00000   0.00000   1.92514
   A31        1.87172   0.00000   0.00004  -0.00002   0.00003   1.87174
   A32        1.91045   0.00000  -0.00011   0.00001  -0.00009   1.91035
   A33        2.00438   0.00001  -0.00002   0.00000  -0.00003   2.00435
   A34        1.95061  -0.00001   0.00002  -0.00001   0.00001   1.95062
   A35        1.85649   0.00000   0.00001   0.00002   0.00004   1.85653
   A36        1.90176   0.00000  -0.00002   0.00000  -0.00002   1.90174
   A37        1.86618   0.00000   0.00002  -0.00001   0.00000   1.86618
   A38        1.87799   0.00000  -0.00001   0.00000   0.00000   1.87799
   A39        2.06591  -0.00003  -0.00003   0.00002  -0.00001   2.06590
   A40        1.89445   0.00000   0.00002  -0.00002   0.00000   1.89445
   A41        1.88689   0.00001   0.00001  -0.00001  -0.00001   1.88688
   A42        1.88128   0.00001   0.00005   0.00001   0.00005   1.88133
   A43        1.84436   0.00001  -0.00002   0.00001   0.00000   1.84436
   A44        1.88384  -0.00001  -0.00003  -0.00001  -0.00004   1.88381
   A45        2.02157   0.00000  -0.00001   0.00001   0.00000   2.02158
   A46        1.89176   0.00000   0.00001   0.00000   0.00001   1.89177
   A47        1.89541   0.00000   0.00001   0.00000   0.00001   1.89542
   A48        1.89306   0.00000   0.00001  -0.00001   0.00000   1.89306
   A49        1.89188   0.00000   0.00001  -0.00001   0.00000   1.89187
   A50        1.86415   0.00000  -0.00003   0.00000  -0.00002   1.86412
   A51        1.95478   0.00000   0.00004  -0.00001   0.00003   1.95482
   A52        1.92648   0.00000  -0.00001  -0.00001  -0.00002   1.92646
   A53        1.87771   0.00000  -0.00004   0.00000  -0.00004   1.87767
   A54        1.92099   0.00000  -0.00003   0.00001  -0.00002   1.92097
   A55        1.90454   0.00000   0.00000   0.00002   0.00002   1.90456
   A56        1.87709   0.00000   0.00004  -0.00001   0.00003   1.87711
   A57        1.93277   0.00000   0.00000   0.00001   0.00000   1.93277
   A58        1.90599   0.00000   0.00001  -0.00001   0.00000   1.90599
   A59        1.90559   0.00000   0.00002  -0.00001   0.00001   1.90560
   A60        1.92572   0.00000  -0.00001   0.00002   0.00000   1.92572
   A61        1.89687   0.00000  -0.00001   0.00000  -0.00001   1.89687
   A62        1.89641   0.00000  -0.00001  -0.00001  -0.00001   1.89640
   A63        2.09601   0.00000   0.00001   0.00000   0.00001   2.09603
   A64        2.10372   0.00000   0.00000   0.00000   0.00000   2.10372
   A65        2.08333   0.00000  -0.00001  -0.00001  -0.00001   2.08332
   A66        1.86220   0.00000  -0.00003  -0.00003  -0.00006   1.86213
   A67        1.91251   0.00000   0.00005   0.00002   0.00007   1.91258
   A68        1.92600   0.00000  -0.00004  -0.00001  -0.00005   1.92595
   A69        1.84301   0.00000  -0.00001   0.00000  -0.00001   1.84300
   A70        1.96255   0.00000   0.00001   0.00001   0.00003   1.96258
   A71        1.95358   0.00000   0.00002   0.00001   0.00003   1.95361
   A72        2.09626  -0.00001  -0.00005  -0.00001  -0.00006   2.09620
   A73        2.13007   0.00001   0.00006   0.00000   0.00006   2.13013
   A74        2.05380   0.00000  -0.00001   0.00001   0.00000   2.05380
   A75        1.92925   0.00000   0.00000   0.00000   0.00001   1.92925
   A76        1.92239   0.00000  -0.00001   0.00001   0.00000   1.92238
   A77        1.93348   0.00000   0.00000   0.00001   0.00001   1.93349
   A78        1.88898   0.00000   0.00001  -0.00001   0.00001   1.88899
   A79        1.89600   0.00000  -0.00002  -0.00001  -0.00002   1.89598
   A80        1.89267   0.00000   0.00002  -0.00001   0.00001   1.89268
   A81        1.93235   0.00000   0.00000   0.00000  -0.00001   1.93235
   A82        1.91902   0.00000   0.00000   0.00000   0.00000   1.91902
   A83        1.93177   0.00000  -0.00001   0.00000   0.00000   1.93177
   A84        1.89349   0.00000   0.00001   0.00000   0.00001   1.89350
   A85        1.89423   0.00000   0.00000   0.00000   0.00000   1.89423
   A86        1.89198   0.00000   0.00001   0.00000   0.00001   1.89199
   A87        1.84089   0.00000  -0.00002  -0.00002  -0.00004   1.84085
   A88        1.93314   0.00000   0.00003   0.00002   0.00005   1.93318
   A89        1.92006   0.00000  -0.00002  -0.00001  -0.00003   1.92002
   A90        1.94032   0.00000   0.00002   0.00001   0.00003   1.94035
   A91        1.94057   0.00000   0.00000   0.00000   0.00000   1.94057
   A92        1.88917   0.00000  -0.00001   0.00001  -0.00001   1.88916
   A93        2.08385   0.00000  -0.00001   0.00000  -0.00001   2.08384
   A94        1.95598   0.00000   0.00003   0.00000   0.00003   1.95600
   A95        2.24249   0.00000  -0.00001   0.00000  -0.00001   2.24248
   A96        1.89500   0.00000  -0.00004  -0.00002  -0.00006   1.89494
   A97        1.86165   0.00000  -0.00005  -0.00004  -0.00009   1.86156
   A98        1.88173   0.00000   0.00007   0.00005   0.00012   1.88184
   A99        1.94970   0.00000   0.00005   0.00003   0.00008   1.94978
   A100       1.94669   0.00000  -0.00002  -0.00002  -0.00004   1.94665
   A101       1.92552   0.00000  -0.00001   0.00001  -0.00001   1.92552
   A102       1.90329   0.00000  -0.00005  -0.00003  -0.00008   1.90321
   A103       1.85491   0.00000  -0.00005  -0.00004  -0.00008   1.85482
   A104       1.87211   0.00000   0.00008   0.00005   0.00012   1.87223
   A105       1.96226   0.00000   0.00005   0.00003   0.00008   1.96234
   A106       1.95189   0.00000  -0.00004  -0.00002  -0.00006   1.95183
   A107       1.91461   0.00000   0.00001   0.00001   0.00002   1.91463
   A108       2.09885   0.00000   0.00000   0.00000   0.00001   2.09886
   A109       2.09050   0.00000   0.00000   0.00000   0.00000   2.09049
   A110       2.09384   0.00000   0.00000   0.00000   0.00000   2.09383
   A111       2.09886   0.00000   0.00001   0.00000   0.00001   2.09887
   A112       2.09403   0.00000   0.00000   0.00000   0.00000   2.09404
   A113       2.09029   0.00000  -0.00001   0.00000  -0.00001   2.09028
   A114       2.13035   0.00000   0.00000   0.00000   0.00000   2.13035
   A115       2.07197   0.00000   0.00001   0.00000   0.00000   2.07197
   A116       2.08063   0.00000  -0.00001   0.00000   0.00000   2.08063
   A117       2.12312   0.00000   0.00000   0.00000   0.00000   2.12312
   A118       2.08893   0.00000   0.00000   0.00000   0.00000   2.08893
   A119       2.07110   0.00000   0.00000   0.00000   0.00000   2.07109
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09156   0.00000   0.00000   0.00000   0.00000   2.09156
   A122       2.09487   0.00000   0.00000   0.00000   0.00000   2.09486
   A123       2.09691   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09132   0.00000   0.00000   0.00000   0.00000   2.09132
   A125       2.09496   0.00000   0.00000   0.00000   0.00000   2.09496
   A126       2.09605   0.00000   0.00000   0.00000   0.00000   2.09605
   A127       2.09112   0.00000   0.00000   0.00000   0.00000   2.09112
   A128       2.09601   0.00000   0.00000   0.00000   0.00000   2.09600
   A129       2.10216   0.00000   0.00000   0.00000   0.00000   2.10216
   A130       2.08259   0.00000   0.00000  -0.00001  -0.00001   2.08259
   A131       2.09843   0.00000   0.00000   0.00001   0.00000   2.09843
   A132       2.09165   0.00000   0.00000   0.00000   0.00000   2.09164
   A133       2.09550   0.00000   0.00000   0.00000   0.00000   2.09550
   A134       2.09603   0.00000   0.00000   0.00000   0.00000   2.09604
   A135       2.11007   0.00000   0.00000   0.00000   0.00000   2.11007
   A136       2.11162   0.00000   0.00000   0.00001   0.00001   2.11163
   A137       2.06080   0.00000   0.00000  -0.00001  -0.00001   2.06079
    D1        2.41559   0.00001  -0.00013   0.00001  -0.00013   2.41547
    D2       -0.63324   0.00000   0.00004  -0.00004   0.00000  -0.63324
    D3       -1.66780  -0.00001  -0.00017   0.00001  -0.00016  -1.66796
    D4        1.56655  -0.00001   0.00001  -0.00003  -0.00003   1.56652
    D5        0.37290   0.00000  -0.00013   0.00001  -0.00013   0.37278
    D6       -2.67593   0.00000   0.00004  -0.00004   0.00000  -2.67593
    D7       -0.58727   0.00000   0.00019   0.00001   0.00020  -0.58706
    D8        2.46840   0.00000   0.00024  -0.00004   0.00021   2.46860
    D9       -2.80033   0.00000   0.00020  -0.00001   0.00020  -2.80014
   D10        0.25533   0.00000   0.00026  -0.00006   0.00020   0.25553
   D11        1.45144   0.00000   0.00020   0.00000   0.00021   1.45165
   D12       -1.77608   0.00000   0.00026  -0.00005   0.00021  -1.77587
   D13        2.12078  -0.00003   0.00042   0.00007   0.00049   2.12127
   D14       -2.28784   0.00000   0.00058   0.00007   0.00065  -2.28719
   D15       -0.04803   0.00000   0.00046   0.00006   0.00052  -0.04751
   D16       -1.57182   0.00002   0.00007   0.00037   0.00044  -1.57137
   D17        2.89085  -0.00001  -0.00005   0.00033   0.00028   2.89112
   D18        0.55076   0.00000   0.00002   0.00037   0.00039   0.55115
   D19        0.06631   0.00001  -0.00076   0.00011  -0.00065   0.06566
   D20        1.93525   0.00000  -0.00089   0.00012  -0.00077   1.93448
   D21       -2.06129  -0.00001  -0.00082   0.00010  -0.00072  -2.06201
   D22        1.92144   0.00001   0.00009  -0.00012  -0.00003   1.92141
   D23       -2.23350   0.00003   0.00012  -0.00011   0.00001  -2.23350
   D24       -0.11761   0.00001   0.00003  -0.00011  -0.00008  -0.11769
   D25        2.57176   0.00000   0.00082   0.00042   0.00124   2.57301
   D26       -1.72408   0.00000   0.00082   0.00041   0.00123  -1.72285
   D27        0.43478   0.00000   0.00085   0.00043   0.00128   0.43606
   D28       -0.13794   0.00000  -0.00028   0.00007  -0.00022  -0.13816
   D29        2.96269   0.00000  -0.00019   0.00013  -0.00005   2.96263
   D30        0.12039   0.00000   0.00092   0.00066   0.00158   0.12197
   D31        2.22397   0.00000   0.00093   0.00066   0.00160   2.22557
   D32       -1.99116   0.00000   0.00093   0.00067   0.00160  -1.98956
   D33       -0.14373   0.00000  -0.00104  -0.00074  -0.00178  -0.14551
   D34       -2.26295   0.00000  -0.00105  -0.00074  -0.00179  -2.26474
   D35        1.97316   0.00000  -0.00107  -0.00076  -0.00182   1.97134
   D36        1.14472   0.00000   0.00041   0.00006   0.00047   1.14519
   D37       -2.98847  -0.00001   0.00047   0.00007   0.00053  -2.98793
   D38       -0.94926  -0.00001   0.00044   0.00004   0.00048  -0.94878
   D39       -2.08783   0.00000   0.00023   0.00011   0.00034  -2.08749
   D40        0.06217   0.00000   0.00029   0.00011   0.00041   0.06258
   D41        2.10137   0.00000   0.00027   0.00009   0.00036   2.10173
   D42       -1.89266   0.00000  -0.00021  -0.00002  -0.00023  -1.89289
   D43        0.23875   0.00000  -0.00020  -0.00003  -0.00023   0.23853
   D44        2.25781   0.00000  -0.00022  -0.00002  -0.00024   2.25756
   D45        1.33111  -0.00001  -0.00005  -0.00006  -0.00012   1.33099
   D46       -2.82066   0.00000  -0.00005  -0.00006  -0.00011  -2.82077
   D47       -0.80161   0.00000  -0.00007  -0.00006  -0.00013  -0.80174
   D48       -1.39036  -0.00001  -0.00036  -0.00018  -0.00054  -1.39091
   D49        2.71506  -0.00001  -0.00033  -0.00017  -0.00051   2.71455
   D50        0.67009   0.00000  -0.00034  -0.00019  -0.00053   0.66956
   D51        1.32117   0.00000   0.00005   0.00026   0.00031   1.32148
   D52       -0.85660   0.00000   0.00007   0.00027   0.00034  -0.85625
   D53       -2.90156   0.00000   0.00006   0.00025   0.00032  -2.90124
   D54        2.92762   0.00000   0.00036   0.00032   0.00068   2.92831
   D55       -0.25956   0.00001   0.00047   0.00039   0.00087  -0.25870
   D56        0.21390   0.00000  -0.00004  -0.00011  -0.00015   0.21375
   D57       -2.97329   0.00000   0.00007  -0.00004   0.00003  -2.97326
   D58        2.94156   0.00000  -0.00013   0.00004  -0.00009   2.94148
   D59       -0.24099   0.00000  -0.00014   0.00004  -0.00010  -0.24109
   D60        0.25380   0.00000   0.00011  -0.00005   0.00006   0.25386
   D61       -2.92875   0.00000   0.00009  -0.00005   0.00005  -2.92870
   D62        0.99680   0.00000  -0.00021   0.00004  -0.00017   0.99663
   D63       -3.08321   0.00000  -0.00021   0.00003  -0.00019  -3.08340
   D64       -1.05819   0.00000  -0.00022   0.00002  -0.00020  -1.05839
   D65       -1.14502   0.00000  -0.00026   0.00002  -0.00024  -1.14526
   D66        1.05816   0.00000  -0.00027   0.00001  -0.00026   1.05790
   D67        3.08318   0.00000  -0.00028   0.00001  -0.00027   3.08291
   D68        3.05900   0.00000  -0.00016   0.00002  -0.00014   3.05886
   D69       -1.02101   0.00000  -0.00017   0.00001  -0.00016  -1.02117
   D70        1.00401   0.00000  -0.00018   0.00000  -0.00017   1.00384
   D71        0.89662  -0.00003  -0.00049  -0.00017  -0.00066   0.89597
   D72       -1.25994  -0.00002  -0.00053  -0.00016  -0.00069  -1.26063
   D73        3.01245  -0.00002  -0.00051  -0.00016  -0.00068   3.01177
   D74        3.00979   0.00000  -0.00047  -0.00013  -0.00060   3.00919
   D75        0.85323   0.00001  -0.00052  -0.00012  -0.00064   0.85260
   D76       -1.15757   0.00000  -0.00049  -0.00012  -0.00062  -1.15819
   D77       -1.21794   0.00000  -0.00048  -0.00014  -0.00063  -1.21856
   D78        2.90869   0.00001  -0.00053  -0.00013  -0.00066   2.90802
   D79        0.89788   0.00000  -0.00051  -0.00014  -0.00064   0.89724
   D80       -1.22144   0.00000   0.00027   0.00000   0.00027  -1.22116
   D81        0.92554   0.00000   0.00025   0.00000   0.00026   0.92580
   D82        2.96888   0.00000   0.00027  -0.00002   0.00026   2.96914
   D83        2.82795   0.00000   0.00030   0.00001   0.00031   2.82827
   D84       -1.30826   0.00000   0.00028   0.00001   0.00030  -1.30796
   D85        0.73508   0.00000   0.00030  -0.00001   0.00030   0.73538
   D86        0.81052   0.00000   0.00030   0.00002   0.00032   0.81085
   D87        2.95750   0.00000   0.00028   0.00003   0.00031   2.95780
   D88       -1.28235   0.00000   0.00030   0.00001   0.00031  -1.28204
   D89        1.46829   0.00000   0.00014  -0.00001   0.00013   1.46843
   D90       -2.69091   0.00000   0.00013   0.00001   0.00014  -2.69077
   D91       -0.61964   0.00000   0.00014  -0.00001   0.00013  -0.61950
   D92       -0.66243   0.00000   0.00013  -0.00001   0.00012  -0.66231
   D93        1.46155   0.00000   0.00012   0.00001   0.00013   1.46168
   D94       -2.75036   0.00000   0.00013  -0.00001   0.00012  -2.75024
   D95       -2.68030   0.00000   0.00016   0.00000   0.00015  -2.68015
   D96       -0.55632   0.00000   0.00015   0.00002   0.00016  -0.55616
   D97        1.51495   0.00000   0.00016   0.00000   0.00015   1.51511
   D98       -1.22251   0.00000  -0.00016  -0.00012  -0.00028  -1.22279
   D99        1.93569   0.00000  -0.00017  -0.00012  -0.00029   1.93540
   D100       2.91061   0.00000  -0.00015  -0.00011  -0.00026   2.91034
   D101      -0.21438   0.00000  -0.00016  -0.00011  -0.00027  -0.21466
   D102       0.85461   0.00000  -0.00018  -0.00012  -0.00030   0.85431
   D103      -2.27038   0.00000  -0.00019  -0.00012  -0.00031  -2.27069
   D104      -0.98923   0.00000   0.00027   0.00006   0.00033  -0.98890
   D105      -3.07587   0.00000   0.00026   0.00007   0.00032  -3.07555
   D106       1.11338   0.00000   0.00025   0.00007   0.00031   1.11369
   D107      -3.10157   0.00000   0.00026   0.00006   0.00032  -3.10125
   D108       1.09497   0.00000   0.00025   0.00006   0.00032   1.09529
   D109      -0.99897   0.00000   0.00024   0.00006   0.00030  -0.99866
   D110       1.10393   0.00000   0.00029   0.00006   0.00034   1.10427
   D111      -0.98271   0.00000   0.00027   0.00006   0.00033  -0.98238
   D112      -3.07665   0.00000   0.00026   0.00006   0.00032  -3.07633
   D113       1.10135   0.00000   0.00012   0.00004   0.00016   1.10151
   D114      -3.08977   0.00000   0.00012   0.00004   0.00016  -3.08960
   D115      -0.99995   0.00000   0.00013   0.00005   0.00017  -0.99978
   D116      -3.05360   0.00000   0.00012   0.00006   0.00017  -3.05343
   D117      -0.96153   0.00000   0.00012   0.00005   0.00017  -0.96136
   D118       1.12829   0.00000   0.00012   0.00006   0.00018   1.12847
   D119      -0.97564   0.00000   0.00009   0.00007   0.00016  -0.97548
   D120       1.11643   0.00000   0.00010   0.00006   0.00016   1.11659
   D121      -3.07694   0.00000   0.00010   0.00007   0.00017  -3.07677
   D122      -3.12814   0.00000  -0.00001   0.00000  -0.00002  -3.12816
   D123       0.01468   0.00000  -0.00002   0.00000  -0.00002   0.01465
   D124      -0.00296   0.00000  -0.00001   0.00000  -0.00001  -0.00297
   D125       3.13986   0.00000  -0.00001   0.00000  -0.00001   3.13984
   D126       3.12713   0.00000   0.00002   0.00000   0.00002   3.12715
   D127      -0.01606   0.00000   0.00003   0.00001   0.00004  -0.01602
   D128       0.00202   0.00000   0.00001   0.00000   0.00001   0.00203
   D129      -3.14116   0.00000   0.00002   0.00001   0.00003  -3.14114
   D130       2.00017   0.00000  -0.00013  -0.00011  -0.00023   1.99993
   D131      -0.10086   0.00000  -0.00016  -0.00012  -0.00027  -0.10113
   D132      -2.18871   0.00000  -0.00015  -0.00013  -0.00027  -2.18898
   D133      -0.03398   0.00000  -0.00016  -0.00012  -0.00028  -0.03426
   D134      -2.13501   0.00000  -0.00020  -0.00012  -0.00032  -2.13533
   D135       2.06033   0.00000  -0.00019  -0.00013  -0.00032   2.06001
   D136      -2.16916   0.00000  -0.00019  -0.00014  -0.00032  -2.16948
   D137       2.01300   0.00000  -0.00022  -0.00014  -0.00036   2.01264
   D138      -0.07485   0.00000  -0.00021  -0.00015  -0.00036  -0.07521
   D139      -2.04878   0.00000  -0.00042  -0.00029  -0.00071  -2.04949
   D140       2.18626   0.00000  -0.00036  -0.00024  -0.00061   2.18565
   D141       0.02223   0.00000  -0.00037  -0.00026  -0.00063   0.02160
   D142      -0.04910   0.00000  -0.00044  -0.00032  -0.00075  -0.04985
   D143      -2.09724   0.00000  -0.00038  -0.00027  -0.00065  -2.09790
   D144       2.02192   0.00000  -0.00039  -0.00029  -0.00067   2.02124
   D145       2.09182   0.00000  -0.00042  -0.00030  -0.00071   2.09111
   D146       0.04368   0.00000  -0.00036  -0.00025  -0.00061   0.04306
   D147      -2.12035   0.00000  -0.00037  -0.00027  -0.00063  -2.12098
   D148       3.07136   0.00000   0.00004  -0.00004   0.00001   3.07136
   D149      -0.04660   0.00000   0.00005  -0.00004   0.00001  -0.04659
   D150       0.01200   0.00000  -0.00001   0.00001   0.00000   0.01200
   D151      -3.10595   0.00000   0.00000   0.00001   0.00001  -3.10595
   D152      -3.06942   0.00000  -0.00003   0.00005   0.00002  -3.06940
   D153       0.06293   0.00000  -0.00001   0.00003   0.00002   0.06295
   D154      -0.01176   0.00000   0.00002  -0.00001   0.00002  -0.01174
   D155       3.12059   0.00000   0.00004  -0.00002   0.00002   3.12061
   D156       0.10653   0.00000   0.00072   0.00051   0.00123   0.10776
   D157       2.15909   0.00000   0.00066   0.00046   0.00112   2.16022
   D158      -1.96104   0.00000   0.00068   0.00049   0.00116  -1.95988
   D159       2.20283   0.00000   0.00075   0.00052   0.00128   2.20411
   D160      -2.02779   0.00000   0.00070   0.00048   0.00117  -2.02661
   D161       0.13527   0.00000   0.00071   0.00050   0.00121   0.13648
   D162      -1.97421   0.00000   0.00075   0.00054   0.00129  -1.97292
   D163       0.07836   0.00000   0.00070   0.00049   0.00119   0.07954
   D164       2.24141   0.00000   0.00071   0.00051   0.00123   2.24263
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13807   0.00000   0.00000   0.00000   0.00000  -3.13807
   D167      -3.14094   0.00000   0.00001   0.00000   0.00001  -3.14093
   D168       0.00229   0.00000   0.00001   0.00000   0.00001   0.00230
   D169      -0.00001   0.00000   0.00000   0.00000   0.00000  -0.00001
   D170       3.13972   0.00000  -0.00001   0.00000   0.00000   3.13972
   D171      -3.14001   0.00000  -0.00001  -0.00001  -0.00002  -3.14003
   D172      -0.00028   0.00000  -0.00002  -0.00001  -0.00002  -0.00030
   D173      -0.00157   0.00000   0.00000  -0.00001  -0.00001  -0.00158
   D174      -3.13738   0.00000   0.00000  -0.00001  -0.00001  -3.13740
   D175       3.11627   0.00000  -0.00001  -0.00001  -0.00002   3.11626
   D176      -0.01954   0.00000  -0.00001  -0.00001  -0.00002  -0.01956
   D177       0.00114   0.00000  -0.00002   0.00000  -0.00002   0.00112
   D178      -3.14074   0.00000   0.00000  -0.00002  -0.00002  -3.14076
   D179      -3.13130   0.00000  -0.00004   0.00001  -0.00002  -3.13132
   D180       0.01001   0.00000  -0.00001  -0.00001  -0.00002   0.00999
   D181       0.00016   0.00000   0.00000   0.00000   0.00000   0.00016
   D182      -3.14033   0.00000   0.00000   0.00000   0.00000  -3.14033
   D183       3.14011   0.00000   0.00000   0.00001   0.00001   3.14012
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00110   0.00000   0.00000   0.00000   0.00000  -0.00110
   D186       3.13940   0.00000   0.00000   0.00000   0.00000   3.13940
   D187      -3.14082   0.00000   0.00000  -0.00001   0.00000  -3.14083
   D188      -0.00033   0.00000   0.00000   0.00000   0.00000  -0.00033
   D189       3.09259   0.00000  -0.00001   0.00001   0.00000   3.09258
   D190      -0.00921   0.00000   0.00000   0.00001   0.00001  -0.00920
   D191      -0.05480   0.00000  -0.00001   0.00001   0.00000  -0.05480
   D192       3.12659   0.00000   0.00001   0.00001   0.00001   3.12660
   D193      -3.09233   0.00000   0.00002   0.00000   0.00002  -3.09232
   D194       0.00942   0.00000   0.00001   0.00000   0.00001   0.00943
   D195       0.04955   0.00000   0.00000   0.00002   0.00002   0.04957
   D196      -3.13188   0.00000  -0.00002   0.00002   0.00000  -3.13187
         Item               Value     Threshold  Converged?
 Maximum Force            0.000055     0.000450     YES
 RMS     Force            0.000006     0.000300     YES
 Maximum Displacement     0.008288     0.001800     NO 
 RMS     Displacement     0.001356     0.001200     NO 
 Predicted change in Energy=-3.810998D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.287544   -1.772519   -0.559254
      2         15           0       -0.416411   -1.250460    2.560563
      3          8           0        0.128417   -0.992710    1.054662
      4          8           0        3.804291   -0.376160   -0.523638
      5          8           0        7.188813   -0.347933   -0.654786
      6          8           0       -4.072745   -2.491712   -1.486546
      7          8           0       -3.232872   -2.340042    0.737427
      8          8           0       -0.907430   -2.751882    2.530191
      9          8           0        0.953109   -1.307693    3.343435
     10          8           0        2.897096    0.069210    1.507470
     11          8           0       -1.434947   -0.273405    2.924661
     12          7           0       -1.755280   -1.627140   -1.142286
     13          7           0        1.840738    0.798476   -0.476513
     14          7           0       -5.421461    3.689810   -0.250548
     15          6           0       -0.452500    0.040412    0.300041
     16          6           0        0.592476    1.193553    0.134606
     17          6           0       -0.921900   -0.461709   -1.086218
     18          6           0       -1.211066   -2.743930   -1.885788
     19          6           0       -0.067783    2.362876   -0.619801
     20          6           0       -0.112531   -3.551544   -1.173622
     21          6           0        0.686873    3.633525   -0.448764
     22          6           0        4.978657   -0.863806    0.148213
     23          6           0       -3.834532   -0.207718   -0.461502
     24          6           0       -0.720437   -4.591425   -0.257743
     25          6           0        0.769831   -4.214842   -2.210705
     26          6           0        5.491227   -2.054283   -0.669532
     27          6           0        2.809176    0.162117    0.269049
     28          6           0        6.089325    0.194804    0.077189
     29          6           0        6.844627   -1.618880   -1.216740
     30          6           0        0.697668    4.282323    0.792547
     31          6           0        1.374633    4.202310   -1.526188
     32          6           0       -4.362108    0.427072   -1.599249
     33          6           0       -3.885230    0.490077    0.758081
     34          6           0        1.390095    5.480799    0.952285
     35          6           0        2.065850    5.402403   -1.363764
     36          6           0       -4.902495    1.696347   -1.545832
     37          6           0       -4.420092    1.762191    0.844334
     38          6           0        2.075375    6.042854   -0.125295
     39          6           0       -4.940131    2.404683   -0.311823
     40          1           0       -1.336845    0.467065    0.866341
     41          1           0        0.848752    1.559329    1.177875
     42          1           0       -0.004423   -0.646527   -1.714382
     43          1           0       -1.492167    0.401406   -1.547285
     44          1           0       -2.058765   -3.445427   -2.147392
     45          1           0       -0.793609   -2.357789   -2.861866
     46          1           0       -0.167109    2.117799   -1.710878
     47          1           0       -1.104789    2.491851   -0.205584
     48          1           0        0.520276   -2.851840   -0.555939
     49          1           0        1.849058    0.647327   -1.459487
     50          1           0        4.734515   -1.144342    1.205887
     51          1           0       -1.405551   -4.109285    0.483195
     52          1           0        0.082960   -5.125007    0.305031
     53          1           0       -1.301326   -5.344418   -0.843515
     54          1           0        1.293156   -3.448914   -2.832138
     55          1           0        1.539336   -4.848413   -1.707283
     56          1           0        0.163777   -4.866017   -2.885922
     57          1           0        4.781424   -2.301523   -1.497406
     58          1           0        5.591017   -2.953470   -0.014280
     59          1           0        6.478333    0.455944    1.094100
     60          1           0        5.744394    1.117549   -0.456229
     61          1           0        7.667927   -2.322160   -0.930054
     62          1           0        6.823781   -1.495607   -2.330316
     63          1           0        0.157462    3.841688    1.644371
     64          1           0        1.372497    3.701600   -2.505637
     65          1           0       -4.362248   -0.119436   -2.560382
     66          1           0       -3.496114    0.011954    1.681986
     67          1           0        1.396746    5.982798    1.931098
     68          1           0        2.605625    5.842347   -2.215188
     69          1           0       -5.308821    2.156533   -2.458475
     70          1           0       -4.439751    2.273820    1.818832
     71          1           0        2.622496    6.988232    0.002420
     72          1           0       -1.826580   -2.902870    2.283339
     73          1           0        1.756150   -1.136532    2.843600
     74          1           0       -5.593779    4.088743    0.639405
     75          1           0       -5.938826    4.040132   -1.018494
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0991861      0.0669642      0.0491860
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2744.0464634772 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692685541076     A.U. after   10 cycles
             Convg  =    0.4351D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000015638   -0.000015810   -0.000001715
      2       15          -0.000026872   -0.000004500   -0.000014281
      3        8          -0.000002806    0.000004814    0.000011604
      4        8          -0.000000069   -0.000011527    0.000002386
      5        8          -0.000006542    0.000004142    0.000004710
      6        8           0.000006323    0.000003364   -0.000009343
      7        8           0.000000371    0.000015947    0.000009978
      8        8           0.000008175    0.000000932    0.000015145
      9        8           0.000010702    0.000010873   -0.000008222
     10        8          -0.000001044    0.000001873   -0.000004932
     11        8           0.000010450   -0.000000509    0.000005138
     12        7           0.000016698    0.000022629   -0.000012540
     13        7          -0.000004542    0.000021337    0.000009352
     14        7          -0.000003896    0.000002505   -0.000004009
     15        6          -0.000012520    0.000009193   -0.000000511
     16        6          -0.000007800   -0.000008860   -0.000007071
     17        6           0.000013267   -0.000012965    0.000002405
     18        6          -0.000004783   -0.000002162    0.000005048
     19        6          -0.000003464   -0.000005275   -0.000002910
     20        6          -0.000000536    0.000004321    0.000002241
     21        6           0.000001612    0.000001245    0.000002551
     22        6           0.000003590    0.000005014    0.000007697
     23        6          -0.000003259   -0.000002542    0.000007695
     24        6          -0.000003857   -0.000002718   -0.000002637
     25        6           0.000000530    0.000000176   -0.000000144
     26        6          -0.000000987    0.000000164   -0.000000392
     27        6          -0.000003008   -0.000006427   -0.000007622
     28        6           0.000002089   -0.000005147   -0.000000612
     29        6           0.000001664    0.000000985   -0.000004428
     30        6          -0.000001336   -0.000002307   -0.000003706
     31        6          -0.000000336    0.000001355    0.000001674
     32        6           0.000005789   -0.000004452   -0.000001093
     33        6           0.000001513    0.000002166   -0.000005629
     34        6           0.000001907    0.000002135   -0.000000029
     35        6          -0.000000006    0.000000505    0.000001445
     36        6           0.000001390    0.000002943   -0.000004018
     37        6           0.000003792   -0.000010242   -0.000003987
     38        6           0.000000006   -0.000000271   -0.000001597
     39        6          -0.000002506    0.000000084    0.000009913
     40        1          -0.000007239   -0.000001671    0.000000870
     41        1           0.000003613    0.000003170    0.000000322
     42        1          -0.000002468   -0.000002395   -0.000002156
     43        1          -0.000001233    0.000000304   -0.000002352
     44        1           0.000002634   -0.000001678    0.000001943
     45        1           0.000000354    0.000000576   -0.000000242
     46        1           0.000002222   -0.000001119   -0.000000744
     47        1           0.000001239   -0.000001102    0.000001572
     48        1           0.000001872   -0.000000671   -0.000000839
     49        1           0.000000982   -0.000005961   -0.000002081
     50        1           0.000002655   -0.000004023   -0.000001289
     51        1          -0.000000398   -0.000002781    0.000003069
     52        1           0.000000940   -0.000000684   -0.000000862
     53        1           0.000000003    0.000000309   -0.000000128
     54        1          -0.000000712   -0.000000376    0.000000554
     55        1           0.000000485    0.000000051   -0.000000011
     56        1           0.000000295   -0.000000411   -0.000000108
     57        1           0.000001669    0.000002146   -0.000000378
     58        1           0.000000729    0.000001547    0.000000365
     59        1          -0.000001234   -0.000001683    0.000000649
     60        1           0.000001913   -0.000000999   -0.000000010
     61        1          -0.000001125    0.000000237   -0.000001731
     62        1           0.000001816   -0.000000296   -0.000001050
     63        1           0.000001028    0.000000978    0.000000733
     64        1          -0.000000062   -0.000000563   -0.000000143
     65        1          -0.000000750    0.000001217   -0.000000729
     66        1          -0.000000171    0.000000594    0.000005046
     67        1          -0.000000282   -0.000000321   -0.000000138
     68        1           0.000000459    0.000000267   -0.000000430
     69        1          -0.000000275   -0.000001740    0.000000978
     70        1           0.000000795    0.000001116    0.000001143
     71        1           0.000000056    0.000000326    0.000000504
     72        1           0.000002938   -0.000002450   -0.000009124
     73        1           0.000000503   -0.000006979    0.000008458
     74        1           0.000001464    0.000001033    0.000000387
     75        1           0.000001228    0.000001043    0.000000398
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000026872 RMS     0.000005509

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000028913 RMS     0.000004490
 Search for a local minimum.
 Step number  58 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
                                                     55   56   57   58
 DE= -6.06D-08 DEPred=-3.81D-08 R= 1.59D+00
 Trust test= 1.59D+00 RLast= 7.36D-03 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00029   0.00104   0.00131   0.00230   0.00277
     Eigenvalues ---    0.00295   0.00344   0.00370   0.00415   0.00450
     Eigenvalues ---    0.00665   0.00846   0.00893   0.01023   0.01185
     Eigenvalues ---    0.01317   0.01396   0.01553   0.01561   0.01695
     Eigenvalues ---    0.01916   0.01960   0.01987   0.02087   0.02142
     Eigenvalues ---    0.02152   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02161
     Eigenvalues ---    0.02162   0.02168   0.02194   0.02247   0.02418
     Eigenvalues ---    0.02679   0.02966   0.03424   0.03669   0.04011
     Eigenvalues ---    0.04175   0.04273   0.04616   0.04718   0.04791
     Eigenvalues ---    0.04884   0.05041   0.05105   0.05174   0.05349
     Eigenvalues ---    0.05415   0.05464   0.05584   0.05598   0.05616
     Eigenvalues ---    0.05675   0.05678   0.05727   0.05762   0.05883
     Eigenvalues ---    0.05957   0.06344   0.06559   0.06634   0.06701
     Eigenvalues ---    0.07267   0.07547   0.08497   0.08620   0.09368
     Eigenvalues ---    0.10126   0.10423   0.10647   0.10874   0.11211
     Eigenvalues ---    0.11548   0.11623   0.11663   0.11920   0.12616
     Eigenvalues ---    0.12941   0.13548   0.13740   0.14139   0.15144
     Eigenvalues ---    0.15445   0.15611   0.15919   0.15951   0.15972
     Eigenvalues ---    0.15993   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16003   0.16005   0.16011   0.16024   0.16028
     Eigenvalues ---    0.16045   0.16078   0.16167   0.16189   0.16239
     Eigenvalues ---    0.16424   0.16882   0.17573   0.18091   0.18174
     Eigenvalues ---    0.19749   0.20635   0.20922   0.21267   0.21999
     Eigenvalues ---    0.22002   0.22016   0.22119   0.22307   0.22694
     Eigenvalues ---    0.22921   0.23451   0.23597   0.23842   0.24453
     Eigenvalues ---    0.24767   0.24967   0.25010   0.25089   0.25806
     Eigenvalues ---    0.26619   0.27448   0.29129   0.29265   0.29828
     Eigenvalues ---    0.30368   0.30932   0.31137   0.32391   0.32584
     Eigenvalues ---    0.32993   0.33500   0.33802   0.33913   0.33997
     Eigenvalues ---    0.34075   0.34097   0.34141   0.34175   0.34213
     Eigenvalues ---    0.34222   0.34225   0.34242   0.34298   0.34329
     Eigenvalues ---    0.34368   0.34374   0.34411   0.34490   0.34560
     Eigenvalues ---    0.34764   0.34849   0.35022   0.35117   0.35162
     Eigenvalues ---    0.35182   0.35200   0.35239   0.35258   0.35273
     Eigenvalues ---    0.35278   0.35466   0.35937   0.36206   0.36624
     Eigenvalues ---    0.39020   0.39285   0.40322   0.42000   0.42110
     Eigenvalues ---    0.42395   0.42947   0.43605   0.43885   0.45525
     Eigenvalues ---    0.45752   0.45803   0.46117   0.46202   0.46392
     Eigenvalues ---    0.46429   0.46492   0.46534   0.46698   0.46979
     Eigenvalues ---    0.47247   0.48087   0.49352   0.49756   0.50787
     Eigenvalues ---    0.51122   0.52372   0.55668   0.58139   0.62299
     Eigenvalues ---    0.66509   0.74553   0.75619   0.81938   0.87080
     Eigenvalues ---    0.93610   0.95585   1.00464   1.903221000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    58   57   56   55   54
 RFO step:  Lambda=-1.31154124D-08.
 DIIS coeffs:      1.63503     -0.42849     -0.51196      0.29072      0.01470
 Iteration  1 RMS(Cart)=  0.00092271 RMS(Int)=  0.00000022
 Iteration  2 RMS(Cart)=  0.00000029 RMS(Int)=  0.00000016
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66823   0.00001   0.00000   0.00001   0.00001   2.66824
    R2        2.67678   0.00002   0.00002   0.00001   0.00003   2.67682
    R3        3.11025   0.00000  -0.00001  -0.00001  -0.00002   3.11023
    R4        3.13794   0.00001   0.00001   0.00000   0.00000   3.13795
    R5        3.06521   0.00000   0.00002  -0.00001   0.00001   3.06522
    R6        2.98570   0.00000  -0.00001   0.00000  -0.00001   2.98570
    R7        2.98298  -0.00001  -0.00002   0.00000  -0.00002   2.98297
    R8        2.75448   0.00001   0.00001   0.00000   0.00001   2.75449
    R9        2.65522   0.00000  -0.00001   0.00001   0.00000   2.65522
   R10        2.71774   0.00000   0.00002   0.00001   0.00002   2.71776
   R11        2.61052  -0.00001  -0.00001   0.00000  -0.00001   2.61051
   R12        2.69856   0.00000   0.00000   0.00001   0.00002   2.69857
   R13        2.70539   0.00000   0.00000   0.00001   0.00001   2.70540
   R14        1.82098   0.00000   0.00000   0.00000   0.00000   1.82099
   R15        1.81650  -0.00001  -0.00002   0.00000  -0.00001   1.81649
   R16        2.35273   0.00000   0.00001   0.00000   0.00001   2.35274
   R17        2.70956   0.00002   0.00000   0.00002   0.00002   2.70958
   R18        2.73598  -0.00001   0.00001  -0.00003  -0.00002   2.73596
   R19        2.73045   0.00000  -0.00001  -0.00001  -0.00003   2.73042
   R20        2.60391  -0.00001  -0.00004  -0.00002  -0.00007   2.60384
   R21        1.87945   0.00000  -0.00003   0.00000  -0.00003   1.87942
   R22        2.59587  -0.00001   0.00001  -0.00002  -0.00001   2.59587
   R23        1.87155   0.00000   0.00000   0.00000   0.00000   1.87155
   R24        1.87086   0.00000   0.00000   0.00000   0.00000   1.87086
   R25        2.95733   0.00001   0.00002   0.00000   0.00002   2.95735
   R26        2.92400   0.00001   0.00003   0.00000   0.00003   2.92403
   R27        2.14198   0.00000   0.00000   0.00000   0.00000   2.14198
   R28        2.91066   0.00001  -0.00001   0.00002   0.00001   2.91067
   R29        2.14455   0.00000  -0.00001   0.00000  -0.00001   2.14455
   R30        2.13004   0.00000  -0.00001   0.00001   0.00000   2.13004
   R31        2.14028   0.00000   0.00001   0.00000   0.00000   2.14028
   R32        2.90686   0.00000   0.00000   0.00000  -0.00001   2.90686
   R33        2.13725   0.00000   0.00000   0.00000   0.00000   2.13725
   R34        2.13473   0.00000   0.00001  -0.00001   0.00000   2.13472
   R35        2.81138   0.00000   0.00000  -0.00002  -0.00002   2.81136
   R36        2.12153   0.00000   0.00001  -0.00001   0.00000   2.12153
   R37        2.12423   0.00000   0.00001   0.00000   0.00001   2.12424
   R38        2.85951  -0.00001   0.00002  -0.00005  -0.00003   2.85948
   R39        2.86221   0.00000   0.00001  -0.00002  -0.00001   2.86220
   R40        2.13092   0.00000   0.00000  -0.00001   0.00000   2.13092
   R41        2.64690   0.00000   0.00000  -0.00001  -0.00001   2.64689
   R42        2.64384   0.00000   0.00001  -0.00001  -0.00001   2.64384
   R43        2.89608   0.00000   0.00000   0.00002   0.00002   2.89610
   R44        2.90261   0.00000   0.00000   0.00001   0.00001   2.90263
   R45        2.11867   0.00000  -0.00001   0.00000  -0.00001   2.11866
   R46        2.65623   0.00001   0.00001   0.00001   0.00002   2.65625
   R47        2.65698   0.00000  -0.00001   0.00000  -0.00001   2.65697
   R48        2.11348   0.00000   0.00000   0.00000   0.00000   2.11348
   R49        2.11013   0.00000   0.00000   0.00000  -0.00001   2.11013
   R50        2.11071   0.00000   0.00001   0.00000   0.00000   2.11072
   R51        2.10998   0.00000   0.00000   0.00000   0.00000   2.10998
   R52        2.11023   0.00000   0.00000   0.00000   0.00000   2.11022
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87878   0.00000   0.00000   0.00001   0.00001   2.87879
   R55        2.11305   0.00000   0.00000   0.00000  -0.00001   2.11305
   R56        2.11096   0.00000   0.00001   0.00000   0.00001   2.11097
   R57        2.11584   0.00000   0.00000   0.00000   0.00000   2.11584
   R58        2.11697   0.00000   0.00000   0.00000   0.00000   2.11698
   R59        2.11667   0.00000  -0.00001   0.00000  -0.00001   2.11666
   R60        2.11757   0.00000   0.00000   0.00000   0.00001   2.11758
   R61        2.63298   0.00000   0.00000  -0.00001  -0.00001   2.63297
   R62        2.08006   0.00000   0.00000   0.00000   0.00000   2.08006
   R63        2.63506   0.00000   0.00000  -0.00001  -0.00001   2.63505
   R64        2.07873   0.00000   0.00000   0.00000   0.00000   2.07873
   R65        2.60887   0.00000  -0.00001   0.00000  -0.00001   2.60886
   R66        2.08936   0.00000   0.00000   0.00000   0.00000   2.08937
   R67        2.61288   0.00001   0.00001   0.00000   0.00001   2.61289
   R68        2.09888   0.00000   0.00001   0.00000   0.00000   2.09889
   R69        2.63662   0.00000   0.00000   0.00000   0.00000   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63485   0.00000   0.00000  -0.00001   0.00000   2.63484
   R72        2.07855   0.00000   0.00000   0.00000   0.00000   2.07855
   R73        2.68975   0.00000   0.00001  -0.00001   0.00000   2.68975
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68576  -0.00001  -0.00001  -0.00001  -0.00002   2.68574
   R76        2.08024   0.00000   0.00000   0.00000   0.00000   2.08024
   R77        2.07818   0.00000   0.00000   0.00000   0.00000   2.07818
    A1        2.00267   0.00000  -0.00002   0.00000  -0.00003   2.00265
    A2        1.90717  -0.00001  -0.00001  -0.00001  -0.00002   1.90715
    A3        1.91290  -0.00001   0.00000  -0.00001  -0.00001   1.91289
    A4        1.90047   0.00000  -0.00001   0.00000  -0.00001   1.90046
    A5        1.91387   0.00000   0.00003   0.00000   0.00002   1.91389
    A6        1.81758   0.00002   0.00002   0.00002   0.00005   1.81763
    A7        1.81063  -0.00001  -0.00010   0.00005  -0.00006   1.81058
    A8        1.74648   0.00002   0.00014   0.00000   0.00014   1.74662
    A9        1.93917   0.00000   0.00003  -0.00002   0.00000   1.93918
   A10        1.81802   0.00000   0.00010  -0.00003   0.00008   1.81809
   A11        2.00935  -0.00001  -0.00001  -0.00001  -0.00002   2.00933
   A12        2.10211   0.00000  -0.00014   0.00002  -0.00012   2.10200
   A13        2.06756  -0.00003  -0.00004   0.00002  -0.00002   2.06753
   A14        2.04011  -0.00002  -0.00002  -0.00003  -0.00005   2.04007
   A15        1.93211   0.00000  -0.00002  -0.00003  -0.00004   1.93207
   A16        2.03785   0.00000   0.00001   0.00001   0.00002   2.03787
   A17        2.04930   0.00000   0.00002   0.00001   0.00003   2.04934
   A18        2.21310   0.00002  -0.00003  -0.00001  -0.00004   2.21306
   A19        2.05298  -0.00001   0.00001   0.00000   0.00001   2.05300
   A20        2.01371   0.00000   0.00001   0.00001   0.00003   2.01373
   A21        2.09972   0.00001   0.00007   0.00001   0.00008   2.09980
   A22        2.05647  -0.00001   0.00007   0.00003   0.00010   2.05657
   A23        2.04733   0.00000   0.00012   0.00003   0.00015   2.04748
   A24        2.06905   0.00000  -0.00002   0.00000  -0.00003   2.06902
   A25        2.07094   0.00000  -0.00002   0.00000  -0.00003   2.07092
   A26        2.05282   0.00000  -0.00002   0.00000  -0.00002   2.05280
   A27        1.89916   0.00002   0.00001   0.00001   0.00002   1.89918
   A28        1.94763  -0.00001   0.00005   0.00001   0.00006   1.94770
   A29        1.90816  -0.00001   0.00000  -0.00001   0.00000   1.90816
   A30        1.92514   0.00000   0.00000  -0.00001  -0.00001   1.92513
   A31        1.87174   0.00000   0.00000  -0.00003  -0.00003   1.87172
   A32        1.91035   0.00000  -0.00007   0.00002  -0.00005   1.91030
   A33        2.00435   0.00001  -0.00001  -0.00001  -0.00002   2.00433
   A34        1.95062   0.00000   0.00002   0.00001   0.00003   1.95065
   A35        1.85653   0.00000   0.00003   0.00000   0.00003   1.85655
   A36        1.90174   0.00000  -0.00001   0.00000   0.00000   1.90174
   A37        1.86618   0.00000  -0.00003  -0.00001  -0.00004   1.86614
   A38        1.87799   0.00000   0.00000   0.00000   0.00000   1.87798
   A39        2.06590   0.00000   0.00000   0.00002   0.00002   2.06591
   A40        1.89445   0.00000   0.00001   0.00000   0.00002   1.89446
   A41        1.88688   0.00000  -0.00001   0.00002   0.00001   1.88689
   A42        1.88133   0.00000   0.00003  -0.00002   0.00001   1.88134
   A43        1.84436   0.00000   0.00000  -0.00001  -0.00001   1.84435
   A44        1.88381   0.00000  -0.00004   0.00000  -0.00004   1.88376
   A45        2.02158   0.00000   0.00000   0.00000   0.00001   2.02158
   A46        1.89177   0.00000  -0.00001  -0.00001  -0.00002   1.89174
   A47        1.89542   0.00000   0.00003  -0.00003   0.00000   1.89543
   A48        1.89306   0.00001  -0.00001   0.00002   0.00001   1.89307
   A49        1.89187   0.00000   0.00000   0.00000   0.00000   1.89188
   A50        1.86412   0.00000  -0.00002   0.00002   0.00000   1.86412
   A51        1.95482   0.00000   0.00002  -0.00002   0.00000   1.95482
   A52        1.92646   0.00000   0.00000   0.00001   0.00001   1.92647
   A53        1.87767   0.00000  -0.00003   0.00002  -0.00002   1.87765
   A54        1.92097   0.00000  -0.00002   0.00001  -0.00001   1.92096
   A55        1.90456   0.00000   0.00001  -0.00001   0.00000   1.90456
   A56        1.87711   0.00000   0.00002  -0.00001   0.00001   1.87712
   A57        1.93277   0.00000   0.00000  -0.00001  -0.00001   1.93276
   A58        1.90599   0.00000   0.00000   0.00000   0.00000   1.90599
   A59        1.90560   0.00000   0.00000   0.00001   0.00001   1.90561
   A60        1.92572   0.00000   0.00001  -0.00001   0.00000   1.92572
   A61        1.89687   0.00000   0.00000   0.00000   0.00000   1.89686
   A62        1.89640   0.00000   0.00000   0.00001   0.00000   1.89640
   A63        2.09603   0.00000   0.00001  -0.00001   0.00000   2.09603
   A64        2.10372   0.00000   0.00000   0.00000   0.00000   2.10372
   A65        2.08332   0.00000  -0.00001   0.00001   0.00000   2.08332
   A66        1.86213   0.00000   0.00000  -0.00001  -0.00002   1.86212
   A67        1.91258   0.00000  -0.00003   0.00003   0.00001   1.91259
   A68        1.92595   0.00000   0.00000  -0.00003  -0.00003   1.92592
   A69        1.84300   0.00000   0.00000  -0.00001  -0.00001   1.84299
   A70        1.96258   0.00000   0.00001   0.00001   0.00002   1.96260
   A71        1.95361   0.00000   0.00002   0.00000   0.00003   1.95364
   A72        2.09620  -0.00001  -0.00005   0.00000  -0.00006   2.09615
   A73        2.13013   0.00001   0.00005   0.00001   0.00006   2.13019
   A74        2.05380   0.00000   0.00000  -0.00001  -0.00001   2.05379
   A75        1.92925   0.00000   0.00001  -0.00001  -0.00001   1.92924
   A76        1.92238   0.00000   0.00000   0.00000   0.00000   1.92238
   A77        1.93349   0.00000   0.00001  -0.00001   0.00000   1.93349
   A78        1.88899   0.00000   0.00000   0.00001   0.00001   1.88900
   A79        1.89598   0.00000  -0.00002   0.00001  -0.00001   1.89597
   A80        1.89268   0.00000   0.00000   0.00001   0.00001   1.89268
   A81        1.93235   0.00000  -0.00001   0.00000  -0.00001   1.93234
   A82        1.91902   0.00000   0.00000   0.00000   0.00000   1.91902
   A83        1.93177   0.00000   0.00000   0.00000   0.00000   1.93176
   A84        1.89350   0.00000   0.00000   0.00000   0.00001   1.89350
   A85        1.89423   0.00000   0.00000   0.00000   0.00000   1.89423
   A86        1.89199   0.00000   0.00001   0.00000   0.00001   1.89200
   A87        1.84085   0.00000  -0.00001  -0.00001  -0.00002   1.84083
   A88        1.93318   0.00000   0.00002   0.00002   0.00004   1.93322
   A89        1.92002   0.00000  -0.00001  -0.00001  -0.00002   1.92000
   A90        1.94035   0.00000   0.00002   0.00000   0.00002   1.94037
   A91        1.94057   0.00000   0.00000   0.00000   0.00000   1.94057
   A92        1.88916   0.00000  -0.00002   0.00001  -0.00001   1.88915
   A93        2.08384  -0.00001   0.00000   0.00000   0.00000   2.08384
   A94        1.95600   0.00000   0.00001   0.00001   0.00002   1.95603
   A95        2.24248   0.00000  -0.00001   0.00000  -0.00002   2.24247
   A96        1.89494   0.00000  -0.00001  -0.00003  -0.00004   1.89490
   A97        1.86156   0.00000  -0.00002  -0.00003  -0.00005   1.86151
   A98        1.88184   0.00000   0.00002   0.00006   0.00007   1.88192
   A99        1.94978   0.00000   0.00001   0.00003   0.00005   1.94983
   A100       1.94665   0.00000   0.00001  -0.00003  -0.00003   1.94662
   A101       1.92552   0.00000  -0.00001   0.00001   0.00000   1.92551
   A102       1.90321   0.00000  -0.00002  -0.00004  -0.00006   1.90315
   A103       1.85482   0.00000  -0.00002  -0.00004  -0.00005   1.85477
   A104       1.87223   0.00000   0.00002   0.00006   0.00009   1.87231
   A105       1.96234   0.00000   0.00003   0.00003   0.00006   1.96240
   A106       1.95183   0.00000  -0.00002  -0.00002  -0.00004   1.95179
   A107       1.91463   0.00000   0.00000   0.00001   0.00001   1.91464
   A108       2.09886   0.00000   0.00000   0.00000   0.00000   2.09886
   A109       2.09049   0.00000   0.00000   0.00000  -0.00001   2.09049
   A110       2.09383   0.00000   0.00000   0.00001   0.00001   2.09384
   A111       2.09887   0.00000   0.00000   0.00000   0.00000   2.09887
   A112       2.09404   0.00000   0.00000   0.00000   0.00000   2.09404
   A113       2.09028   0.00000  -0.00001   0.00000   0.00000   2.09027
   A114       2.13035   0.00000   0.00000   0.00000   0.00000   2.13035
   A115       2.07197   0.00000   0.00000  -0.00001  -0.00001   2.07196
   A116       2.08063   0.00000   0.00000   0.00001   0.00001   2.08064
   A117       2.12312   0.00000   0.00000   0.00000   0.00000   2.12312
   A118       2.08893   0.00000   0.00000   0.00001   0.00001   2.08895
   A119       2.07109   0.00000   0.00000  -0.00001  -0.00001   2.07108
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09156   0.00000   0.00000   0.00000   0.00000   2.09156
   A122       2.09486   0.00000  -0.00001   0.00000   0.00000   2.09486
   A123       2.09691   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09132   0.00000   0.00000   0.00000   0.00000   2.09131
   A125       2.09496   0.00000   0.00000   0.00000   0.00000   2.09496
   A126       2.09605   0.00000   0.00000   0.00000   0.00000   2.09605
   A127       2.09112   0.00000   0.00001   0.00001   0.00002   2.09113
   A128       2.09600   0.00000  -0.00001  -0.00001  -0.00002   2.09598
   A129       2.10216   0.00000   0.00000   0.00000   0.00000   2.10217
   A130       2.08259   0.00000  -0.00001   0.00000  -0.00001   2.08258
   A131       2.09843   0.00000   0.00000   0.00000   0.00000   2.09844
   A132       2.09164   0.00000   0.00000   0.00000   0.00000   2.09164
   A133       2.09550   0.00000   0.00000   0.00000   0.00000   2.09550
   A134       2.09604   0.00000   0.00000   0.00000   0.00000   2.09604
   A135       2.11007   0.00000  -0.00001  -0.00001  -0.00001   2.11006
   A136       2.11163   0.00000   0.00001   0.00000   0.00001   2.11163
   A137       2.06079   0.00000   0.00000   0.00000   0.00000   2.06079
    D1        2.41547   0.00000  -0.00014   0.00005  -0.00009   2.41537
    D2       -0.63324   0.00000  -0.00001  -0.00004  -0.00005  -0.63329
    D3       -1.66796  -0.00001  -0.00018   0.00004  -0.00015  -1.66810
    D4        1.56652  -0.00001  -0.00005  -0.00005  -0.00010   1.56642
    D5        0.37278   0.00000  -0.00015   0.00004  -0.00010   0.37268
    D6       -2.67593   0.00000  -0.00001  -0.00005  -0.00006  -2.67599
    D7       -0.58706   0.00000   0.00019  -0.00003   0.00016  -0.58690
    D8        2.46860   0.00000   0.00017  -0.00005   0.00012   2.46872
    D9       -2.80014   0.00000   0.00020  -0.00002   0.00018  -2.79995
   D10        0.25553   0.00000   0.00018  -0.00004   0.00014   0.25567
   D11        1.45165   0.00000   0.00019  -0.00003   0.00016   1.45181
   D12       -1.77587  -0.00001   0.00016  -0.00005   0.00012  -1.77575
   D13        2.12127  -0.00001   0.00027  -0.00005   0.00022   2.12149
   D14       -2.28719  -0.00001   0.00040  -0.00006   0.00033  -2.28686
   D15       -0.04751   0.00001   0.00034  -0.00006   0.00028  -0.04722
   D16       -1.57137   0.00001   0.00029   0.00026   0.00055  -1.57082
   D17        2.89112   0.00000   0.00014   0.00026   0.00040   2.89153
   D18        0.55115   0.00000   0.00025   0.00026   0.00051   0.55165
   D19        0.06566   0.00001  -0.00011   0.00036   0.00025   0.06591
   D20        1.93448   0.00001  -0.00015   0.00040   0.00025   1.93473
   D21       -2.06201   0.00000  -0.00018   0.00038   0.00020  -2.06181
   D22        1.92141   0.00001   0.00001   0.00000   0.00001   1.92142
   D23       -2.23350   0.00002   0.00005   0.00001   0.00006  -2.23344
   D24       -0.11769   0.00001   0.00000   0.00003   0.00003  -0.11766
   D25        2.57301   0.00000  -0.00009   0.00046   0.00037   2.57337
   D26       -1.72285   0.00000  -0.00011   0.00046   0.00035  -1.72250
   D27        0.43606   0.00000  -0.00010   0.00047   0.00037   0.43643
   D28       -0.13816   0.00000  -0.00011   0.00011   0.00000  -0.13816
   D29        2.96263   0.00000   0.00000   0.00017   0.00016   2.96280
   D30        0.12197   0.00000   0.00027   0.00069   0.00096   0.12293
   D31        2.22557   0.00000   0.00027   0.00070   0.00097   2.22653
   D32       -1.98956   0.00000   0.00026   0.00072   0.00097  -1.98858
   D33       -0.14551   0.00000  -0.00038  -0.00080  -0.00118  -0.14670
   D34       -2.26474   0.00000  -0.00040  -0.00079  -0.00119  -2.26592
   D35        1.97134   0.00000  -0.00040  -0.00082  -0.00122   1.97012
   D36        1.14519   0.00000   0.00041  -0.00007   0.00034   1.14553
   D37       -2.98793   0.00000   0.00046  -0.00009   0.00038  -2.98756
   D38       -0.94878   0.00000   0.00042  -0.00008   0.00034  -0.94844
   D39       -2.08749   0.00000   0.00028   0.00002   0.00030  -2.08719
   D40        0.06258   0.00000   0.00033   0.00000   0.00034   0.06291
   D41        2.10173   0.00000   0.00029   0.00001   0.00030   2.10203
   D42       -1.89289   0.00000  -0.00020   0.00001  -0.00019  -1.89308
   D43        0.23853   0.00000  -0.00022   0.00003  -0.00019   0.23834
   D44        2.25756   0.00000  -0.00023   0.00003  -0.00020   2.25736
   D45        1.33099   0.00000  -0.00008  -0.00006  -0.00015   1.33085
   D46       -2.82077   0.00000  -0.00010  -0.00005  -0.00015  -2.82092
   D47       -0.80174   0.00000  -0.00011  -0.00005  -0.00016  -0.80190
   D48       -1.39091   0.00000  -0.00043  -0.00004  -0.00047  -1.39138
   D49        2.71455   0.00000  -0.00042  -0.00006  -0.00048   2.71407
   D50        0.66956   0.00000  -0.00045  -0.00006  -0.00051   0.66905
   D51        1.32148   0.00000   0.00027   0.00014   0.00041   1.32188
   D52       -0.85625   0.00000   0.00027   0.00013   0.00040  -0.85586
   D53       -2.90124   0.00000   0.00025   0.00012   0.00037  -2.90087
   D54        2.92831   0.00000   0.00057   0.00011   0.00067   2.92898
   D55       -0.25870   0.00000   0.00068   0.00017   0.00085  -0.25784
   D56        0.21375   0.00000  -0.00011  -0.00008  -0.00019   0.21356
   D57       -2.97326   0.00000   0.00001  -0.00001   0.00000  -2.97326
   D58        2.94148   0.00000  -0.00009  -0.00001  -0.00010   2.94138
   D59       -0.24109   0.00000  -0.00010  -0.00001  -0.00011  -0.24120
   D60        0.25386   0.00000   0.00007   0.00001   0.00008   0.25394
   D61       -2.92870   0.00000   0.00006   0.00000   0.00007  -2.92863
   D62        0.99663   0.00001  -0.00019   0.00005  -0.00014   0.99648
   D63       -3.08340   0.00000  -0.00018   0.00006  -0.00012  -3.08351
   D64       -1.05839   0.00000  -0.00020   0.00006  -0.00014  -1.05853
   D65       -1.14526   0.00000  -0.00026   0.00003  -0.00023  -1.14549
   D66        1.05790   0.00000  -0.00025   0.00005  -0.00020   1.05770
   D67        3.08291   0.00000  -0.00027   0.00004  -0.00023   3.08268
   D68        3.05886   0.00000  -0.00018   0.00003  -0.00015   3.05871
   D69       -1.02117   0.00000  -0.00017   0.00005  -0.00012  -1.02129
   D70        1.00384   0.00000  -0.00019   0.00005  -0.00014   1.00369
   D71        0.89597  -0.00002  -0.00052   0.00006  -0.00046   0.89551
   D72       -1.26063  -0.00001  -0.00056   0.00006  -0.00050  -1.26113
   D73        3.01177  -0.00001  -0.00053   0.00008  -0.00045   3.01132
   D74        3.00919   0.00000  -0.00047   0.00007  -0.00039   3.00880
   D75        0.85260   0.00000  -0.00051   0.00008  -0.00043   0.85216
   D76       -1.15819   0.00001  -0.00048   0.00010  -0.00038  -1.15857
   D77       -1.21856   0.00000  -0.00050   0.00004  -0.00046  -1.21902
   D78        2.90802   0.00000  -0.00055   0.00005  -0.00050   2.90752
   D79        0.89724   0.00000  -0.00052   0.00007  -0.00045   0.89679
   D80       -1.22116   0.00000   0.00018   0.00005   0.00023  -1.22093
   D81        0.92580   0.00000   0.00016   0.00006   0.00022   0.92602
   D82        2.96914   0.00000   0.00017   0.00006   0.00023   2.96937
   D83        2.82827   0.00000   0.00018   0.00005   0.00023   2.82850
   D84       -1.30796   0.00000   0.00017   0.00005   0.00023  -1.30774
   D85        0.73538   0.00000   0.00018   0.00006   0.00023   0.73561
   D86        0.81085   0.00000   0.00022   0.00006   0.00028   0.81113
   D87        2.95780   0.00000   0.00021   0.00006   0.00027   2.95808
   D88       -1.28204   0.00000   0.00022   0.00007   0.00028  -1.28176
   D89        1.46843   0.00000   0.00005  -0.00001   0.00004   1.46846
   D90       -2.69077   0.00000   0.00006  -0.00003   0.00003  -2.69074
   D91       -0.61950   0.00000   0.00005  -0.00001   0.00004  -0.61946
   D92       -0.66231   0.00000   0.00006  -0.00001   0.00005  -0.66226
   D93        1.46168   0.00000   0.00007  -0.00003   0.00005   1.46173
   D94       -2.75024   0.00000   0.00007  -0.00001   0.00006  -2.75018
   D95       -2.68015   0.00000   0.00009  -0.00004   0.00005  -2.68010
   D96       -0.55616   0.00000   0.00010  -0.00006   0.00004  -0.55611
   D97        1.51511   0.00000   0.00009  -0.00004   0.00005   1.51516
   D98       -1.22279   0.00000  -0.00027  -0.00006  -0.00033  -1.22311
   D99        1.93540   0.00000  -0.00028  -0.00007  -0.00035   1.93505
   D100       2.91034   0.00000  -0.00027  -0.00007  -0.00033   2.91001
   D101      -0.21466   0.00000  -0.00028  -0.00008  -0.00036  -0.21501
   D102       0.85431   0.00000  -0.00029  -0.00005  -0.00035   0.85397
   D103      -2.27069   0.00000  -0.00030  -0.00006  -0.00037  -2.27106
   D104      -0.98890   0.00000   0.00024   0.00000   0.00024  -0.98865
   D105      -3.07555   0.00000   0.00023   0.00001   0.00023  -3.07531
   D106       1.11369   0.00000   0.00022   0.00001   0.00023   1.11392
   D107      -3.10125   0.00000   0.00023   0.00001   0.00025  -3.10100
   D108       1.09529   0.00000   0.00022   0.00002   0.00024   1.09553
   D109      -0.99866   0.00000   0.00022   0.00002   0.00023  -0.99843
   D110       1.10427   0.00000   0.00023   0.00001   0.00024   1.10452
   D111      -0.98238   0.00000   0.00022   0.00001   0.00024  -0.98214
   D112      -3.07633   0.00000   0.00022   0.00002   0.00023  -3.07610
   D113       1.10151   0.00000   0.00015   0.00006   0.00022   1.10173
   D114      -3.08960   0.00000   0.00015   0.00006   0.00022  -3.08939
   D115      -0.99978   0.00000   0.00016   0.00006   0.00022  -0.99956
   D116      -3.05343   0.00000   0.00016   0.00005   0.00021  -3.05322
   D117      -0.96136   0.00000   0.00016   0.00004   0.00020  -0.96116
   D118       1.12847   0.00000   0.00017   0.00004   0.00021   1.12867
   D119      -0.97548   0.00000   0.00016   0.00004   0.00020  -0.97528
   D120       1.11659   0.00000   0.00016   0.00004   0.00020   1.11679
   D121      -3.07677   0.00000   0.00017   0.00004   0.00021  -3.07657
   D122      -3.12816   0.00000  -0.00002  -0.00001  -0.00003  -3.12818
   D123       0.01465   0.00000  -0.00002   0.00000  -0.00003   0.01463
   D124      -0.00297   0.00000  -0.00001   0.00000   0.00000  -0.00297
   D125       3.13984   0.00000  -0.00001   0.00001   0.00000   3.13984
   D126       3.12715   0.00000   0.00002   0.00001   0.00003   3.12718
   D127      -0.01602   0.00000   0.00004   0.00000   0.00004  -0.01598
   D128       0.00203   0.00000   0.00001   0.00000   0.00000   0.00204
   D129      -3.14114   0.00000   0.00002  -0.00001   0.00002  -3.14112
   D130       1.99993   0.00000  -0.00020  -0.00013  -0.00033   1.99961
   D131      -0.10113   0.00000  -0.00023  -0.00013  -0.00036  -0.10149
   D132      -2.18898   0.00000  -0.00021  -0.00015  -0.00036  -2.18934
   D133      -0.03426   0.00000  -0.00017  -0.00016  -0.00033  -0.03459
   D134      -2.13533   0.00000  -0.00020  -0.00016  -0.00036  -2.13569
   D135       2.06001   0.00000  -0.00018  -0.00018  -0.00035   2.05965
   D136      -2.16948   0.00000  -0.00020  -0.00017  -0.00037  -2.16985
   D137       2.01264   0.00000  -0.00023  -0.00017  -0.00040   2.01224
   D138      -0.07521   0.00000  -0.00021  -0.00019  -0.00039  -0.07561
   D139      -2.04949   0.00000  -0.00003  -0.00030  -0.00034  -2.04983
   D140       2.18565   0.00000  -0.00001  -0.00027  -0.00028   2.18537
   D141       0.02160   0.00000  -0.00001  -0.00027  -0.00029   0.02132
   D142      -0.04985   0.00000  -0.00005  -0.00030  -0.00036  -0.05020
   D143      -2.09790   0.00000  -0.00003  -0.00027  -0.00030  -2.09819
   D144       2.02124   0.00000  -0.00003  -0.00028  -0.00031   2.02094
   D145       2.09111   0.00000  -0.00003  -0.00029  -0.00032   2.09080
   D146       0.04306   0.00000   0.00000  -0.00025  -0.00026   0.04281
   D147      -2.12098   0.00000  -0.00001  -0.00026  -0.00027  -2.12125
   D148       3.07136   0.00000  -0.00002  -0.00001  -0.00004   3.07133
   D149      -0.04659   0.00000  -0.00001  -0.00003  -0.00004  -0.04663
   D150       0.01200   0.00000   0.00000   0.00000   0.00000   0.01200
   D151      -3.10595   0.00000   0.00000  -0.00001   0.00000  -3.10595
   D152      -3.06940   0.00000   0.00004   0.00002   0.00006  -3.06934
   D153       0.06295   0.00000   0.00005   0.00000   0.00005   0.06299
   D154      -0.01174   0.00000   0.00002   0.00000   0.00002  -0.01172
   D155       3.12061   0.00000   0.00002  -0.00002   0.00000   3.12061
   D156       0.10776   0.00000   0.00033   0.00057   0.00091   0.10866
   D157       2.16022   0.00000   0.00032   0.00052   0.00084   2.16105
   D158      -1.95988   0.00000   0.00033   0.00054   0.00086  -1.95901
   D159       2.20411   0.00000   0.00036   0.00059   0.00095   2.20506
   D160      -2.02661   0.00000   0.00035   0.00053   0.00088  -2.02573
   D161       0.13648   0.00000   0.00035   0.00055   0.00091   0.13739
   D162      -1.97292   0.00000   0.00035   0.00060   0.00095  -1.97197
   D163       0.07954   0.00000   0.00034   0.00054   0.00088   0.08042
   D164       2.24263   0.00000   0.00034   0.00056   0.00090   2.24354
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13807   0.00000   0.00000   0.00000   0.00000  -3.13807
   D167      -3.14093   0.00000   0.00000  -0.00001   0.00000  -3.14093
   D168       0.00230   0.00000   0.00000  -0.00001   0.00000   0.00230
   D169      -0.00001   0.00000   0.00000   0.00000   0.00000  -0.00001
   D170       3.13972   0.00000   0.00000   0.00000   0.00000   3.13972
   D171      -3.14003   0.00000  -0.00002   0.00000  -0.00001  -3.14004
   D172      -0.00030   0.00000  -0.00002   0.00000  -0.00001  -0.00031
   D173      -0.00158   0.00000  -0.00001  -0.00001  -0.00002  -0.00160
   D174      -3.13740   0.00000  -0.00001  -0.00001  -0.00002  -3.13742
   D175       3.11626   0.00000  -0.00002   0.00001  -0.00001   3.11624
   D176      -0.01956   0.00000  -0.00002   0.00000  -0.00002  -0.01958
   D177       0.00112   0.00000  -0.00002   0.00000  -0.00003   0.00110
   D178      -3.14076   0.00000  -0.00003  -0.00001  -0.00004  -3.14079
   D179      -3.13132   0.00000  -0.00003   0.00002  -0.00001  -3.13133
   D180       0.00999   0.00000  -0.00003   0.00001  -0.00002   0.00997
   D181       0.00016   0.00000   0.00000   0.00000   0.00000   0.00017
   D182      -3.14033   0.00000   0.00000   0.00000   0.00000  -3.14033
   D183       3.14012   0.00000   0.00000   0.00000   0.00000   3.14012
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00110   0.00000   0.00000   0.00000   0.00000  -0.00110
   D186       3.13940   0.00000   0.00000   0.00000   0.00000   3.13940
   D187      -3.14083   0.00000   0.00000   0.00000   0.00000  -3.14083
   D188      -0.00033   0.00000   0.00000   0.00000   0.00000  -0.00033
   D189       3.09258   0.00000   0.00000   0.00000   0.00000   3.09259
   D190      -0.00920   0.00000   0.00001   0.00000   0.00001  -0.00919
   D191      -0.05480   0.00000   0.00000   0.00001   0.00001  -0.05479
   D192       3.12660   0.00000   0.00001   0.00001   0.00001   3.12662
   D193      -3.09232   0.00000   0.00001   0.00000   0.00002  -3.09230
   D194       0.00943   0.00000   0.00001   0.00000   0.00001   0.00944
   D195       0.04957   0.00000   0.00002   0.00001   0.00003   0.04959
   D196      -3.13187   0.00000   0.00001   0.00001   0.00002  -3.13185
         Item               Value     Threshold  Converged?
 Maximum Force            0.000029     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.004967     0.001800     NO 
 RMS     Displacement     0.000923     0.001200     YES
 Predicted change in Energy=-2.585745D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.288608   -1.771249   -0.559405
      2         15           0       -0.417195   -1.250673    2.560384
      3          8           0        0.127683   -0.993086    1.054465
      4          8           0        3.804518   -0.377457   -0.523556
      5          8           0        7.189261   -0.349230   -0.653127
      6          8           0       -4.074065   -2.489997   -1.486832
      7          8           0       -3.234081   -2.339115    0.737152
      8          8           0       -0.908816   -2.751893    2.529881
      9          8           0        0.952211   -1.308374    3.343404
     10          8           0        2.897004    0.067562    1.507486
     11          8           0       -1.435369   -0.273252    2.924541
     12          7           0       -1.756319   -1.626287   -1.142451
     13          7           0        1.841003    0.797213   -0.476504
     14          7           0       -5.421064    3.691586   -0.249622
     15          6           0       -0.452664    0.040494    0.300036
     16          6           0        0.592998    1.193031    0.134626
     17          6           0       -0.922612   -0.461086   -1.086250
     18          6           0       -1.212480   -2.743129   -1.886127
     19          6           0       -0.066593    2.362780   -0.619716
     20          6           0       -0.114005   -3.551046   -1.174220
     21          6           0        0.688984    3.632897   -0.448901
     22          6           0        4.978684   -0.865383    0.148466
     23          6           0       -3.835119   -0.206302   -0.461295
     24          6           0       -0.721991   -4.590887   -0.258377
     25          6           0        0.768054   -4.214415   -2.211508
     26          6           0        5.491593   -2.055422   -0.669723
     27          6           0        2.809324    0.160757    0.269063
     28          6           0        6.089339    0.193313    0.078357
     29          6           0        6.844946   -1.619466   -1.216623
     30          6           0        0.700159    4.281960    0.792262
     31          6           0        1.377272    4.200919   -1.526387
     32          6           0       -4.362711    0.428770   -1.598890
     33          6           0       -3.885465    0.491355    0.758376
     34          6           0        1.393484    5.479940    0.951798
     35          6           0        2.069392    5.400515   -1.364167
     36          6           0       -4.902768    1.698169   -1.545232
     37          6           0       -4.420020    1.763586    0.844868
     38          6           0        2.079293    6.041233   -0.125841
     39          6           0       -4.940059    2.406351   -0.311121
     40          1           0       -1.336674    0.467637    0.866491
     41          1           0        0.849467    1.558596    1.177918
     42          1           0       -0.005379   -0.645913   -1.714763
     43          1           0       -1.492778    0.402333   -1.546879
     44          1           0       -2.060394   -3.444403   -2.147634
     45          1           0       -0.795114   -2.357008   -2.862252
     46          1           0       -0.166310    2.117722   -1.710764
     47          1           0       -1.103423    2.492495   -0.205283
     48          1           0        0.519042   -2.851550   -0.556551
     49          1           0        1.849402    0.646401   -1.459514
     50          1           0        4.734149   -1.146458    1.205900
     51          1           0       -1.407085   -4.108704    0.482552
     52          1           0        0.081362   -5.124531    0.304396
     53          1           0       -1.302930   -5.343826   -0.844170
     54          1           0        1.291609   -3.448522   -2.832787
     55          1           0        1.537362   -4.848375   -1.708278
     56          1           0        0.161723   -4.865213   -2.886839
     57          1           0        4.781926   -2.302534   -1.497748
     58          1           0        5.591544   -2.954837   -0.014800
     59          1           0        6.477815    0.454207    1.095534
     60          1           0        5.744622    1.116181   -0.454987
     61          1           0        7.668282   -2.323088   -0.930904
     62          1           0        6.823895   -1.494886   -2.330053
     63          1           0        0.159536    3.841922    1.644129
     64          1           0        1.374833    3.700001   -2.505729
     65          1           0       -4.363124   -0.117620   -2.560091
     66          1           0       -3.496332    0.013033    1.682173
     67          1           0        1.400429    5.982153    1.930499
     68          1           0        2.609578    5.839854   -2.215643
     69          1           0       -5.309102    2.158595   -2.457750
     70          1           0       -4.439434    2.275081    1.819443
     71          1           0        2.627125    6.986220    0.001718
     72          1           0       -1.827903   -2.902543    2.282580
     73          1           0        1.755360   -1.137277    2.843734
     74          1           0       -5.593239    4.090400    0.640413
     75          1           0       -5.938498    4.042087   -1.017443
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0992041      0.0669489      0.0491819
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2744.0100366120 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692685581709     A.U. after    9 cycles
             Convg  =    0.8931D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000011638   -0.000002632    0.000009423
      2       15          -0.000010342   -0.000011176   -0.000006578
      3        8          -0.000004226   -0.000000484    0.000014930
      4        8          -0.000007953   -0.000008002   -0.000000866
      5        8          -0.000001603    0.000003828    0.000005340
      6        8           0.000008208    0.000001378   -0.000008434
      7        8           0.000001068    0.000004950    0.000001472
      8        8           0.000001354    0.000004945    0.000011273
      9        8           0.000009414    0.000014091   -0.000009261
     10        8          -0.000004421   -0.000003787   -0.000004610
     11        8           0.000007950    0.000000798   -0.000001738
     12        7           0.000003337   -0.000000926   -0.000005155
     13        7          -0.000003249    0.000006609    0.000008778
     14        7          -0.000002430   -0.000007073   -0.000000301
     15        6          -0.000006853    0.000004196   -0.000008307
     16        6          -0.000000722   -0.000001246   -0.000004157
     17        6           0.000011296   -0.000004725    0.000006401
     18        6          -0.000002965   -0.000001398   -0.000000474
     19        6           0.000003959    0.000003129   -0.000003071
     20        6          -0.000002520   -0.000002007   -0.000001750
     21        6          -0.000001758    0.000000013    0.000001021
     22        6           0.000006275    0.000003997   -0.000001199
     23        6          -0.000000237   -0.000004409   -0.000000490
     24        6           0.000002216    0.000004057    0.000004425
     25        6          -0.000000932   -0.000000303   -0.000003056
     26        6          -0.000000780   -0.000000090    0.000003587
     27        6           0.000006493    0.000004876   -0.000000869
     28        6           0.000000305    0.000000237   -0.000003300
     29        6           0.000002596   -0.000003238   -0.000000913
     30        6          -0.000000306   -0.000000279    0.000002802
     31        6          -0.000000019    0.000000347   -0.000003573
     32        6           0.000001542   -0.000000310    0.000000193
     33        6          -0.000000667    0.000005683   -0.000003295
     34        6          -0.000000874   -0.000000816    0.000002107
     35        6          -0.000001507   -0.000001517   -0.000000661
     36        6           0.000001433    0.000001859   -0.000004324
     37        6           0.000000068   -0.000003085    0.000000372
     38        6          -0.000001428   -0.000001327   -0.000000610
     39        6          -0.000000412    0.000004437    0.000003012
     40        1          -0.000004980   -0.000001949    0.000002143
     41        1           0.000000820    0.000000577    0.000001228
     42        1          -0.000002642    0.000000566   -0.000002396
     43        1           0.000000089    0.000001589   -0.000000150
     44        1           0.000001634    0.000000459    0.000000624
     45        1          -0.000000907   -0.000000068   -0.000000776
     46        1           0.000001815    0.000001119    0.000001126
     47        1           0.000001109    0.000000330   -0.000000746
     48        1           0.000000406   -0.000002585   -0.000000294
     49        1          -0.000000262   -0.000003763   -0.000004124
     50        1          -0.000000231   -0.000000929   -0.000000136
     51        1          -0.000000125   -0.000000479    0.000003356
     52        1           0.000000666    0.000001802    0.000000542
     53        1           0.000000440    0.000001021    0.000000445
     54        1          -0.000000857   -0.000000392   -0.000000982
     55        1          -0.000000736    0.000001130   -0.000000672
     56        1           0.000000281    0.000000538   -0.000001040
     57        1           0.000000664   -0.000000252   -0.000000486
     58        1          -0.000000214   -0.000001237    0.000000366
     59        1          -0.000000293   -0.000000491   -0.000001240
     60        1           0.000001829    0.000000026   -0.000000940
     61        1          -0.000000781   -0.000000365   -0.000000544
     62        1           0.000000572   -0.000000448    0.000000991
     63        1           0.000000572    0.000001009    0.000000963
     64        1           0.000000066    0.000000047   -0.000000393
     65        1          -0.000000493    0.000000883   -0.000000271
     66        1           0.000000206    0.000000109    0.000003330
     67        1          -0.000000156   -0.000000285    0.000000208
     68        1           0.000000010   -0.000000284   -0.000000472
     69        1           0.000000316   -0.000000321   -0.000000220
     70        1          -0.000000073    0.000000972    0.000001117
     71        1          -0.000000179   -0.000000082    0.000000273
     72        1           0.000001522   -0.000002800   -0.000003206
     73        1          -0.000002291   -0.000005506    0.000002941
     74        1           0.000001179   -0.000000279    0.000000664
     75        1           0.000001354   -0.000000261    0.000000626
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014930 RMS     0.000003637

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000015136 RMS     0.000002835
 Search for a local minimum.
 Step number  59 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
                                                     55   56   57   58   59
 DE= -4.06D-08 DEPred=-2.59D-08 R= 1.57D+00
 Trust test= 1.57D+00 RLast= 5.08D-03 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00028   0.00102   0.00132   0.00225   0.00263
     Eigenvalues ---    0.00298   0.00316   0.00363   0.00414   0.00426
     Eigenvalues ---    0.00662   0.00840   0.00890   0.01029   0.01138
     Eigenvalues ---    0.01319   0.01412   0.01553   0.01561   0.01675
     Eigenvalues ---    0.01908   0.01950   0.01998   0.02061   0.02116
     Eigenvalues ---    0.02152   0.02155   0.02156   0.02156   0.02157
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02159   0.02160
     Eigenvalues ---    0.02162   0.02164   0.02188   0.02246   0.02402
     Eigenvalues ---    0.02694   0.02966   0.03407   0.03604   0.04013
     Eigenvalues ---    0.04171   0.04261   0.04607   0.04680   0.04762
     Eigenvalues ---    0.04887   0.05097   0.05114   0.05177   0.05349
     Eigenvalues ---    0.05419   0.05486   0.05586   0.05607   0.05622
     Eigenvalues ---    0.05677   0.05688   0.05726   0.05766   0.05883
     Eigenvalues ---    0.05950   0.06291   0.06574   0.06636   0.06682
     Eigenvalues ---    0.07265   0.07413   0.08497   0.08619   0.09377
     Eigenvalues ---    0.10135   0.10421   0.10674   0.10871   0.11168
     Eigenvalues ---    0.11561   0.11656   0.11680   0.11810   0.12290
     Eigenvalues ---    0.12856   0.13537   0.13768   0.13981   0.15145
     Eigenvalues ---    0.15491   0.15777   0.15950   0.15954   0.15973
     Eigenvalues ---    0.15994   0.15997   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16004   0.16005   0.16009   0.16027   0.16034
     Eigenvalues ---    0.16049   0.16093   0.16155   0.16176   0.16340
     Eigenvalues ---    0.16449   0.16961   0.17815   0.18122   0.18419
     Eigenvalues ---    0.20043   0.20642   0.20996   0.21507   0.21999
     Eigenvalues ---    0.22001   0.22013   0.22100   0.22401   0.22643
     Eigenvalues ---    0.22978   0.23447   0.23600   0.23846   0.24540
     Eigenvalues ---    0.24733   0.24969   0.25001   0.25094   0.25828
     Eigenvalues ---    0.26586   0.27515   0.29109   0.29253   0.29891
     Eigenvalues ---    0.30389   0.30967   0.31174   0.32316   0.32808
     Eigenvalues ---    0.33122   0.33524   0.33821   0.33918   0.33996
     Eigenvalues ---    0.34079   0.34105   0.34143   0.34176   0.34214
     Eigenvalues ---    0.34223   0.34225   0.34239   0.34291   0.34350
     Eigenvalues ---    0.34372   0.34386   0.34426   0.34494   0.34540
     Eigenvalues ---    0.34730   0.34845   0.35089   0.35120   0.35163
     Eigenvalues ---    0.35184   0.35199   0.35239   0.35259   0.35273
     Eigenvalues ---    0.35278   0.35494   0.36036   0.36229   0.36458
     Eigenvalues ---    0.39031   0.39292   0.40364   0.42065   0.42115
     Eigenvalues ---    0.42396   0.42957   0.43649   0.44390   0.45460
     Eigenvalues ---    0.45704   0.45753   0.46040   0.46176   0.46393
     Eigenvalues ---    0.46422   0.46487   0.46528   0.46706   0.47151
     Eigenvalues ---    0.47286   0.48152   0.49352   0.49529   0.50592
     Eigenvalues ---    0.51269   0.52479   0.55968   0.56715   0.62671
     Eigenvalues ---    0.66584   0.74265   0.75596   0.81974   0.84929
     Eigenvalues ---    0.91794   0.95460   0.96778   1.905271000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    59   58   57   56   55
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      1.32726      0.05316     -0.64120      0.15457      0.10621
 Iteration  1 RMS(Cart)=  0.00039966 RMS(Int)=  0.00000014
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66824   0.00001   0.00001   0.00001   0.00002   2.66826
    R2        2.67682   0.00000   0.00003   0.00000   0.00003   2.67685
    R3        3.11023   0.00000  -0.00002   0.00000  -0.00001   3.11022
    R4        3.13795   0.00000   0.00000   0.00000   0.00000   3.13795
    R5        3.06522  -0.00001   0.00001  -0.00002  -0.00001   3.06522
    R6        2.98570   0.00000  -0.00001   0.00000   0.00000   2.98569
    R7        2.98297  -0.00001  -0.00001   0.00000  -0.00001   2.98295
    R8        2.75449   0.00000   0.00001   0.00000   0.00001   2.75450
    R9        2.65522   0.00000   0.00000  -0.00001  -0.00001   2.65521
   R10        2.71776  -0.00001   0.00001   0.00000   0.00001   2.71777
   R11        2.61051   0.00000  -0.00001   0.00000  -0.00001   2.61051
   R12        2.69857   0.00000   0.00000   0.00000   0.00000   2.69857
   R13        2.70540   0.00000   0.00000   0.00000   0.00000   2.70540
   R14        1.82099   0.00000   0.00000   0.00000   0.00000   1.82099
   R15        1.81649   0.00000  -0.00001   0.00000  -0.00001   1.81648
   R16        2.35274   0.00000   0.00001   0.00000   0.00001   2.35275
   R17        2.70958   0.00000  -0.00001   0.00000  -0.00001   2.70957
   R18        2.73596   0.00000  -0.00001   0.00001   0.00000   2.73597
   R19        2.73042   0.00000  -0.00002   0.00000  -0.00002   2.73040
   R20        2.60384  -0.00001  -0.00004   0.00000  -0.00004   2.60380
   R21        1.87942   0.00000  -0.00001   0.00000  -0.00001   1.87941
   R22        2.59587   0.00001   0.00002   0.00000   0.00001   2.59588
   R23        1.87155   0.00000   0.00000   0.00000   0.00000   1.87156
   R24        1.87086   0.00000   0.00000   0.00000   0.00000   1.87087
   R25        2.95735   0.00000   0.00002  -0.00001   0.00001   2.95736
   R26        2.92403   0.00000   0.00002  -0.00001   0.00001   2.92403
   R27        2.14198   0.00000   0.00000   0.00000   0.00000   2.14198
   R28        2.91067   0.00000   0.00000   0.00000   0.00000   2.91067
   R29        2.14455   0.00000   0.00000   0.00000   0.00000   2.14454
   R30        2.13004   0.00000   0.00000   0.00001   0.00001   2.13004
   R31        2.14028   0.00000   0.00000   0.00000  -0.00001   2.14028
   R32        2.90686   0.00000   0.00000   0.00001   0.00001   2.90686
   R33        2.13725   0.00000   0.00000   0.00000   0.00000   2.13726
   R34        2.13472   0.00000   0.00000   0.00000   0.00000   2.13473
   R35        2.81136   0.00001   0.00000   0.00001   0.00001   2.81137
   R36        2.12153   0.00000   0.00000   0.00000   0.00000   2.12154
   R37        2.12424   0.00000   0.00001   0.00000   0.00000   2.12424
   R38        2.85948   0.00001   0.00000   0.00003   0.00003   2.85951
   R39        2.86220   0.00001   0.00000   0.00002   0.00002   2.86222
   R40        2.13092   0.00000   0.00000   0.00000   0.00000   2.13092
   R41        2.64689   0.00000   0.00000   0.00001   0.00001   2.64690
   R42        2.64384   0.00000   0.00000   0.00000   0.00001   2.64384
   R43        2.89610   0.00000   0.00000   0.00000   0.00000   2.89609
   R44        2.90263   0.00000   0.00000   0.00001   0.00001   2.90263
   R45        2.11866   0.00000  -0.00001   0.00000  -0.00001   2.11865
   R46        2.65625   0.00000   0.00001   0.00000   0.00001   2.65627
   R47        2.65697   0.00000  -0.00001   0.00000  -0.00001   2.65696
   R48        2.11348   0.00000   0.00000   0.00000   0.00001   2.11348
   R49        2.11013   0.00000   0.00000   0.00000   0.00000   2.11013
   R50        2.11072   0.00000   0.00000   0.00000   0.00000   2.11072
   R51        2.10998   0.00000   0.00000   0.00000   0.00000   2.10998
   R52        2.11022   0.00000   0.00000   0.00000   0.00000   2.11023
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87879   0.00000  -0.00001   0.00001   0.00001   2.87880
   R55        2.11305   0.00000   0.00000   0.00000   0.00000   2.11304
   R56        2.11097   0.00000   0.00000   0.00000   0.00000   2.11097
   R57        2.11584   0.00000   0.00000  -0.00001   0.00000   2.11584
   R58        2.11698   0.00000   0.00000   0.00000   0.00000   2.11698
   R59        2.11666   0.00000   0.00000   0.00000  -0.00001   2.11666
   R60        2.11758   0.00000   0.00000   0.00000   0.00000   2.11758
   R61        2.63297   0.00000   0.00000   0.00001   0.00000   2.63297
   R62        2.08006   0.00000   0.00000   0.00000   0.00000   2.08006
   R63        2.63505   0.00000   0.00000   0.00001   0.00001   2.63506
   R64        2.07873   0.00000   0.00000   0.00000   0.00000   2.07873
   R65        2.60886   0.00000  -0.00001   0.00000  -0.00001   2.60885
   R66        2.08937   0.00000   0.00000   0.00000   0.00000   2.08937
   R67        2.61289   0.00000   0.00001   0.00000   0.00001   2.61290
   R68        2.09889   0.00000   0.00001   0.00000   0.00001   2.09889
   R69        2.63662   0.00000   0.00000   0.00001   0.00001   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63484   0.00000   0.00000   0.00000   0.00000   2.63485
   R72        2.07855   0.00000   0.00000   0.00000   0.00000   2.07855
   R73        2.68975   0.00001   0.00001   0.00000   0.00001   2.68977
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68574   0.00000  -0.00001   0.00000  -0.00001   2.68573
   R76        2.08024   0.00000   0.00000   0.00000   0.00000   2.08025
   R77        2.07818   0.00000   0.00000   0.00000   0.00000   2.07818
    A1        2.00265   0.00000  -0.00001   0.00001   0.00000   2.00265
    A2        1.90715  -0.00001  -0.00002   0.00000  -0.00002   1.90714
    A3        1.91289   0.00000   0.00000  -0.00001  -0.00001   1.91288
    A4        1.90046   0.00000  -0.00001   0.00001   0.00000   1.90046
    A5        1.91389   0.00000   0.00000  -0.00001   0.00000   1.91389
    A6        1.81763   0.00001   0.00003   0.00000   0.00003   1.81766
    A7        1.81058   0.00001   0.00002   0.00006   0.00008   1.81065
    A8        1.74662   0.00000   0.00008  -0.00003   0.00005   1.74667
    A9        1.93918   0.00000  -0.00002  -0.00001  -0.00002   1.93915
   A10        1.81809  -0.00001   0.00002  -0.00003  -0.00001   1.81809
   A11        2.00933  -0.00001  -0.00004  -0.00003  -0.00007   2.00926
   A12        2.10200   0.00001  -0.00004   0.00005   0.00001   2.10200
   A13        2.06753  -0.00002  -0.00001   0.00000  -0.00001   2.06752
   A14        2.04007  -0.00001   0.00000  -0.00002  -0.00003   2.04004
   A15        1.93207   0.00000   0.00000  -0.00004  -0.00003   1.93203
   A16        2.03787   0.00000   0.00000  -0.00001  -0.00001   2.03787
   A17        2.04934   0.00000   0.00002   0.00000   0.00002   2.04935
   A18        2.21306   0.00001  -0.00003   0.00000  -0.00003   2.21303
   A19        2.05300  -0.00001   0.00002   0.00000   0.00002   2.05301
   A20        2.01373  -0.00001   0.00001   0.00000   0.00001   2.01374
   A21        2.09980   0.00001   0.00005   0.00002   0.00006   2.09987
   A22        2.05657  -0.00001   0.00005   0.00001   0.00005   2.05662
   A23        2.04748   0.00000   0.00009   0.00001   0.00010   2.04758
   A24        2.06902   0.00000  -0.00001   0.00000  -0.00001   2.06901
   A25        2.07092   0.00000  -0.00001   0.00000  -0.00001   2.07090
   A26        2.05280   0.00000  -0.00001   0.00000  -0.00001   2.05278
   A27        1.89918   0.00001   0.00003  -0.00001   0.00002   1.89921
   A28        1.94770   0.00000   0.00003   0.00001   0.00004   1.94774
   A29        1.90816  -0.00001  -0.00001   0.00000  -0.00002   1.90815
   A30        1.92513  -0.00001  -0.00001   0.00001   0.00000   1.92513
   A31        1.87172   0.00000  -0.00002  -0.00002  -0.00004   1.87168
   A32        1.91030   0.00000  -0.00002   0.00001  -0.00001   1.91029
   A33        2.00433   0.00001  -0.00001   0.00001   0.00000   2.00434
   A34        1.95065   0.00000   0.00001   0.00000   0.00001   1.95066
   A35        1.85655   0.00000   0.00002   0.00001   0.00003   1.85658
   A36        1.90174   0.00000   0.00000   0.00000   0.00000   1.90174
   A37        1.86614   0.00000  -0.00003  -0.00001  -0.00004   1.86610
   A38        1.87798   0.00000   0.00000   0.00000   0.00000   1.87798
   A39        2.06591   0.00001   0.00001   0.00000   0.00002   2.06593
   A40        1.89446   0.00000   0.00000   0.00000   0.00000   1.89446
   A41        1.88689   0.00000   0.00000   0.00000   0.00000   1.88689
   A42        1.88134   0.00000   0.00000  -0.00001  -0.00001   1.88133
   A43        1.84435   0.00000   0.00001   0.00000   0.00001   1.84436
   A44        1.88376   0.00000  -0.00002   0.00001  -0.00002   1.88375
   A45        2.02158   0.00000   0.00001   0.00000   0.00002   2.02160
   A46        1.89174   0.00000  -0.00001  -0.00001  -0.00002   1.89173
   A47        1.89543   0.00000   0.00000   0.00001   0.00001   1.89544
   A48        1.89307   0.00000   0.00001  -0.00001   0.00000   1.89306
   A49        1.89188   0.00000  -0.00001   0.00000   0.00000   1.89187
   A50        1.86412   0.00000   0.00000   0.00000   0.00000   1.86412
   A51        1.95482   0.00000   0.00000  -0.00001  -0.00002   1.95480
   A52        1.92647   0.00000   0.00000   0.00000   0.00000   1.92647
   A53        1.87765   0.00000  -0.00001   0.00000  -0.00001   1.87764
   A54        1.92096   0.00000   0.00000   0.00001   0.00001   1.92097
   A55        1.90456   0.00000   0.00001   0.00000   0.00001   1.90457
   A56        1.87712   0.00000   0.00000   0.00000   0.00000   1.87712
   A57        1.93276   0.00000   0.00000   0.00000   0.00000   1.93277
   A58        1.90599   0.00000  -0.00001   0.00000  -0.00001   1.90599
   A59        1.90561   0.00000   0.00000  -0.00001  -0.00002   1.90560
   A60        1.92572   0.00000   0.00001   0.00001   0.00002   1.92574
   A61        1.89686   0.00000   0.00000   0.00000   0.00000   1.89687
   A62        1.89640   0.00000   0.00000   0.00000   0.00000   1.89640
   A63        2.09603   0.00000   0.00000  -0.00001   0.00000   2.09602
   A64        2.10372   0.00000   0.00000   0.00000   0.00000   2.10373
   A65        2.08332   0.00000   0.00000   0.00000   0.00000   2.08332
   A66        1.86212   0.00000   0.00002  -0.00003  -0.00001   1.86211
   A67        1.91259   0.00000  -0.00006   0.00004  -0.00001   1.91257
   A68        1.92592   0.00000   0.00002  -0.00002  -0.00001   1.92591
   A69        1.84299   0.00000   0.00000  -0.00001  -0.00001   1.84298
   A70        1.96260   0.00000   0.00001   0.00000   0.00001   1.96261
   A71        1.95364   0.00000   0.00001   0.00001   0.00002   1.95366
   A72        2.09615   0.00000  -0.00003   0.00001  -0.00003   2.09612
   A73        2.13019   0.00000   0.00003  -0.00001   0.00002   2.13021
   A74        2.05379   0.00000   0.00000   0.00000   0.00000   2.05379
   A75        1.92924   0.00000   0.00000   0.00001   0.00001   1.92925
   A76        1.92238   0.00000   0.00000   0.00001   0.00001   1.92239
   A77        1.93349   0.00000   0.00000   0.00000   0.00001   1.93350
   A78        1.88900   0.00000   0.00000  -0.00001   0.00000   1.88899
   A79        1.89597   0.00000  -0.00001   0.00000  -0.00001   1.89596
   A80        1.89268   0.00000   0.00000  -0.00001  -0.00001   1.89268
   A81        1.93234   0.00000  -0.00001   0.00000   0.00000   1.93233
   A82        1.91902   0.00000   0.00000   0.00001   0.00000   1.91902
   A83        1.93176   0.00000   0.00000   0.00000   0.00000   1.93177
   A84        1.89350   0.00000   0.00000   0.00000   0.00000   1.89350
   A85        1.89423   0.00000   0.00000   0.00000   0.00000   1.89423
   A86        1.89200   0.00000   0.00000   0.00000   0.00000   1.89200
   A87        1.84083   0.00000   0.00000  -0.00002  -0.00002   1.84082
   A88        1.93322   0.00000   0.00001   0.00001   0.00002   1.93324
   A89        1.92000   0.00000   0.00000  -0.00002  -0.00002   1.91998
   A90        1.94037   0.00000   0.00001   0.00001   0.00002   1.94039
   A91        1.94057   0.00000   0.00000   0.00000   0.00000   1.94057
   A92        1.88915   0.00000  -0.00001   0.00001   0.00000   1.88915
   A93        2.08384   0.00000   0.00002  -0.00001   0.00001   2.08385
   A94        1.95603   0.00000   0.00000   0.00000   0.00001   1.95603
   A95        2.24247   0.00000  -0.00001   0.00000  -0.00001   2.24246
   A96        1.89490   0.00000   0.00000  -0.00002  -0.00002   1.89489
   A97        1.86151   0.00000   0.00001  -0.00004  -0.00004   1.86147
   A98        1.88192   0.00000  -0.00001   0.00005   0.00004   1.88196
   A99        1.94983   0.00000  -0.00001   0.00004   0.00003   1.94985
   A100       1.94662   0.00000   0.00001  -0.00002  -0.00001   1.94661
   A101       1.92551   0.00000   0.00000   0.00000   0.00000   1.92552
   A102       1.90315   0.00000   0.00000  -0.00003  -0.00003   1.90312
   A103       1.85477   0.00000   0.00001  -0.00004  -0.00004   1.85474
   A104       1.87231   0.00000  -0.00001   0.00005   0.00004   1.87236
   A105       1.96240   0.00000   0.00000   0.00003   0.00004   1.96243
   A106       1.95179   0.00000   0.00000  -0.00002  -0.00002   1.95176
   A107       1.91464   0.00000   0.00000   0.00001   0.00001   1.91465
   A108       2.09886   0.00000   0.00000   0.00000   0.00000   2.09886
   A109       2.09049   0.00000   0.00000   0.00000  -0.00001   2.09048
   A110       2.09384   0.00000   0.00000   0.00000   0.00000   2.09384
   A111       2.09887   0.00000   0.00000   0.00000   0.00000   2.09887
   A112       2.09404   0.00000   0.00000   0.00000   0.00000   2.09404
   A113       2.09027   0.00000   0.00000   0.00000   0.00000   2.09027
   A114       2.13035   0.00000   0.00000   0.00000   0.00000   2.13035
   A115       2.07196   0.00000  -0.00001   0.00000  -0.00001   2.07196
   A116       2.08064   0.00000   0.00001   0.00000   0.00001   2.08065
   A117       2.12312   0.00000   0.00000   0.00000   0.00000   2.12312
   A118       2.08895   0.00000   0.00001   0.00001   0.00001   2.08896
   A119       2.07108   0.00000  -0.00001   0.00000  -0.00001   2.07107
   A120       2.09676   0.00000   0.00000   0.00000   0.00000   2.09676
   A121       2.09156   0.00000   0.00000   0.00000   0.00000   2.09157
   A122       2.09486   0.00000   0.00000   0.00000   0.00000   2.09485
   A123       2.09691   0.00000   0.00000   0.00000   0.00000   2.09691
   A124       2.09131   0.00000   0.00000   0.00000   0.00000   2.09131
   A125       2.09496   0.00000   0.00000   0.00000   0.00000   2.09497
   A126       2.09605   0.00000   0.00000   0.00000   0.00000   2.09605
   A127       2.09113   0.00000   0.00001   0.00000   0.00001   2.09114
   A128       2.09598   0.00000  -0.00001   0.00000  -0.00001   2.09598
   A129       2.10217   0.00000   0.00000   0.00000   0.00000   2.10217
   A130       2.08258   0.00000  -0.00001   0.00000  -0.00001   2.08257
   A131       2.09844   0.00000   0.00001   0.00000   0.00001   2.09845
   A132       2.09164   0.00000   0.00000   0.00000   0.00000   2.09164
   A133       2.09550   0.00000   0.00000   0.00000   0.00000   2.09550
   A134       2.09604   0.00000   0.00000   0.00000   0.00000   2.09604
   A135       2.11006   0.00000  -0.00001   0.00000  -0.00001   2.11005
   A136       2.11163   0.00000   0.00001   0.00000   0.00001   2.11164
   A137       2.06079   0.00000   0.00000   0.00000   0.00000   2.06079
    D1        2.41537   0.00000  -0.00008  -0.00003  -0.00010   2.41527
    D2       -0.63329   0.00000  -0.00004  -0.00002  -0.00006  -0.63334
    D3       -1.66810   0.00000  -0.00010  -0.00002  -0.00011  -1.66822
    D4        1.56642   0.00000  -0.00006  -0.00001  -0.00007   1.56635
    D5        0.37268   0.00000  -0.00008  -0.00002  -0.00010   0.37257
    D6       -2.67599   0.00000  -0.00004  -0.00001  -0.00005  -2.67604
    D7       -0.58690   0.00000   0.00009   0.00002   0.00010  -0.58680
    D8        2.46872   0.00000   0.00003   0.00002   0.00005   2.46877
    D9       -2.79995   0.00000   0.00009   0.00002   0.00011  -2.79984
   D10        0.25567   0.00000   0.00004   0.00002   0.00006   0.25573
   D11        1.45181   0.00000   0.00008   0.00001   0.00010   1.45190
   D12       -1.77575   0.00000   0.00003   0.00001   0.00004  -1.77571
   D13        2.12149  -0.00001   0.00004  -0.00008  -0.00004   2.12145
   D14       -2.28686  -0.00001   0.00010  -0.00011  -0.00001  -2.28687
   D15       -0.04722   0.00000   0.00009  -0.00008   0.00001  -0.04721
   D16       -1.57082   0.00000   0.00032   0.00000   0.00032  -1.57050
   D17        2.89153   0.00000   0.00023   0.00002   0.00025   2.89177
   D18        0.55165   0.00000   0.00029   0.00001   0.00030   0.55196
   D19        0.06591   0.00000   0.00036   0.00032   0.00068   0.06659
   D20        1.93473   0.00001   0.00041   0.00036   0.00077   1.93550
   D21       -2.06181   0.00000   0.00035   0.00032   0.00067  -2.06114
   D22        1.92142   0.00001   0.00000   0.00000   0.00000   1.92142
   D23       -2.23344   0.00001   0.00004   0.00000   0.00004  -2.23339
   D24       -0.11766   0.00001   0.00002   0.00002   0.00004  -0.11762
   D25        2.57337   0.00000  -0.00054   0.00046  -0.00008   2.57329
   D26       -1.72250   0.00000  -0.00056   0.00046  -0.00010  -1.72260
   D27        0.43643   0.00000  -0.00057   0.00048  -0.00009   0.43635
   D28       -0.13816   0.00000   0.00004   0.00020   0.00024  -0.13792
   D29        2.96280   0.00000   0.00014   0.00013   0.00027   2.96307
   D30        0.12293   0.00000  -0.00015   0.00070   0.00054   0.12348
   D31        2.22653   0.00000  -0.00016   0.00070   0.00054   2.22708
   D32       -1.98858   0.00000  -0.00016   0.00071   0.00055  -1.98804
   D33       -0.14670   0.00000   0.00007  -0.00079  -0.00071  -0.14741
   D34       -2.26592   0.00000   0.00007  -0.00079  -0.00072  -2.26664
   D35        1.97012   0.00000   0.00007  -0.00080  -0.00073   1.96939
   D36        1.14553   0.00000   0.00022   0.00002   0.00024   1.14577
   D37       -2.98756   0.00000   0.00023   0.00001   0.00025  -2.98731
   D38       -0.94844   0.00000   0.00021   0.00002   0.00022  -0.94821
   D39       -2.08719   0.00000   0.00019   0.00001   0.00020  -2.08699
   D40        0.06291   0.00000   0.00020   0.00000   0.00020   0.06311
   D41        2.10203   0.00000   0.00017   0.00001   0.00018   2.10221
   D42       -1.89308   0.00000  -0.00012   0.00001  -0.00012  -1.89320
   D43        0.23834   0.00000  -0.00012  -0.00001  -0.00012   0.23821
   D44        2.25736   0.00000  -0.00013   0.00000  -0.00013   2.25723
   D45        1.33085   0.00000  -0.00009   0.00002  -0.00007   1.33077
   D46       -2.82092   0.00000  -0.00008   0.00000  -0.00008  -2.82100
   D47       -0.80190   0.00000  -0.00009   0.00000  -0.00008  -0.80198
   D48       -1.39138   0.00000  -0.00025  -0.00001  -0.00025  -1.39163
   D49        2.71407   0.00000  -0.00025  -0.00001  -0.00026   2.71381
   D50        0.66905   0.00000  -0.00027  -0.00001  -0.00028   0.66877
   D51        1.32188   0.00000   0.00025   0.00008   0.00032   1.32221
   D52       -0.85586   0.00000   0.00024   0.00007   0.00031  -0.85554
   D53       -2.90087   0.00000   0.00022   0.00007   0.00029  -2.90058
   D54        2.92898   0.00000   0.00037   0.00004   0.00041   2.92939
   D55       -0.25784   0.00000   0.00048  -0.00004   0.00045  -0.25739
   D56        0.21356   0.00000  -0.00011  -0.00004  -0.00015   0.21341
   D57       -2.97326   0.00000   0.00001  -0.00012  -0.00011  -2.97337
   D58        2.94138   0.00000  -0.00004  -0.00001  -0.00005   2.94133
   D59       -0.24120   0.00000  -0.00005   0.00000  -0.00005  -0.24125
   D60        0.25394   0.00000   0.00003   0.00001   0.00004   0.25398
   D61       -2.92863   0.00000   0.00003   0.00001   0.00004  -2.92859
   D62        0.99648   0.00001  -0.00008   0.00002  -0.00007   0.99642
   D63       -3.08351   0.00000  -0.00008   0.00002  -0.00005  -3.08356
   D64       -1.05853   0.00000  -0.00009   0.00001  -0.00008  -1.05861
   D65       -1.14549   0.00000  -0.00014   0.00001  -0.00013  -1.14563
   D66        1.05770   0.00000  -0.00013   0.00002  -0.00012   1.05758
   D67        3.08268   0.00000  -0.00015   0.00000  -0.00014   3.08254
   D68        3.05871   0.00000  -0.00010   0.00000  -0.00010   3.05861
   D69       -1.02129   0.00000  -0.00009   0.00001  -0.00008  -1.02137
   D70        1.00369   0.00000  -0.00010  -0.00001  -0.00011   1.00359
   D71        0.89551  -0.00001  -0.00028  -0.00001  -0.00028   0.89522
   D72       -1.26113  -0.00001  -0.00029   0.00000  -0.00029  -1.26142
   D73        3.01132  -0.00001  -0.00026  -0.00001  -0.00027   3.01105
   D74        3.00880   0.00000  -0.00022  -0.00001  -0.00023   3.00857
   D75        0.85216   0.00000  -0.00023   0.00000  -0.00023   0.85193
   D76       -1.15857   0.00000  -0.00021  -0.00001  -0.00022  -1.15879
   D77       -1.21902   0.00000  -0.00027  -0.00002  -0.00028  -1.21931
   D78        2.90752   0.00000  -0.00028  -0.00001  -0.00029   2.90723
   D79        0.89679   0.00000  -0.00026  -0.00002  -0.00027   0.89652
   D80       -1.22093   0.00000   0.00009  -0.00008   0.00001  -1.22092
   D81        0.92602   0.00000   0.00009  -0.00007   0.00002   0.92604
   D82        2.96937   0.00000   0.00009  -0.00007   0.00001   2.96938
   D83        2.82850   0.00000   0.00009  -0.00009   0.00000   2.82850
   D84       -1.30774   0.00000   0.00009  -0.00008   0.00001  -1.30773
   D85        0.73561   0.00000   0.00009  -0.00009   0.00000   0.73562
   D86        0.81113   0.00000   0.00012  -0.00007   0.00005   0.81118
   D87        2.95808   0.00000   0.00012  -0.00006   0.00006   2.95814
   D88       -1.28176   0.00000   0.00012  -0.00007   0.00005  -1.28170
   D89        1.46846   0.00000   0.00000  -0.00001  -0.00001   1.46846
   D90       -2.69074   0.00000   0.00001   0.00001   0.00002  -2.69072
   D91       -0.61946   0.00000   0.00000   0.00000   0.00000  -0.61947
   D92       -0.66226   0.00000   0.00000   0.00001   0.00001  -0.66225
   D93        1.46173   0.00000   0.00001   0.00002   0.00003   1.46175
   D94       -2.75018   0.00000   0.00000   0.00001   0.00001  -2.75017
   D95       -2.68010   0.00000   0.00001   0.00001   0.00001  -2.68008
   D96       -0.55611   0.00000   0.00001   0.00002   0.00003  -0.55608
   D97        1.51516   0.00000   0.00000   0.00001   0.00002   1.51518
   D98       -1.22311   0.00000  -0.00021  -0.00002  -0.00024  -1.22335
   D99        1.93505   0.00000  -0.00023  -0.00003  -0.00026   1.93480
   D100       2.91001   0.00000  -0.00021  -0.00003  -0.00024   2.90977
   D101      -0.21501   0.00000  -0.00023  -0.00004  -0.00026  -0.21527
   D102       0.85397   0.00000  -0.00022  -0.00003  -0.00025   0.85372
   D103      -2.27106   0.00000  -0.00023  -0.00004  -0.00027  -2.27133
   D104      -0.98865   0.00000   0.00011  -0.00003   0.00008  -0.98858
   D105      -3.07531   0.00000   0.00011  -0.00004   0.00007  -3.07524
   D106       1.11392   0.00000   0.00010  -0.00003   0.00007   1.11399
   D107      -3.10100   0.00000   0.00011  -0.00004   0.00007  -3.10093
   D108       1.09553   0.00000   0.00011  -0.00004   0.00007   1.09559
   D109      -0.99843   0.00000   0.00011  -0.00004   0.00007  -0.99836
   D110       1.10452   0.00000   0.00011  -0.00005   0.00006   1.10458
   D111      -0.98214   0.00000   0.00011  -0.00005   0.00006  -0.98208
   D112      -3.07610   0.00000   0.00010  -0.00005   0.00006  -3.07604
   D113       1.10173   0.00000   0.00012   0.00001   0.00013   1.10186
   D114      -3.08939   0.00000   0.00012   0.00001   0.00013  -3.08926
   D115      -0.99956   0.00000   0.00013   0.00001   0.00013  -0.99943
   D116      -3.05322   0.00000   0.00013   0.00002   0.00014  -3.05308
   D117      -0.96116   0.00000   0.00012   0.00002   0.00014  -0.96102
   D118       1.12867   0.00000   0.00013   0.00002   0.00014   1.12882
   D119      -0.97528   0.00000   0.00013   0.00002   0.00016  -0.97512
   D120       1.11679   0.00000   0.00013   0.00002   0.00015   1.11694
   D121      -3.07657   0.00000   0.00013   0.00002   0.00016  -3.07641
   D122      -3.12818   0.00000  -0.00001  -0.00001  -0.00002  -3.12821
   D123       0.01463   0.00000  -0.00002   0.00000  -0.00002   0.01461
   D124      -0.00297   0.00000   0.00000   0.00000   0.00000  -0.00297
   D125       3.13984   0.00000   0.00000   0.00001   0.00000   3.13984
   D126       3.12718   0.00000   0.00002   0.00001   0.00002   3.12720
   D127      -0.01598   0.00000   0.00002   0.00001   0.00003  -0.01595
   D128       0.00204   0.00000   0.00000   0.00000   0.00000   0.00204
   D129      -3.14112   0.00000   0.00001   0.00000   0.00001  -3.14111
   D130       1.99961   0.00000  -0.00018  -0.00010  -0.00028   1.99933
   D131      -0.10149   0.00000  -0.00019  -0.00010  -0.00030  -0.10179
   D132      -2.18934   0.00000  -0.00018  -0.00011  -0.00029  -2.18963
   D133      -0.03459   0.00000  -0.00012  -0.00013  -0.00025  -0.03484
   D134      -2.13569   0.00000  -0.00013  -0.00014  -0.00027  -2.13596
   D135       2.05965   0.00000  -0.00012  -0.00015  -0.00027   2.05938
   D136      -2.16985   0.00000  -0.00014  -0.00014  -0.00028  -2.17013
   D137       2.01224   0.00000  -0.00016  -0.00015  -0.00030   2.01193
   D138      -0.07561   0.00000  -0.00014  -0.00016  -0.00030  -0.07591
   D139      -2.04983   0.00000   0.00017  -0.00031  -0.00014  -2.04996
   D140       2.18537   0.00000   0.00017  -0.00027  -0.00010   2.18527
   D141       0.02132   0.00000   0.00017  -0.00028  -0.00011   0.02121
   D142      -0.05020   0.00000   0.00017  -0.00033  -0.00016  -0.05036
   D143      -2.09819   0.00000   0.00016  -0.00028  -0.00012  -2.09831
   D144       2.02094   0.00000   0.00017  -0.00030  -0.00013   2.02081
   D145       2.09080   0.00000   0.00018  -0.00032  -0.00014   2.09066
   D146       0.04281   0.00000   0.00018  -0.00027  -0.00010   0.04271
   D147      -2.12125   0.00000   0.00018  -0.00029  -0.00011  -2.12135
   D148       3.07133   0.00000  -0.00004  -0.00001  -0.00005   3.07127
   D149      -0.04663   0.00000  -0.00005  -0.00001  -0.00005  -0.04668
   D150       0.01200   0.00000   0.00000  -0.00001   0.00000   0.01200
   D151      -3.10595   0.00000   0.00000  -0.00001   0.00000  -3.10596
   D152      -3.06934   0.00000   0.00006   0.00001   0.00007  -3.06927
   D153       0.06299   0.00000   0.00005   0.00001   0.00006   0.06305
   D154      -0.01172   0.00000   0.00001   0.00001   0.00002  -0.01171
   D155       3.12061   0.00000   0.00000   0.00001   0.00000   3.12061
   D156       0.10866   0.00000   0.00003   0.00055   0.00058   0.10925
   D157       2.16105   0.00000   0.00004   0.00050   0.00054   2.16160
   D158      -1.95901   0.00000   0.00004   0.00052   0.00056  -1.95845
   D159       2.20506   0.00000   0.00005   0.00056   0.00061   2.20567
   D160      -2.02573   0.00000   0.00006   0.00051   0.00056  -2.02517
   D161       0.13739   0.00000   0.00006   0.00053   0.00059   0.13797
   D162      -1.97197   0.00000   0.00003   0.00058   0.00062  -1.97136
   D163       0.08042   0.00000   0.00004   0.00053   0.00057   0.08099
   D164       2.24354   0.00000   0.00004   0.00055   0.00059   2.24413
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13807   0.00000   0.00000   0.00000   0.00000  -3.13808
   D167      -3.14093   0.00000   0.00000  -0.00001  -0.00001  -3.14094
   D168       0.00230   0.00000   0.00000  -0.00001  -0.00001   0.00229
   D169      -0.00001   0.00000   0.00000   0.00000   0.00000  -0.00001
   D170       3.13972   0.00000   0.00000   0.00000   0.00000   3.13972
   D171      -3.14004   0.00000  -0.00001   0.00000  -0.00001  -3.14005
   D172      -0.00031   0.00000  -0.00001   0.00000  -0.00001  -0.00032
   D173      -0.00160   0.00000  -0.00001   0.00001  -0.00001  -0.00160
   D174      -3.13742   0.00000  -0.00001   0.00001  -0.00001  -3.13743
   D175       3.11624   0.00000  -0.00001   0.00000  -0.00001   3.11624
   D176      -0.01958   0.00000  -0.00001   0.00000  -0.00001  -0.01959
   D177       0.00110   0.00000  -0.00002   0.00000  -0.00002   0.00108
   D178      -3.14079   0.00000  -0.00003   0.00000  -0.00003  -3.14082
   D179      -3.13133   0.00000   0.00000   0.00000   0.00000  -3.13133
   D180       0.00997   0.00000  -0.00002   0.00000  -0.00002   0.00995
   D181       0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
   D182      -3.14033   0.00000   0.00000   0.00000   0.00000  -3.14033
   D183       3.14012   0.00000   0.00000   0.00000   0.00000   3.14012
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00110   0.00000   0.00000   0.00000   0.00000  -0.00110
   D186       3.13940   0.00000   0.00000   0.00000   0.00000   3.13940
   D187      -3.14083   0.00000   0.00000   0.00000  -0.00001  -3.14083
   D188      -0.00033   0.00000   0.00000   0.00000   0.00000  -0.00033
   D189       3.09259   0.00000   0.00000   0.00001   0.00001   3.09260
   D190      -0.00919   0.00000   0.00001   0.00000   0.00001  -0.00918
   D191      -0.05479   0.00000   0.00000   0.00000   0.00001  -0.05478
   D192       3.12662   0.00000   0.00001   0.00000   0.00001   3.12663
   D193      -3.09230   0.00000   0.00001  -0.00001   0.00000  -3.09229
   D194       0.00944   0.00000   0.00001   0.00000   0.00000   0.00944
   D195       0.04959   0.00000   0.00003  -0.00001   0.00002   0.04961
   D196      -3.13185   0.00000   0.00002   0.00000   0.00002  -3.13184
         Item               Value     Threshold  Converged?
 Maximum Force            0.000015     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.002142     0.001800     NO 
 RMS     Displacement     0.000400     0.001200     YES
 Predicted change in Energy=-1.585600D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.289009   -1.770815   -0.559498
      2         15           0       -0.417518   -1.250661    2.560320
      3          8           0        0.127379   -0.993203    1.054390
      4          8           0        3.804758   -0.377747   -0.523542
      5          8           0        7.189582   -0.349868   -0.652393
      6          8           0       -4.074524   -2.489397   -1.487021
      7          8           0       -3.234577   -2.338814    0.737022
      8          8           0       -0.909627   -2.751721    2.529914
      9          8           0        0.951855   -1.308767    3.343352
     10          8           0        2.897023    0.067021    1.507461
     11          8           0       -1.435431   -0.272962    2.924486
     12          7           0       -1.756698   -1.625993   -1.142500
     13          7           0        1.841125    0.796697   -0.476548
     14          7           0       -5.421199    3.692107   -0.249301
     15          6           0       -0.452721    0.040541    0.300003
     16          6           0        0.593218    1.192826    0.134558
     17          6           0       -0.922929   -0.460844   -1.086271
     18          6           0       -1.212933   -2.742857   -1.886202
     19          6           0       -0.066099    2.362713   -0.619806
     20          6           0       -0.114434   -3.550816   -1.174373
     21          6           0        0.689800    3.632646   -0.449014
     22          6           0        4.978769   -0.865888    0.148602
     23          6           0       -3.835379   -0.205825   -0.461252
     24          6           0       -0.722392   -4.590648   -0.258476
     25          6           0        0.767542   -4.214192   -2.211741
     26          6           0        5.491716   -2.055822   -0.669712
     27          6           0        2.809449    0.160310    0.269034
     28          6           0        6.089521    0.192735    0.078840
     29          6           0        6.845018   -1.619713   -1.216621
     30          6           0        0.700912    4.281873    0.792068
     31          6           0        1.378482    4.200324   -1.526433
     32          6           0       -4.362996    0.429332   -1.598796
     33          6           0       -3.885645    0.491764    0.758455
     34          6           0        1.394559    5.479670    0.951591
     35          6           0        2.070925    5.399739   -1.364228
     36          6           0       -4.903005    1.698744   -1.545046
     37          6           0       -4.420167    1.764010    0.845042
     38          6           0        2.080761    6.040617   -0.125982
     39          6           0       -4.940230    2.406856   -0.310884
     40          1           0       -1.336566    0.467926    0.866532
     41          1           0        0.849732    1.558339    1.177856
     42          1           0       -0.005803   -0.645629   -1.714959
     43          1           0       -1.493120    0.402656   -1.546707
     44          1           0       -2.060894   -3.444104   -2.147639
     45          1           0       -0.795622   -2.356764   -2.862363
     46          1           0       -0.165895    2.117654   -1.710847
     47          1           0       -1.102894    2.492677   -0.205358
     48          1           0        0.518673   -2.851329   -0.556753
     49          1           0        1.849612    0.646112   -1.459587
     50          1           0        4.734019   -1.147122    1.205940
     51          1           0       -1.407478   -4.108457    0.482459
     52          1           0        0.080975   -5.124274    0.304294
     53          1           0       -1.303340   -5.343613   -0.844229
     54          1           0        1.291178   -3.448296   -2.832951
     55          1           0        1.536786   -4.848289   -1.708586
     56          1           0        0.161131   -4.864854   -2.887132
     57          1           0        4.782032   -2.302935   -1.497720
     58          1           0        5.591763   -2.955274   -0.014850
     59          1           0        6.477798    0.453532    1.096116
     60          1           0        5.744985    1.115663   -0.454519
     61          1           0        7.668349   -2.323573   -0.931486
     62          1           0        6.823740   -1.494472   -2.329974
     63          1           0        0.159983    3.842100    1.643881
     64          1           0        1.376091    3.699285   -2.505714
     65          1           0       -4.363463   -0.117012   -2.560025
     66          1           0       -3.496490    0.013389    1.682220
     67          1           0        1.401451    5.982014    1.930226
     68          1           0        2.611415    5.838805   -2.215653
     69          1           0       -5.309355    2.159247   -2.457519
     70          1           0       -4.439539    2.275432    1.819656
     71          1           0        2.628847    6.985459    0.001570
     72          1           0       -1.828707   -2.902097    2.282409
     73          1           0        1.755018   -1.137327    2.843830
     74          1           0       -5.593372    4.090853    0.640767
     75          1           0       -5.938679    4.042640   -1.017077
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0992123      0.0669411      0.0491796
 Standard basis: VSTO-6G (5D, 7F)
 There are   192 symmetry adapted basis functions of A   symmetry.
 Integral buffers will be    262144 words long.
 Regular integral format.
 Two-electron integral symmetry is turned off.
   192 basis functions,  1152 primitive gaussians,   192 cartesian basis functions
   108 alpha electrons      108 beta electrons
       nuclear repulsion energy      2743.9865686806 Hartrees.



 Warning!  S  atom    1 may be hypervalent but has no d functions.
 Warning!  P  atom    2 may be hypervalent but has no d functions.



 Do NDO integrals.
 One-electron integrals computed using PRISM.
 NBasis=   192 RedAO= F  NBF=   192
 NBsUse=   192 1.00D-04 NBFU=   192
 Initial guess read from the read-write file.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Overlap will be assumed to be unity.
 Keep J ints in memory in canonical form, NReq=1077052.
 SCF Done:  E(RAM1) = -0.692685603674     A.U. after    9 cycles
             Convg  =    0.4181D-08             -V/T =  0.9986
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1       16          -0.000006169    0.000007940    0.000012624
      2       15           0.000004410   -0.000009887    0.000003388
      3        8          -0.000006376    0.000000218    0.000011347
      4        8          -0.000008578   -0.000006509   -0.000000427
      5        8          -0.000000402    0.000003878    0.000004661
      6        8           0.000004737   -0.000000008   -0.000003620
      7        8           0.000001724   -0.000004367   -0.000005851
      8        8          -0.000001267    0.000004756    0.000004643
      9        8           0.000003706    0.000011908   -0.000006451
     10        8          -0.000002599   -0.000004539   -0.000001206
     11        8           0.000004843    0.000001761   -0.000005352
     12        7           0.000000239   -0.000001031   -0.000005836
     13        7          -0.000000666    0.000000349    0.000006355
     14        7          -0.000003267   -0.000002765   -0.000000765
     15        6          -0.000002653   -0.000001192   -0.000010676
     16        6          -0.000000189    0.000004670   -0.000001216
     17        6           0.000001953   -0.000001800    0.000004970
     18        6           0.000000596    0.000001909    0.000001284
     19        6           0.000003919    0.000000018   -0.000001638
     20        6           0.000000277    0.000002807    0.000000137
     21        6          -0.000003335   -0.000002016   -0.000000457
     22        6           0.000006459    0.000001791   -0.000004201
     23        6           0.000002054   -0.000002641   -0.000004499
     24        6          -0.000000042   -0.000002606   -0.000002476
     25        6           0.000002097   -0.000001189    0.000003837
     26        6          -0.000001063    0.000003318    0.000002032
     27        6           0.000010377    0.000003795    0.000001235
     28        6          -0.000000733   -0.000001067   -0.000001065
     29        6           0.000001938   -0.000001673   -0.000002672
     30        6          -0.000000137    0.000000372    0.000000054
     31        6           0.000000117   -0.000000593    0.000000415
     32        6          -0.000001283    0.000001640    0.000001581
     33        6          -0.000002179    0.000003314   -0.000000413
     34        6          -0.000000100   -0.000000113   -0.000001296
     35        6           0.000000295    0.000000541    0.000001580
     36        6          -0.000000256   -0.000001835    0.000001184
     37        6          -0.000000669    0.000000530    0.000000936
     38        6           0.000001232    0.000001260   -0.000000318
     39        6           0.000002162    0.000002906   -0.000001797
     40        1          -0.000000306   -0.000003047    0.000002146
     41        1          -0.000002496   -0.000001034    0.000000695
     42        1          -0.000002226    0.000000179   -0.000001433
     43        1          -0.000000291   -0.000001049    0.000001112
     44        1           0.000000535    0.000000483    0.000000337
     45        1          -0.000001142   -0.000000979    0.000000964
     46        1           0.000000678    0.000000778    0.000001684
     47        1          -0.000000037   -0.000000908   -0.000001803
     48        1           0.000000797   -0.000000386    0.000000285
     49        1          -0.000001867   -0.000001129   -0.000002457
     50        1          -0.000002955    0.000000659    0.000000871
     51        1          -0.000001590   -0.000000953    0.000001076
     52        1           0.000000112    0.000000329   -0.000000671
     53        1          -0.000000958   -0.000000846   -0.000000302
     54        1           0.000000014   -0.000000125   -0.000000154
     55        1          -0.000000162    0.000000299    0.000000021
     56        1          -0.000000189    0.000000328    0.000000038
     57        1          -0.000000690   -0.000000928   -0.000000944
     58        1          -0.000000841   -0.000001561   -0.000000169
     59        1           0.000000435   -0.000000488   -0.000000637
     60        1           0.000002138    0.000000560   -0.000000834
     61        1          -0.000000135   -0.000000201   -0.000000069
     62        1           0.000000817    0.000000069    0.000000926
     63        1          -0.000000154    0.000000222   -0.000000170
     64        1          -0.000000111    0.000000298    0.000000577
     65        1          -0.000000203    0.000000340   -0.000000097
     66        1           0.000001274   -0.000001595    0.000000204
     67        1           0.000000296    0.000000172   -0.000000245
     68        1           0.000000041   -0.000000106    0.000000265
     69        1           0.000000267    0.000000566   -0.000000282
     70        1          -0.000000398    0.000000131    0.000000135
     71        1           0.000000120    0.000000157   -0.000000097
     72        1           0.000000361    0.000000167   -0.000000435
     73        1          -0.000004546   -0.000003914   -0.000001766
     74        1           0.000000891   -0.000000165    0.000000717
     75        1           0.000001347   -0.000000171    0.000000484
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000012624 RMS     0.000002923

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000012551 RMS     0.000001887
 Search for a local minimum.
 Step number  60 out of a maximum of  420
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swaping is turned off.
 Update second derivatives using D2CorX and points   40   41   42   43   44
                                                     45   46   47   48   49
                                                     50   51   52   53   54
                                                     55   56   57   58   59
                                                     60
 DE= -2.20D-08 DEPred=-1.59D-08 R= 1.39D+00
 Trust test= 1.39D+00 RLast= 3.33D-03 DXMaxT set to 1.01D+00
     Eigenvalues ---    0.00028   0.00096   0.00137   0.00210   0.00256
     Eigenvalues ---    0.00295   0.00302   0.00361   0.00410   0.00421
     Eigenvalues ---    0.00660   0.00820   0.00888   0.01018   0.01041
     Eigenvalues ---    0.01323   0.01351   0.01553   0.01558   0.01668
     Eigenvalues ---    0.01883   0.01944   0.01997   0.02028   0.02127
     Eigenvalues ---    0.02152   0.02155   0.02156   0.02156   0.02156
     Eigenvalues ---    0.02157   0.02157   0.02157   0.02158   0.02160
     Eigenvalues ---    0.02162   0.02164   0.02187   0.02250   0.02394
     Eigenvalues ---    0.02699   0.02966   0.03383   0.03527   0.04023
     Eigenvalues ---    0.04165   0.04271   0.04605   0.04714   0.04766
     Eigenvalues ---    0.04893   0.05106   0.05112   0.05178   0.05360
     Eigenvalues ---    0.05424   0.05492   0.05586   0.05611   0.05631
     Eigenvalues ---    0.05670   0.05679   0.05726   0.05766   0.05882
     Eigenvalues ---    0.05947   0.06247   0.06575   0.06640   0.06685
     Eigenvalues ---    0.07256   0.07283   0.08497   0.08625   0.09385
     Eigenvalues ---    0.10140   0.10414   0.10666   0.10878   0.11251
     Eigenvalues ---    0.11535   0.11626   0.11674   0.11947   0.12226
     Eigenvalues ---    0.12836   0.13522   0.13758   0.13875   0.15148
     Eigenvalues ---    0.15501   0.15769   0.15948   0.15954   0.15981
     Eigenvalues ---    0.15993   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16007   0.16010   0.16026   0.16031
     Eigenvalues ---    0.16048   0.16089   0.16121   0.16207   0.16331
     Eigenvalues ---    0.16438   0.16784   0.17659   0.18123   0.18331
     Eigenvalues ---    0.19584   0.20640   0.20943   0.21427   0.21999
     Eigenvalues ---    0.22001   0.22022   0.22027   0.22299   0.22651
     Eigenvalues ---    0.22967   0.23432   0.23579   0.23851   0.24594
     Eigenvalues ---    0.24764   0.24974   0.25018   0.25082   0.25812
     Eigenvalues ---    0.26619   0.27480   0.29126   0.29265   0.29982
     Eigenvalues ---    0.30437   0.30942   0.31275   0.32406   0.32828
     Eigenvalues ---    0.33218   0.33750   0.33893   0.33954   0.33990
     Eigenvalues ---    0.34083   0.34092   0.34144   0.34172   0.34206
     Eigenvalues ---    0.34220   0.34225   0.34234   0.34283   0.34340
     Eigenvalues ---    0.34373   0.34391   0.34440   0.34503   0.34646
     Eigenvalues ---    0.34730   0.34843   0.35081   0.35118   0.35161
     Eigenvalues ---    0.35186   0.35198   0.35239   0.35259   0.35271
     Eigenvalues ---    0.35278   0.35493   0.36071   0.36484   0.36628
     Eigenvalues ---    0.39091   0.39319   0.41503   0.42061   0.42121
     Eigenvalues ---    0.42428   0.43185   0.43642   0.44373   0.45503
     Eigenvalues ---    0.45752   0.45812   0.46160   0.46253   0.46399
     Eigenvalues ---    0.46418   0.46496   0.46532   0.46695   0.47215
     Eigenvalues ---    0.47664   0.48125   0.49298   0.50148   0.50596
     Eigenvalues ---    0.51237   0.53124   0.56109   0.56702   0.62895
     Eigenvalues ---    0.66437   0.75298   0.75813   0.82040   0.85510
     Eigenvalues ---    0.92319   0.96187   1.00019   1.900381000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    60   59   58   57   56
 RFO step:  Lambda= 0.00000000D+00.
 DIIS coeffs:      1.30922     -0.00884     -0.50059      0.10315      0.09706
 Iteration  1 RMS(Cart)=  0.00015298 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                  (DIIS)     (GDIIS)  (Total)
    R1        2.66826   0.00001   0.00001   0.00000   0.00002   2.66828
    R2        2.67685  -0.00001   0.00002  -0.00001   0.00001   2.67686
    R3        3.11022   0.00000  -0.00001   0.00000  -0.00001   3.11020
    R4        3.13795   0.00000   0.00000   0.00000   0.00000   3.13796
    R5        3.06522   0.00000   0.00000   0.00000  -0.00001   3.06521
    R6        2.98569   0.00000   0.00000   0.00000   0.00000   2.98569
    R7        2.98295   0.00000  -0.00001   0.00000   0.00000   2.98295
    R8        2.75450   0.00000   0.00001   0.00000   0.00000   2.75451
    R9        2.65521   0.00001   0.00000   0.00000   0.00000   2.65522
   R10        2.71777   0.00000   0.00000   0.00000   0.00000   2.71777
   R11        2.61051   0.00000  -0.00001   0.00000   0.00000   2.61050
   R12        2.69857   0.00000   0.00000   0.00000   0.00000   2.69858
   R13        2.70540   0.00000   0.00000   0.00000   0.00000   2.70540
   R14        1.82099   0.00000   0.00000   0.00000   0.00000   1.82100
   R15        1.81648   0.00000   0.00000   0.00001   0.00000   1.81649
   R16        2.35275   0.00000   0.00000   0.00000   0.00000   2.35275
   R17        2.70957   0.00000   0.00000   0.00000   0.00000   2.70957
   R18        2.73597   0.00000  -0.00001   0.00000  -0.00001   2.73596
   R19        2.73040   0.00000  -0.00001  -0.00001  -0.00002   2.73039
   R20        2.60380  -0.00001  -0.00002  -0.00001  -0.00002   2.60378
   R21        1.87941   0.00000   0.00000   0.00000   0.00000   1.87941
   R22        2.59588   0.00000   0.00000   0.00002   0.00001   2.59589
   R23        1.87156   0.00000   0.00000   0.00000   0.00000   1.87156
   R24        1.87087   0.00000   0.00000   0.00000   0.00000   1.87087
   R25        2.95736   0.00000   0.00000   0.00000   0.00000   2.95736
   R26        2.92403   0.00000   0.00001   0.00000   0.00001   2.92404
   R27        2.14198   0.00000   0.00000   0.00001   0.00000   2.14199
   R28        2.91067   0.00000   0.00001   0.00000   0.00001   2.91068
   R29        2.14454   0.00000   0.00000   0.00000   0.00000   2.14455
   R30        2.13004   0.00000   0.00001   0.00000   0.00001   2.13005
   R31        2.14028   0.00000  -0.00001   0.00000   0.00000   2.14028
   R32        2.90686   0.00000   0.00000  -0.00001  -0.00001   2.90685
   R33        2.13726   0.00000   0.00000   0.00000   0.00000   2.13726
   R34        2.13473   0.00000   0.00000   0.00000   0.00000   2.13473
   R35        2.81137   0.00000   0.00000   0.00001   0.00000   2.81137
   R36        2.12154   0.00000   0.00000   0.00000   0.00000   2.12153
   R37        2.12424   0.00000   0.00000   0.00000   0.00000   2.12425
   R38        2.85951  -0.00001   0.00000  -0.00001  -0.00001   2.85949
   R39        2.86222   0.00000   0.00000  -0.00001  -0.00001   2.86221
   R40        2.13092   0.00000   0.00000   0.00000   0.00000   2.13092
   R41        2.64690   0.00000   0.00000   0.00000   0.00000   2.64690
   R42        2.64384   0.00000   0.00000   0.00000   0.00000   2.64384
   R43        2.89609   0.00000   0.00000   0.00000   0.00001   2.89610
   R44        2.90263   0.00000   0.00000   0.00000   0.00000   2.90263
   R45        2.11865   0.00000   0.00000   0.00000   0.00000   2.11865
   R46        2.65627   0.00000   0.00001   0.00000   0.00000   2.65627
   R47        2.65696   0.00000   0.00000   0.00000   0.00000   2.65695
   R48        2.11348   0.00000   0.00000   0.00000   0.00000   2.11349
   R49        2.11013   0.00000   0.00000   0.00000   0.00000   2.11013
   R50        2.11072   0.00000   0.00000   0.00000   0.00000   2.11072
   R51        2.10998   0.00000   0.00000   0.00000   0.00000   2.10998
   R52        2.11023   0.00000   0.00000   0.00000   0.00000   2.11023
   R53        2.11045   0.00000   0.00000   0.00000   0.00000   2.11045
   R54        2.87880   0.00000   0.00000   0.00000   0.00000   2.87880
   R55        2.11304   0.00000   0.00000   0.00000   0.00000   2.11304
   R56        2.11097   0.00000   0.00000   0.00000   0.00000   2.11097
   R57        2.11584   0.00000   0.00000  -0.00001   0.00000   2.11584
   R58        2.11698   0.00000   0.00000   0.00000   0.00000   2.11698
   R59        2.11666   0.00000   0.00000   0.00000   0.00000   2.11666
   R60        2.11758   0.00000   0.00000   0.00000   0.00000   2.11758
   R61        2.63297   0.00000   0.00000   0.00000   0.00000   2.63297
   R62        2.08006   0.00000   0.00000   0.00000   0.00000   2.08007
   R63        2.63506   0.00000   0.00000   0.00000   0.00000   2.63506
   R64        2.07873   0.00000   0.00000   0.00000   0.00000   2.07873
   R65        2.60885   0.00000   0.00000   0.00000   0.00000   2.60885
   R66        2.08937   0.00000   0.00000   0.00000   0.00000   2.08937
   R67        2.61290   0.00000   0.00001   0.00000   0.00000   2.61290
   R68        2.09889   0.00000   0.00000   0.00000   0.00000   2.09889
   R69        2.63662   0.00000   0.00000   0.00000   0.00000   2.63662
   R70        2.07880   0.00000   0.00000   0.00000   0.00000   2.07880
   R71        2.63485   0.00000   0.00000   0.00000   0.00000   2.63484
   R72        2.07855   0.00000   0.00000   0.00000   0.00000   2.07855
   R73        2.68977   0.00000   0.00001   0.00000   0.00001   2.68977
   R74        2.07852   0.00000   0.00000   0.00000   0.00000   2.07852
   R75        2.68573   0.00000  -0.00001   0.00000   0.00000   2.68572
   R76        2.08025   0.00000   0.00000   0.00000   0.00000   2.08025
   R77        2.07818   0.00000   0.00000   0.00000   0.00000   2.07818
    A1        2.00265   0.00000   0.00000   0.00000   0.00000   2.00265
    A2        1.90714   0.00000  -0.00001   0.00000  -0.00001   1.90712
    A3        1.91288   0.00000  -0.00001   0.00000   0.00000   1.91288
    A4        1.90046   0.00000   0.00000   0.00000   0.00000   1.90046
    A5        1.91389   0.00000  -0.00001   0.00001   0.00000   1.91389
    A6        1.81766  -0.00001   0.00003  -0.00001   0.00001   1.81767
    A7        1.81065   0.00001   0.00008   0.00003   0.00011   1.81076
    A8        1.74667  -0.00001   0.00001  -0.00003  -0.00002   1.74665
    A9        1.93915   0.00000  -0.00003  -0.00001  -0.00004   1.93911
   A10        1.81809  -0.00001  -0.00003  -0.00001  -0.00004   1.81805
   A11        2.00926   0.00000  -0.00005  -0.00001  -0.00006   2.00921
   A12        2.10200   0.00001   0.00003   0.00003   0.00006   2.10206
   A13        2.06752   0.00001   0.00001   0.00001   0.00002   2.06754
   A14        2.04004   0.00001   0.00000   0.00000   0.00000   2.04004
   A15        1.93203   0.00000   0.00000  -0.00002  -0.00002   1.93202
   A16        2.03787   0.00000   0.00000   0.00000   0.00000   2.03787
   A17        2.04935   0.00000   0.00001   0.00000   0.00001   2.04936
   A18        2.21303   0.00000  -0.00002   0.00000  -0.00002   2.21301
   A19        2.05301   0.00000   0.00001   0.00000   0.00001   2.05302
   A20        2.01374   0.00000   0.00001   0.00000   0.00001   2.01376
   A21        2.09987   0.00000   0.00003   0.00000   0.00002   2.09989
   A22        2.05662   0.00000   0.00002   0.00001   0.00003   2.05665
   A23        2.04758   0.00000   0.00004   0.00000   0.00004   2.04762
   A24        2.06901   0.00000  -0.00001  -0.00001  -0.00001   2.06900
   A25        2.07090   0.00000  -0.00001  -0.00001  -0.00001   2.07089
   A26        2.05278   0.00000   0.00000  -0.00002  -0.00002   2.05277
   A27        1.89921   0.00001   0.00001   0.00000   0.00001   1.89922
   A28        1.94774   0.00000   0.00002   0.00000   0.00002   1.94776
   A29        1.90815   0.00000  -0.00001   0.00000  -0.00001   1.90814
   A30        1.92513   0.00000   0.00000   0.00000   0.00000   1.92513
   A31        1.87168   0.00000  -0.00003   0.00000  -0.00003   1.87164
   A32        1.91029   0.00000   0.00001   0.00000   0.00001   1.91030
   A33        2.00434   0.00000   0.00000  -0.00001   0.00000   2.00433
   A34        1.95066   0.00000   0.00001   0.00000   0.00000   1.95067
   A35        1.85658   0.00000   0.00001   0.00000   0.00000   1.85659
   A36        1.90174   0.00000   0.00000   0.00000   0.00000   1.90174
   A37        1.86610   0.00000  -0.00003   0.00001  -0.00001   1.86608
   A38        1.87798   0.00000   0.00000   0.00000   0.00001   1.87799
   A39        2.06593   0.00000   0.00001   0.00001   0.00002   2.06595
   A40        1.89446   0.00000   0.00000   0.00000   0.00000   1.89446
   A41        1.88689   0.00000   0.00000   0.00000   0.00000   1.88688
   A42        1.88133   0.00000  -0.00002   0.00001  -0.00001   1.88132
   A43        1.84436   0.00000   0.00000  -0.00001   0.00000   1.84435
   A44        1.88375   0.00000  -0.00001   0.00000  -0.00001   1.88374
   A45        2.02160   0.00000   0.00001   0.00000   0.00001   2.02161
   A46        1.89173   0.00000  -0.00001   0.00000  -0.00001   1.89172
   A47        1.89544   0.00000   0.00000   0.00000   0.00000   1.89543
   A48        1.89306   0.00000   0.00000   0.00000   0.00000   1.89307
   A49        1.89187   0.00000   0.00000   0.00000  -0.00001   1.89187
   A50        1.86412   0.00000   0.00001   0.00000   0.00001   1.86413
   A51        1.95480   0.00000  -0.00002   0.00000  -0.00001   1.95479
   A52        1.92647   0.00000   0.00001  -0.00001   0.00000   1.92647
   A53        1.87764   0.00000   0.00000   0.00001   0.00001   1.87765
   A54        1.92097   0.00000   0.00001   0.00000   0.00001   1.92098
   A55        1.90457   0.00000   0.00000   0.00000   0.00000   1.90458
   A56        1.87712   0.00000  -0.00001   0.00000  -0.00001   1.87711
   A57        1.93277   0.00000   0.00000   0.00000   0.00000   1.93277
   A58        1.90599   0.00000   0.00000   0.00000  -0.00001   1.90598
   A59        1.90560   0.00000  -0.00001   0.00000   0.00000   1.90559
   A60        1.92574   0.00000   0.00001  -0.00001   0.00000   1.92574
   A61        1.89687   0.00000   0.00000   0.00001   0.00001   1.89688
   A62        1.89640   0.00000   0.00000   0.00000   0.00000   1.89640
   A63        2.09602   0.00000   0.00000   0.00000   0.00000   2.09602
   A64        2.10373   0.00000   0.00000   0.00000   0.00000   2.10373
   A65        2.08332   0.00000   0.00000   0.00000   0.00000   2.08332
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   A79        1.89596   0.00000   0.00000   0.00000   0.00001   1.89597
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   A81        1.93233   0.00000   0.00000   0.00000   0.00000   1.93233
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   A88        1.93324   0.00000   0.00000   0.00001   0.00001   1.93325
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   A90        1.94039   0.00000   0.00000   0.00000   0.00000   1.94039
   A91        1.94057   0.00000   0.00000   0.00000   0.00000   1.94056
   A92        1.88915   0.00000   0.00000   0.00001   0.00001   1.88915
   A93        2.08385   0.00000   0.00001   0.00000   0.00001   2.08386
   A94        1.95603   0.00000   0.00000   0.00000   0.00000   1.95603
   A95        2.24246   0.00000  -0.00001   0.00000  -0.00001   2.24245
   A96        1.89489   0.00000   0.00000  -0.00002  -0.00002   1.89487
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   A98        1.88196   0.00000  -0.00001   0.00004   0.00003   1.88199
   A99        1.94985   0.00000  -0.00001   0.00003   0.00002   1.94987
   A100       1.94661   0.00000   0.00000  -0.00002  -0.00002   1.94659
   A101       1.92552   0.00000   0.00000   0.00001   0.00001   1.92552
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   A103       1.85474   0.00000   0.00000  -0.00003  -0.00002   1.85471
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   A105       1.96243   0.00000   0.00000   0.00002   0.00002   1.96245
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   A111       2.09887   0.00000   0.00000   0.00000   0.00000   2.09887
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   A127       2.09114   0.00000   0.00001   0.00000   0.00000   2.09115
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   A137       2.06079   0.00000   0.00000   0.00000   0.00000   2.06079
    D1        2.41527   0.00000  -0.00003   0.00000  -0.00002   2.41525
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    D4        1.56635   0.00000  -0.00005   0.00001  -0.00003   1.56632
    D5        0.37257   0.00000  -0.00003   0.00001  -0.00002   0.37255
    D6       -2.67604   0.00000  -0.00004   0.00001  -0.00003  -2.67607
    D7       -0.58680   0.00000   0.00002   0.00004   0.00006  -0.58674
    D8        2.46877   0.00000  -0.00002   0.00005   0.00003   2.46880
    D9       -2.79984   0.00000   0.00003   0.00003   0.00006  -2.79978
   D10        0.25573   0.00000  -0.00001   0.00004   0.00003   0.25576
   D11        1.45190   0.00000   0.00002   0.00003   0.00005   1.45196
   D12       -1.77571   0.00000  -0.00002   0.00004   0.00002  -1.77569
   D13        2.12145   0.00000  -0.00010  -0.00003  -0.00013   2.12132
   D14       -2.28687  -0.00001  -0.00011  -0.00005  -0.00015  -2.28702
   D15       -0.04721   0.00000  -0.00007  -0.00004  -0.00011  -0.04732
   D16       -1.57050   0.00000   0.00017   0.00003   0.00020  -1.57030
   D17        2.89177   0.00001   0.00014   0.00006   0.00020   2.89198
   D18        0.55196   0.00000   0.00016   0.00004   0.00020   0.55215
   D19        0.06659   0.00000   0.00054   0.00015   0.00069   0.06728
   D20        1.93550   0.00000   0.00062   0.00017   0.00079   1.93629
   D21       -2.06114   0.00000   0.00055   0.00017   0.00072  -2.06042
   D22        1.92142   0.00001   0.00001   0.00004   0.00005   1.92147
   D23       -2.23339   0.00001   0.00003   0.00004   0.00007  -2.23333
   D24       -0.11762   0.00000   0.00005   0.00004   0.00009  -0.11753
   D25        2.57329   0.00000  -0.00041   0.00022  -0.00019   2.57311
   D26       -1.72260   0.00000  -0.00042   0.00022  -0.00019  -1.72279
   D27        0.43635   0.00000  -0.00043   0.00023  -0.00020   0.43615
   D28       -0.13792   0.00000   0.00015   0.00015   0.00030  -0.13763
   D29        2.96307   0.00000   0.00017   0.00014   0.00031   2.96338
   D30        0.12348   0.00000  -0.00010   0.00054   0.00044   0.12391
   D31        2.22708   0.00000  -0.00011   0.00054   0.00044   2.22751
   D32       -1.98804   0.00000  -0.00011   0.00056   0.00045  -1.98758
   D33       -0.14741   0.00000   0.00004  -0.00055  -0.00051  -0.14792
   D34       -2.26664   0.00000   0.00004  -0.00055  -0.00051  -2.26715
   D35        1.96939   0.00000   0.00004  -0.00057  -0.00052   1.96887
   D36        1.14577   0.00000   0.00005   0.00002   0.00007   1.14585
   D37       -2.98731   0.00000   0.00004   0.00003   0.00007  -2.98724
   D38       -0.94821   0.00000   0.00004   0.00003   0.00006  -0.94815
   D39       -2.08699   0.00000   0.00006   0.00002   0.00008  -2.08691
   D40        0.06311   0.00000   0.00005   0.00003   0.00008   0.06319
   D41        2.10221   0.00000   0.00005   0.00002   0.00007   2.10228
   D42       -1.89320   0.00000  -0.00003   0.00003  -0.00001  -1.89321
   D43        0.23821   0.00000  -0.00003   0.00003   0.00000   0.23821
   D44        2.25723   0.00000  -0.00004   0.00004   0.00000   2.25723
   D45        1.33077   0.00000  -0.00004   0.00003  -0.00001   1.33076
   D46       -2.82100   0.00000  -0.00004   0.00003  -0.00001  -2.82100
   D47       -0.80198   0.00000  -0.00004   0.00004   0.00000  -0.80199
   D48       -1.39163   0.00000  -0.00007   0.00003  -0.00004  -1.39167
   D49        2.71381   0.00000  -0.00009   0.00004  -0.00005   2.71376
   D50        0.66877   0.00000  -0.00010   0.00004  -0.00006   0.66871
   D51        1.32221   0.00000   0.00015   0.00005   0.00020   1.32240
   D52       -0.85554   0.00000   0.00014   0.00006   0.00019  -0.85535
   D53       -2.90058   0.00000   0.00013   0.00006   0.00018  -2.90040
   D54        2.92939   0.00000   0.00015  -0.00005   0.00010   2.92949
   D55       -0.25739   0.00000   0.00017  -0.00005   0.00012  -0.25727
   D56        0.21341   0.00000  -0.00007  -0.00007  -0.00014   0.21327
   D57       -2.97337   0.00000  -0.00004  -0.00008  -0.00012  -2.97349
   D58        2.94133   0.00000  -0.00002  -0.00003  -0.00005   2.94128
   D59       -0.24125   0.00000  -0.00002  -0.00004  -0.00006  -0.24131
   D60        0.25398   0.00000   0.00002   0.00005   0.00007   0.25405
   D61       -2.92859   0.00000   0.00002   0.00004   0.00005  -2.92854
   D62        0.99642   0.00000  -0.00001   0.00000  -0.00002   0.99640
   D63       -3.08356   0.00000   0.00000  -0.00002  -0.00001  -3.08358
   D64       -1.05861   0.00000  -0.00001   0.00000  -0.00001  -1.05862
   D65       -1.14563   0.00000  -0.00005  -0.00001  -0.00005  -1.14568
   D66        1.05758   0.00000  -0.00003  -0.00002  -0.00005   1.05753
   D67        3.08254   0.00000  -0.00004  -0.00001  -0.00005   3.08249
   D68        3.05861   0.00000  -0.00004  -0.00001  -0.00004   3.05857
   D69       -1.02137   0.00000  -0.00002  -0.00002  -0.00004  -1.02141
   D70        1.00359   0.00000  -0.00003  -0.00001  -0.00004   1.00355
   D71        0.89522   0.00000  -0.00005  -0.00001  -0.00006   0.89516
   D72       -1.26142   0.00000  -0.00005  -0.00002  -0.00007  -1.26149
   D73        3.01105   0.00000  -0.00003  -0.00002  -0.00005   3.01100
   D74        3.00857   0.00000  -0.00002  -0.00001  -0.00003   3.00854
   D75        0.85193   0.00000  -0.00002  -0.00002  -0.00004   0.85189
   D76       -1.15879   0.00000   0.00000  -0.00002  -0.00002  -1.15881
   D77       -1.21931   0.00000  -0.00006  -0.00001  -0.00007  -1.21938
   D78        2.90723   0.00000  -0.00006  -0.00002  -0.00007   2.90716
   D79        0.89652   0.00000  -0.00004  -0.00002  -0.00006   0.89646
   D80       -1.22092   0.00000  -0.00001   0.00004   0.00003  -1.22089
   D81        0.92604   0.00000   0.00000   0.00004   0.00004   0.92608
   D82        2.96938   0.00000   0.00000   0.00004   0.00003   2.96942
   D83        2.82850   0.00000  -0.00002   0.00005   0.00003   2.82853
   D84       -1.30773   0.00000  -0.00001   0.00005   0.00004  -1.30769
   D85        0.73562   0.00000  -0.00002   0.00005   0.00003   0.73565
   D86        0.81118   0.00000   0.00001   0.00004   0.00004   0.81122
   D87        2.95814   0.00000   0.00001   0.00003   0.00005   2.95819
   D88       -1.28170   0.00000   0.00001   0.00003   0.00004  -1.28166
   D89        1.46846   0.00000  -0.00003  -0.00001  -0.00004   1.46842
   D90       -2.69072   0.00000  -0.00003  -0.00002  -0.00005  -2.69077
   D91       -0.61947   0.00000  -0.00003  -0.00002  -0.00005  -0.61952
   D92       -0.66225   0.00000  -0.00002  -0.00001  -0.00004  -0.66229
   D93        1.46175   0.00000  -0.00002  -0.00002  -0.00004   1.46171
   D94       -2.75017   0.00000  -0.00002  -0.00002  -0.00005  -2.75022
   D95       -2.68008   0.00000  -0.00003  -0.00002  -0.00005  -2.68013
   D96       -0.55608   0.00000  -0.00003  -0.00003  -0.00005  -0.55613
   D97        1.51518   0.00000  -0.00003  -0.00002  -0.00005   1.51512
   D98       -1.22335   0.00000  -0.00011   0.00001  -0.00010  -1.22344
   D99        1.93480   0.00000  -0.00012   0.00002  -0.00010   1.93469
   D100       2.90977   0.00000  -0.00011   0.00002  -0.00010   2.90967
   D101      -0.21527   0.00000  -0.00012   0.00002  -0.00010  -0.21537
   D102       0.85372   0.00000  -0.00011   0.00002  -0.00009   0.85362
   D103      -2.27133   0.00000  -0.00012   0.00003  -0.00010  -2.27142
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   D105      -3.07524   0.00000   0.00000  -0.00006  -0.00006  -3.07531
   D106       1.11399   0.00000   0.00000  -0.00006  -0.00006   1.11393
   D107      -3.10093   0.00000   0.00000  -0.00005  -0.00005  -3.10098
   D108       1.09559   0.00000   0.00000  -0.00005  -0.00005   1.09554
   D109      -0.99836   0.00000   0.00000  -0.00005  -0.00005  -0.99841
   D110       1.10458   0.00000  -0.00001  -0.00006  -0.00006   1.10452
   D111      -0.98208   0.00000  -0.00001  -0.00006  -0.00006  -0.98215
   D112      -3.07604   0.00000  -0.00001  -0.00005  -0.00006  -3.07610
   D113       1.10186   0.00000   0.00007  -0.00001   0.00006   1.10192
   D114      -3.08926   0.00000   0.00006  -0.00001   0.00006  -3.08920
   D115      -0.99943   0.00000   0.00006  -0.00001   0.00006  -0.99937
   D116      -3.05308   0.00000   0.00006  -0.00001   0.00005  -3.05303
   D117      -0.96102   0.00000   0.00006  -0.00001   0.00005  -0.96097
   D118       1.12882   0.00000   0.00006  -0.00001   0.00005   1.12887
   D119      -0.97512   0.00000   0.00007  -0.00001   0.00007  -0.97506
   D120       1.11694   0.00000   0.00007  -0.00001   0.00006   1.11701
   D121      -3.07641   0.00000   0.00007  -0.00001   0.00006  -3.07634
   D122      -3.12821   0.00000  -0.00001   0.00001   0.00000  -3.12821
   D123       0.01461   0.00000  -0.00001   0.00000   0.00000   0.01460
   D124      -0.00297   0.00000   0.00000   0.00000   0.00000  -0.00297
   D125       3.13984   0.00000   0.00000   0.00000   0.00000   3.13984
   D126       3.12720   0.00000   0.00001  -0.00001   0.00000   3.12721
   D127      -0.01595   0.00000   0.00001  -0.00001   0.00001  -0.01594
   D128       0.00204   0.00000   0.00000   0.00000   0.00000   0.00204
   D129      -3.14111   0.00000   0.00000   0.00000   0.00000  -3.14111
   D130       1.99933   0.00000  -0.00013   0.00000  -0.00013   1.99920
   D131      -0.10179   0.00000  -0.00013   0.00000  -0.00013  -0.10192
   D132      -2.18963   0.00000  -0.00013  -0.00002  -0.00014  -2.18978
   D133      -0.03484   0.00000  -0.00009  -0.00002  -0.00011  -0.03495
   D134      -2.13596   0.00000  -0.00010  -0.00001  -0.00011  -2.13607
   D135       2.05938   0.00000  -0.00010  -0.00003  -0.00012   2.05926
   D136      -2.17013   0.00000  -0.00010  -0.00001  -0.00011  -2.17024
   D137       2.01193   0.00000  -0.00011  -0.00001  -0.00012   2.01182
   D138      -0.07591   0.00000  -0.00010  -0.00002  -0.00013  -0.07604
   D139      -2.04996   0.00000   0.00012  -0.00031  -0.00019  -2.05015
   D140       2.18527   0.00000   0.00012  -0.00027  -0.00016   2.18511
   D141       0.02121   0.00000   0.00012  -0.00028  -0.00017   0.02104
   D142      -0.05036   0.00000   0.00012  -0.00031  -0.00019  -0.05055
   D143      -2.09831   0.00000   0.00012  -0.00028  -0.00016  -2.09847
   D144       2.02081   0.00000   0.00012  -0.00029  -0.00017   2.02064
   D145       2.09066   0.00000   0.00013  -0.00031  -0.00018   2.09048
   D146       0.04271   0.00000   0.00012  -0.00028  -0.00016   0.04256
   D147      -2.12135   0.00000   0.00012  -0.00029  -0.00017  -2.12152
   D148       3.07127   0.00000  -0.00004   0.00001  -0.00002   3.07125
   D149      -0.04668   0.00000  -0.00004   0.00001  -0.00003  -0.04671
   D150       0.01200   0.00000   0.00000   0.00000   0.00000   0.01200
   D151      -3.10596   0.00000   0.00000   0.00000   0.00000  -3.10596
   D152      -3.06927   0.00000   0.00005  -0.00002   0.00003  -3.06924
   D153       0.06305   0.00000   0.00003  -0.00003   0.00000   0.06306
   D154      -0.01171   0.00000   0.00001  -0.00001   0.00000  -0.01171
   D155       3.12061   0.00000  -0.00001  -0.00002  -0.00002   3.12059
   D156       0.10925   0.00000   0.00004   0.00033   0.00037   0.10962
   D157       2.16160   0.00000   0.00004   0.00030   0.00034   2.16193
   D158      -1.95845   0.00000   0.00004   0.00031   0.00035  -1.95809
   D159       2.20567   0.00000   0.00004   0.00034   0.00038   2.20605
   D160      -2.02517   0.00000   0.00004   0.00030   0.00035  -2.02482
   D161       0.13797   0.00000   0.00005   0.00032   0.00036   0.13834
   D162      -1.97136   0.00000   0.00004   0.00035   0.00039  -1.97097
   D163       0.08099   0.00000   0.00004   0.00031   0.00035   0.08135
   D164       2.24413   0.00000   0.00004   0.00033   0.00037   2.24450
   D165       0.00188   0.00000   0.00000   0.00000   0.00000   0.00188
   D166      -3.13808   0.00000   0.00000   0.00000   0.00000  -3.13808
   D167      -3.14094   0.00000   0.00000   0.00000   0.00000  -3.14094
   D168       0.00229   0.00000   0.00000   0.00000   0.00000   0.00229
   D169      -0.00001   0.00000   0.00000   0.00000   0.00000  -0.00001
   D170       3.13972   0.00000   0.00000   0.00000   0.00000   3.13973
   D171      -3.14005   0.00000   0.00000   0.00000   0.00000  -3.14005
   D172      -0.00032   0.00000   0.00000   0.00000   0.00000  -0.00032
   D173      -0.00160   0.00000  -0.00001   0.00000   0.00000  -0.00161
   D174      -3.13743   0.00000  -0.00001   0.00000   0.00000  -3.13743
   D175       3.11624   0.00000   0.00000   0.00000   0.00000   3.11624
   D176      -0.01959   0.00000   0.00000   0.00000   0.00000  -0.01959
   D177       0.00108   0.00000  -0.00001   0.00001   0.00000   0.00108
   D178      -3.14082   0.00000  -0.00002   0.00001  -0.00001  -3.14083
   D179      -3.13133   0.00000   0.00000   0.00002   0.00002  -3.13131
   D180       0.00995   0.00000  -0.00001   0.00002   0.00001   0.00996
   D181       0.00017   0.00000   0.00000   0.00000   0.00000   0.00017
   D182      -3.14033   0.00000   0.00000   0.00000   0.00000  -3.14033
   D183       3.14012   0.00000   0.00000   0.00000   0.00000   3.14013
   D184      -0.00038   0.00000   0.00000   0.00000   0.00000  -0.00038
   D185      -0.00110   0.00000   0.00000   0.00000   0.00000  -0.00110
   D186       3.13940   0.00000   0.00000   0.00000   0.00000   3.13940
   D187      -3.14083   0.00000   0.00000   0.00000   0.00000  -3.14084
   D188      -0.00033   0.00000   0.00000   0.00000   0.00000  -0.00034
   D189       3.09260   0.00000   0.00000  -0.00002  -0.00001   3.09259
   D190      -0.00918   0.00000   0.00000   0.00000   0.00000  -0.00918
   D191      -0.05478   0.00000   0.00000  -0.00002  -0.00001  -0.05479
   D192       3.12663   0.00000   0.00000   0.00000   0.00000   3.12663
   D193      -3.09229   0.00000   0.00000   0.00001   0.00001  -3.09228
   D194       0.00944   0.00000   0.00000   0.00000   0.00000   0.00944
   D195       0.04961   0.00000   0.00001   0.00001   0.00002   0.04963
   D196      -3.13184   0.00000   0.00001   0.00000   0.00001  -3.13183
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.000964     0.001800     YES
 RMS     Displacement     0.000153     0.001200     YES
 Predicted change in Energy=-8.919564D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,6)                  1.412          -DE/DX =    0.0                 !
 ! R2    R(1,7)                  1.4165         -DE/DX =    0.0                 !
 ! R3    R(1,12)                 1.6459         -DE/DX =    0.0                 !
 ! R4    R(1,23)                 1.6605         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.622          -DE/DX =    0.0                 !
 ! R6    R(2,8)                  1.58           -DE/DX =    0.0                 !
 ! R7    R(2,9)                  1.5785         -DE/DX =    0.0                 !
 ! R8    R(2,11)                 1.4576         -DE/DX =    0.0                 !
 ! R9    R(3,15)                 1.4051         -DE/DX =    0.0                 !
 ! R10   R(4,22)                 1.4382         -DE/DX =    0.0                 !
 ! R11   R(4,27)                 1.3814         -DE/DX =    0.0                 !
 ! R12   R(5,28)                 1.428          -DE/DX =    0.0                 !
 ! R13   R(5,29)                 1.4316         -DE/DX =    0.0                 !
 ! R14   R(8,72)                 0.9636         -DE/DX =    0.0                 !
 ! R15   R(9,73)                 0.9612         -DE/DX =    0.0                 !
 ! R16   R(10,27)                1.245          -DE/DX =    0.0                 !
 ! R17   R(12,17)                1.4338         -DE/DX =    0.0                 !
 ! R18   R(12,18)                1.4478         -DE/DX =    0.0                 !
 ! R19   R(13,16)                1.4449         -DE/DX =    0.0                 !
 ! R20   R(13,27)                1.3779         -DE/DX =    0.0                 !
 ! R21   R(13,49)                0.9945         -DE/DX =    0.0                 !
 ! R22   R(14,39)                1.3737         -DE/DX =    0.0                 !
 ! R23   R(14,74)                0.9904         -DE/DX =    0.0                 !
 ! R24   R(14,75)                0.99           -DE/DX =    0.0                 !
 ! R25   R(15,16)                1.565          -DE/DX =    0.0                 !
 ! R26   R(15,17)                1.5473         -DE/DX =    0.0                 !
 ! R27   R(15,40)                1.1335         -DE/DX =    0.0                 !
 ! R28   R(16,19)                1.5403         -DE/DX =    0.0                 !
 ! R29   R(16,41)                1.1348         -DE/DX =    0.0                 !
 ! R30   R(17,42)                1.1272         -DE/DX =    0.0                 !
 ! R31   R(17,43)                1.1326         -DE/DX =    0.0                 !
 ! R32   R(18,20)                1.5382         -DE/DX =    0.0                 !
 ! R33   R(18,44)                1.131          -DE/DX =    0.0                 !
 ! R34   R(18,45)                1.1296         -DE/DX =    0.0                 !
 ! R35   R(19,21)                1.4877         -DE/DX =    0.0                 !
 ! R36   R(19,46)                1.1227         -DE/DX =    0.0                 !
 ! R37   R(19,47)                1.1241         -DE/DX =    0.0                 !
 ! R38   R(20,24)                1.5132         -DE/DX =    0.0                 !
 ! R39   R(20,25)                1.5146         -DE/DX =    0.0                 !
 ! R40   R(20,48)                1.1276         -DE/DX =    0.0                 !
 ! R41   R(21,30)                1.4007         -DE/DX =    0.0                 !
 ! R42   R(21,31)                1.3991         -DE/DX =    0.0                 !
 ! R43   R(22,26)                1.5325         -DE/DX =    0.0                 !
 ! R44   R(22,28)                1.536          -DE/DX =    0.0                 !
 ! R45   R(22,50)                1.1211         -DE/DX =    0.0                 !
 ! R46   R(23,32)                1.4056         -DE/DX =    0.0                 !
 ! R47   R(23,33)                1.406          -DE/DX =    0.0                 !
 ! R48   R(24,51)                1.1184         -DE/DX =    0.0                 !
 ! R49   R(24,52)                1.1166         -DE/DX =    0.0                 !
 ! R50   R(24,53)                1.1169         -DE/DX =    0.0                 !
 ! R51   R(25,54)                1.1166         -DE/DX =    0.0                 !
 ! R52   R(25,55)                1.1167         -DE/DX =    0.0                 !
 ! R53   R(25,56)                1.1168         -DE/DX =    0.0                 !
 ! R54   R(26,29)                1.5234         -DE/DX =    0.0                 !
 ! R55   R(26,57)                1.1182         -DE/DX =    0.0                 !
 ! R56   R(26,58)                1.1171         -DE/DX =    0.0                 !
 ! R57   R(28,59)                1.1197         -DE/DX =    0.0                 !
 ! R58   R(28,60)                1.1203         -DE/DX =    0.0                 !
 ! R59   R(29,61)                1.1201         -DE/DX =    0.0                 !
 ! R60   R(29,62)                1.1206         -DE/DX =    0.0                 !
 ! R61   R(30,34)                1.3933         -DE/DX =    0.0                 !
 ! R62   R(30,63)                1.1007         -DE/DX =    0.0                 !
 ! R63   R(31,35)                1.3944         -DE/DX =    0.0                 !
 ! R64   R(31,64)                1.1            -DE/DX =    0.0                 !
 ! R65   R(32,36)                1.3805         -DE/DX =    0.0                 !
 ! R66   R(32,65)                1.1056         -DE/DX =    0.0                 !
 ! R67   R(33,37)                1.3827         -DE/DX =    0.0                 !
 ! R68   R(33,66)                1.1107         -DE/DX =    0.0                 !
 ! R69   R(34,38)                1.3952         -DE/DX =    0.0                 !
 ! R70   R(34,67)                1.1001         -DE/DX =    0.0                 !
 ! R71   R(35,38)                1.3943         -DE/DX =    0.0                 !
 ! R72   R(35,68)                1.0999         -DE/DX =    0.0                 !
 ! R73   R(36,39)                1.4234         -DE/DX =    0.0                 !
 ! R74   R(36,69)                1.0999         -DE/DX =    0.0                 !
 ! R75   R(37,39)                1.4212         -DE/DX =    0.0                 !
 ! R76   R(37,70)                1.1008         -DE/DX =    0.0                 !
 ! R77   R(38,71)                1.0997         -DE/DX =    0.0                 !
 ! A1    A(6,1,7)              114.7434         -DE/DX =    0.0                 !
 ! A2    A(6,1,12)             109.2708         -DE/DX =    0.0                 !
 ! A3    A(6,1,23)             109.6001         -DE/DX =    0.0                 !
 ! A4    A(7,1,12)             108.8882         -DE/DX =    0.0                 !
 ! A5    A(7,1,23)             109.6576         -DE/DX =    0.0                 !
 ! A6    A(12,1,23)            104.1442         -DE/DX =    0.0                 !
 ! A7    A(3,2,8)              103.7428         -DE/DX =    0.0                 !
 ! A8    A(3,2,9)              100.0766         -DE/DX =    0.0                 !
 ! A9    A(3,2,11)             111.1052         -DE/DX =    0.0                 !
 ! A10   A(8,2,9)              104.1687         -DE/DX =    0.0                 !
 ! A11   A(8,2,11)             115.1222         -DE/DX =    0.0                 !
 ! A12   A(9,2,11)             120.4358         -DE/DX =    0.0                 !
 ! A13   A(2,3,15)             118.4604         -DE/DX =    0.0                 !
 ! A14   A(22,4,27)            116.8858         -DE/DX =    0.0                 !
 ! A15   A(28,5,29)            110.6974         -DE/DX =    0.0                 !
 ! A16   A(2,8,72)             116.7611         -DE/DX =    0.0                 !
 ! A17   A(2,9,73)             117.4192         -DE/DX =    0.0                 !
 ! A18   A(1,12,17)            126.7975         -DE/DX =    0.0                 !
 ! A19   A(1,12,18)            117.629          -DE/DX =    0.0                 !
 ! A20   A(17,12,18)           115.379          -DE/DX =    0.0                 !
 ! A21   A(16,13,27)           120.3135         -DE/DX =    0.0                 !
 ! A22   A(16,13,49)           117.8358         -DE/DX =    0.0                 !
 ! A23   A(27,13,49)           117.3177         -DE/DX =    0.0                 !
 ! A24   A(39,14,74)           118.5456         -DE/DX =    0.0                 !
 ! A25   A(39,14,75)           118.6541         -DE/DX =    0.0                 !
 ! A26   A(74,14,75)           117.6159         -DE/DX =    0.0                 !
 ! A27   A(3,15,16)            108.8165         -DE/DX =    0.0                 !
 ! A28   A(3,15,17)            111.5972         -DE/DX =    0.0                 !
 ! A29   A(3,15,40)            109.3287         -DE/DX =    0.0                 !
 ! A30   A(16,15,17)           110.3021         -DE/DX =    0.0                 !
 ! A31   A(16,15,40)           107.2392         -DE/DX =    0.0                 !
 ! A32   A(17,15,40)           109.4515         -DE/DX =    0.0                 !
 ! A33   A(13,16,15)           114.84           -DE/DX =    0.0                 !
 ! A34   A(13,16,19)           111.7647         -DE/DX =    0.0                 !
 ! A35   A(13,16,41)           106.3743         -DE/DX =    0.0                 !
 ! A36   A(15,16,19)           108.9617         -DE/DX =    0.0                 !
 ! A37   A(15,16,41)           106.9195         -DE/DX =    0.0                 !
 ! A38   A(19,16,41)           107.6005         -DE/DX =    0.0                 !
 ! A39   A(12,17,15)           118.3691         -DE/DX =    0.0                 !
 ! A40   A(12,17,42)           108.5447         -DE/DX =    0.0                 !
 ! A41   A(12,17,43)           108.1106         -DE/DX =    0.0                 !
 ! A42   A(15,17,42)           107.7923         -DE/DX =    0.0                 !
 ! A43   A(15,17,43)           105.6738         -DE/DX =    0.0                 !
 ! A44   A(42,17,43)           107.9307         -DE/DX =    0.0                 !
 ! A45   A(12,18,20)           115.8292         -DE/DX =    0.0                 !
 ! A46   A(12,18,44)           108.388          -DE/DX =    0.0                 !
 ! A47   A(12,18,45)           108.6005         -DE/DX =    0.0                 !
 ! A48   A(20,18,44)           108.4645         -DE/DX =    0.0                 !
 ! A49   A(20,18,45)           108.3964         -DE/DX =    0.0                 !
 ! A50   A(44,18,45)           106.8061         -DE/DX =    0.0                 !
 ! A51   A(16,19,21)           112.0018         -DE/DX =    0.0                 !
 ! A52   A(16,19,46)           110.3787         -DE/DX =    0.0                 !
 ! A53   A(16,19,47)           107.5809         -DE/DX =    0.0                 !
 ! A54   A(21,19,46)           110.0636         -DE/DX =    0.0                 !
 ! A55   A(21,19,47)           109.124          -DE/DX =    0.0                 !
 ! A56   A(46,19,47)           107.5511         -DE/DX =    0.0                 !
 ! A57   A(18,20,24)           110.7394         -DE/DX =    0.0                 !
 ! A58   A(18,20,25)           109.2049         -DE/DX =    0.0                 !
 ! A59   A(18,20,48)           109.1827         -DE/DX =    0.0                 !
 ! A60   A(24,20,25)           110.3369         -DE/DX =    0.0                 !
 ! A61   A(24,20,48)           108.6824         -DE/DX =    0.0                 !
 ! A62   A(25,20,48)           108.6557         -DE/DX =    0.0                 !
 ! A63   A(19,21,30)           120.0933         -DE/DX =    0.0                 !
 ! A64   A(19,21,31)           120.5346         -DE/DX =    0.0                 !
 ! A65   A(30,21,31)           119.3654         -DE/DX =    0.0                 !
 ! A66   A(4,22,26)            106.6911         -DE/DX =    0.0                 !
 ! A67   A(4,22,28)            109.5823         -DE/DX =    0.0                 !
 ! A68   A(4,22,50)            110.3465         -DE/DX =    0.0                 !
 ! A69   A(26,22,28)           105.5952         -DE/DX =    0.0                 !
 ! A70   A(26,22,50)           112.4495         -DE/DX =    0.0                 !
 ! A71   A(28,22,50)           111.9368         -DE/DX =    0.0                 !
 ! A72   A(1,23,32)            120.0986         -DE/DX =    0.0                 !
 ! A73   A(1,23,33)            122.0523         -DE/DX =    0.0                 !
 ! A74   A(32,23,33)           117.6735         -DE/DX =    0.0                 !
 ! A75   A(20,24,51)           110.538          -DE/DX =    0.0                 !
 ! A76   A(20,24,52)           110.1447         -DE/DX =    0.0                 !
 ! A77   A(20,24,53)           110.7811         -DE/DX =    0.0                 !
 ! A78   A(51,24,52)           108.2313         -DE/DX =    0.0                 !
 ! A79   A(51,24,53)           108.6307         -DE/DX =    0.0                 !
 ! A80   A(52,24,53)           108.4423         -DE/DX =    0.0                 !
 ! A81   A(20,25,54)           110.7144         -DE/DX =    0.0                 !
 ! A82   A(20,25,55)           109.9519         -DE/DX =    0.0                 !
 ! A83   A(20,25,56)           110.6821         -DE/DX =    0.0                 !
 ! A84   A(54,25,55)           108.4897         -DE/DX =    0.0                 !
 ! A85   A(54,25,56)           108.5315         -DE/DX =    0.0                 !
 ! A86   A(55,25,56)           108.4034         -DE/DX =    0.0                 !
 ! A87   A(22,26,29)           105.471          -DE/DX =    0.0                 !
 ! A88   A(22,26,57)           110.7663         -DE/DX =    0.0                 !
 ! A89   A(22,26,58)           110.0069         -DE/DX =    0.0                 !
 ! A90   A(29,26,57)           111.1762         -DE/DX =    0.0                 !
 ! A91   A(29,26,58)           111.1863         -DE/DX =    0.0                 !
 ! A92   A(57,26,58)           108.2402         -DE/DX =    0.0                 !
 ! A93   A(4,27,10)            119.3956         -DE/DX =    0.0                 !
 ! A94   A(4,27,13)            112.0724         -DE/DX =    0.0                 !
 ! A95   A(10,27,13)           128.4832         -DE/DX =    0.0                 !
 ! A96   A(5,28,22)            108.5689         -DE/DX =    0.0                 !
 ! A97   A(5,28,59)            106.6546         -DE/DX =    0.0                 !
 ! A98   A(5,28,60)            107.8281         -DE/DX =    0.0                 !
 ! A99   A(22,28,59)           111.7182         -DE/DX =    0.0                 !
 ! A100  A(22,28,60)           111.5323         -DE/DX =    0.0                 !
 ! A101  A(59,28,60)           110.3239         -DE/DX =    0.0                 !
 ! A102  A(5,29,26)            109.0406         -DE/DX =    0.0                 !
 ! A103  A(5,29,61)            106.2686         -DE/DX =    0.0                 !
 ! A104  A(5,29,62)            107.2781         -DE/DX =    0.0                 !
 ! A105  A(26,29,61)           112.4392         -DE/DX =    0.0                 !
 ! A106  A(26,29,62)           111.8279         -DE/DX =    0.0                 !
 ! A107  A(61,29,62)           109.7012         -DE/DX =    0.0                 !
 ! A108  A(21,30,34)           120.2559         -DE/DX =    0.0                 !
 ! A109  A(21,30,63)           119.7757         -DE/DX =    0.0                 !
 ! A110  A(34,30,63)           119.9683         -DE/DX =    0.0                 !
 ! A111  A(21,31,35)           120.2566         -DE/DX =    0.0                 !
 ! A112  A(21,31,64)           119.9796         -DE/DX =    0.0                 !
 ! A113  A(35,31,64)           119.7637         -DE/DX =    0.0                 !
 ! A114  A(23,32,36)           122.0598         -DE/DX =    0.0                 !
 ! A115  A(23,32,65)           118.7143         -DE/DX =    0.0                 !
 ! A116  A(36,32,65)           119.2122         -DE/DX =    0.0                 !
 ! A117  A(23,33,37)           121.6458         -DE/DX =    0.0                 !
 ! A118  A(23,33,66)           119.6886         -DE/DX =    0.0                 !
 ! A119  A(37,33,66)           118.6635         -DE/DX =    0.0                 !
 ! A120  A(30,34,38)           120.1357         -DE/DX =    0.0                 !
 ! A121  A(30,34,67)           119.8379         -DE/DX =    0.0                 !
 ! A122  A(38,34,67)           120.0263         -DE/DX =    0.0                 !
 ! A123  A(31,35,38)           120.1439         -DE/DX =    0.0                 !
 ! A124  A(31,35,68)           119.8233         -DE/DX =    0.0                 !
 ! A125  A(38,35,68)           120.0327         -DE/DX =    0.0                 !
 ! A126  A(32,36,39)           120.0949         -DE/DX =    0.0                 !
 ! A127  A(32,36,69)           119.8137         -DE/DX =    0.0                 !
 ! A128  A(39,36,69)           120.0906         -DE/DX =    0.0                 !
 ! A129  A(33,37,39)           120.4455         -DE/DX =    0.0                 !
 ! A130  A(33,37,70)           119.3223         -DE/DX =    0.0                 !
 ! A131  A(39,37,70)           120.2322         -DE/DX =    0.0                 !
 ! A132  A(34,38,35)           119.8423         -DE/DX =    0.0                 !
 ! A133  A(34,38,71)           120.0633         -DE/DX =    0.0                 !
 ! A134  A(35,38,71)           120.0944         -DE/DX =    0.0                 !
 ! A135  A(14,39,36)           120.897          -DE/DX =    0.0                 !
 ! A136  A(14,39,37)           120.9882         -DE/DX =    0.0                 !
 ! A137  A(36,39,37)           118.0747         -DE/DX =    0.0                 !
 ! D1    D(6,1,12,17)          138.3847         -DE/DX =    0.0                 !
 ! D2    D(6,1,12,18)          -36.2878         -DE/DX =    0.0                 !
 ! D3    D(7,1,12,17)          -95.5819         -DE/DX =    0.0                 !
 ! D4    D(7,1,12,18)           89.7455         -DE/DX =    0.0                 !
 ! D5    D(23,1,12,17)          21.3468         -DE/DX =    0.0                 !
 ! D6    D(23,1,12,18)        -153.3258         -DE/DX =    0.0                 !
 ! D7    D(6,1,23,32)          -33.6212         -DE/DX =    0.0                 !
 ! D8    D(6,1,23,33)          141.4502         -DE/DX =    0.0                 !
 ! D9    D(7,1,23,32)         -160.4191         -DE/DX =    0.0                 !
 ! D10   D(7,1,23,33)           14.6522         -DE/DX =    0.0                 !
 ! D11   D(12,1,23,32)          83.188          -DE/DX =    0.0                 !
 ! D12   D(12,1,23,33)        -101.7406         -DE/DX =    0.0                 !
 ! D13   D(8,2,3,15)           121.5504         -DE/DX =    0.0                 !
 ! D14   D(9,2,3,15)          -131.0281         -DE/DX =    0.0                 !
 ! D15   D(11,2,3,15)           -2.7051         -DE/DX =    0.0                 !
 ! D16   D(3,2,8,72)           -89.983          -DE/DX =    0.0                 !
 ! D17   D(9,2,8,72)           165.6865         -DE/DX =    0.0                 !
 ! D18   D(11,2,8,72)           31.6248         -DE/DX =    0.0                 !
 ! D19   D(3,2,9,73)             3.8152         -DE/DX =    0.0                 !
 ! D20   D(8,2,9,73)           110.896          -DE/DX =    0.0                 !
 ! D21   D(11,2,9,73)         -118.0946         -DE/DX =    0.0                 !
 ! D22   D(2,3,15,16)          110.0891         -DE/DX =    0.0                 !
 ! D23   D(2,3,15,17)         -127.9641         -DE/DX =    0.0                 !
 ! D24   D(2,3,15,40)           -6.7391         -DE/DX =    0.0                 !
 ! D25   D(27,4,22,26)         147.4388         -DE/DX =    0.0                 !
 ! D26   D(27,4,22,28)         -98.6977         -DE/DX =    0.0                 !
 ! D27   D(27,4,22,50)          25.0008         -DE/DX =    0.0                 !
 ! D28   D(22,4,27,10)          -7.9025         -DE/DX =    0.0                 !
 ! D29   D(22,4,27,13)         169.7713         -DE/DX =    0.0                 !
 ! D30   D(29,5,28,22)           7.0746         -DE/DX =    0.0                 !
 ! D31   D(29,5,28,59)         127.6022         -DE/DX =    0.0                 !
 ! D32   D(29,5,28,60)        -113.9061         -DE/DX =    0.0                 !
 ! D33   D(28,5,29,26)          -8.446          -DE/DX =    0.0                 !
 ! D34   D(28,5,29,61)        -129.8691         -DE/DX =    0.0                 !
 ! D35   D(28,5,29,62)         112.8378         -DE/DX =    0.0                 !
 ! D36   D(1,12,17,15)          65.648          -DE/DX =    0.0                 !
 ! D37   D(1,12,17,42)        -171.1602         -DE/DX =    0.0                 !
 ! D38   D(1,12,17,43)         -54.3287         -DE/DX =    0.0                 !
 ! D39   D(18,12,17,15)       -119.5758         -DE/DX =    0.0                 !
 ! D40   D(18,12,17,42)          3.616          -DE/DX =    0.0                 !
 ! D41   D(18,12,17,43)        120.4475         -DE/DX =    0.0                 !
 ! D42   D(1,12,18,20)        -108.4725         -DE/DX =    0.0                 !
 ! D43   D(1,12,18,44)          13.6486         -DE/DX =    0.0                 !
 ! D44   D(1,12,18,45)         129.3296         -DE/DX =    0.0                 !
 ! D45   D(17,12,18,20)         76.2477         -DE/DX =    0.0                 !
 ! D46   D(17,12,18,44)       -161.6312         -DE/DX =    0.0                 !
 ! D47   D(17,12,18,45)        -45.9502         -DE/DX =    0.0                 !
 ! D48   D(27,13,16,15)        -79.7344         -DE/DX =    0.0                 !
 ! D49   D(27,13,16,19)        155.4897         -DE/DX =    0.0                 !
 ! D50   D(27,13,16,41)         38.3176         -DE/DX =    0.0                 !
 ! D51   D(49,13,16,15)         75.7568         -DE/DX =    0.0                 !
 ! D52   D(49,13,16,19)        -49.0191         -DE/DX =    0.0                 !
 ! D53   D(49,13,16,41)       -166.1912         -DE/DX =    0.0                 !
 ! D54   D(16,13,27,4)         167.8418         -DE/DX =    0.0                 !
 ! D55   D(16,13,27,10)        -14.7476         -DE/DX =    0.0                 !
 ! D56   D(49,13,27,4)          12.2276         -DE/DX =    0.0                 !
 ! D57   D(49,13,27,10)       -170.3617         -DE/DX =    0.0                 !
 ! D58   D(74,14,39,36)        168.5255         -DE/DX =    0.0                 !
 ! D59   D(74,14,39,37)        -13.8226         -DE/DX =    0.0                 !
 ! D60   D(75,14,39,36)         14.5521         -DE/DX =    0.0                 !
 ! D61   D(75,14,39,37)       -167.796          -DE/DX =    0.0                 !
 ! D62   D(3,15,16,13)          57.0905         -DE/DX =    0.0                 !
 ! D63   D(3,15,16,19)        -176.6751         -DE/DX =    0.0                 !
 ! D64   D(3,15,16,41)         -60.6536         -DE/DX =    0.0                 !
 ! D65   D(17,15,16,13)        -65.6395         -DE/DX =    0.0                 !
 ! D66   D(17,15,16,19)         60.5949         -DE/DX =    0.0                 !
 ! D67   D(17,15,16,41)        176.6164         -DE/DX =    0.0                 !
 ! D68   D(40,15,16,13)        175.2454         -DE/DX =    0.0                 !
 ! D69   D(40,15,16,19)        -58.5202         -DE/DX =    0.0                 !
 ! D70   D(40,15,16,41)         57.5014         -DE/DX =    0.0                 !
 ! D71   D(3,15,17,12)          51.2925         -DE/DX =    0.0                 !
 ! D72   D(3,15,17,42)         -72.2741         -DE/DX =    0.0                 !
 ! D73   D(3,15,17,43)         172.5204         -DE/DX =    0.0                 !
 ! D74   D(16,15,17,12)        172.3784         -DE/DX =    0.0                 !
 ! D75   D(16,15,17,42)         48.8119         -DE/DX =    0.0                 !
 ! D76   D(16,15,17,43)        -66.3936         -DE/DX =    0.0                 !
 ! D77   D(40,15,17,12)        -69.8612         -DE/DX =    0.0                 !
 ! D78   D(40,15,17,42)        166.5722         -DE/DX =    0.0                 !
 ! D79   D(40,15,17,43)         51.3668         -DE/DX =    0.0                 !
 ! D80   D(13,16,19,21)        -69.9536         -DE/DX =    0.0                 !
 ! D81   D(13,16,19,46)         53.0583         -DE/DX =    0.0                 !
 ! D82   D(13,16,19,47)        170.1331         -DE/DX =    0.0                 !
 ! D83   D(15,16,19,21)        162.061          -DE/DX =    0.0                 !
 ! D84   D(15,16,19,46)        -74.9272         -DE/DX =    0.0                 !
 ! D85   D(15,16,19,47)         42.1477         -DE/DX =    0.0                 !
 ! D86   D(41,16,19,21)         46.477          -DE/DX =    0.0                 !
 ! D87   D(41,16,19,46)        169.4889         -DE/DX =    0.0                 !
 ! D88   D(41,16,19,47)        -73.4363         -DE/DX =    0.0                 !
 ! D89   D(12,18,20,24)         84.1364         -DE/DX =    0.0                 !
 ! D90   D(12,18,20,25)       -154.1672         -DE/DX =    0.0                 !
 ! D91   D(12,18,20,48)        -35.4929         -DE/DX =    0.0                 !
 ! D92   D(44,18,20,24)        -37.944          -DE/DX =    0.0                 !
 ! D93   D(44,18,20,25)         83.7523         -DE/DX =    0.0                 !
 ! D94   D(44,18,20,48)       -157.5734         -DE/DX =    0.0                 !
 ! D95   D(45,18,20,24)       -153.5574         -DE/DX =    0.0                 !
 ! D96   D(45,18,20,25)        -31.861          -DE/DX =    0.0                 !
 ! D97   D(45,18,20,48)         86.8132         -DE/DX =    0.0                 !
 ! D98   D(16,19,21,30)        -70.0927         -DE/DX =    0.0                 !
 ! D99   D(16,19,21,31)        110.8556         -DE/DX =    0.0                 !
 ! D100  D(46,19,21,30)        166.7174         -DE/DX =    0.0                 !
 ! D101  D(46,19,21,31)        -12.3343         -DE/DX =    0.0                 !
 ! D102  D(47,19,21,30)         48.9143         -DE/DX =    0.0                 !
 ! D103  D(47,19,21,31)       -130.1374         -DE/DX =    0.0                 !
 ! D104  D(18,20,24,51)        -56.6414         -DE/DX =    0.0                 !
 ! D105  D(18,20,24,52)       -176.1984         -DE/DX =    0.0                 !
 ! D106  D(18,20,24,53)         63.8268         -DE/DX =    0.0                 !
 ! D107  D(25,20,24,51)       -177.6702         -DE/DX =    0.0                 !
 ! D108  D(25,20,24,52)         62.7728         -DE/DX =    0.0                 !
 ! D109  D(25,20,24,53)        -57.202          -DE/DX =    0.0                 !
 ! D110  D(48,20,24,51)         63.2878         -DE/DX =    0.0                 !
 ! D111  D(48,20,24,52)        -56.2692         -DE/DX =    0.0                 !
 ! D112  D(48,20,24,53)       -176.2439         -DE/DX =    0.0                 !
 ! D113  D(18,20,25,54)         63.132          -DE/DX =    0.0                 !
 ! D114  D(18,20,25,55)       -177.0016         -DE/DX =    0.0                 !
 ! D115  D(18,20,25,56)        -57.2629         -DE/DX =    0.0                 !
 ! D116  D(24,20,25,54)       -174.9286         -DE/DX =    0.0                 !
 ! D117  D(24,20,25,55)        -55.0622         -DE/DX =    0.0                 !
 ! D118  D(24,20,25,56)         64.6765         -DE/DX =    0.0                 !
 ! D119  D(48,20,25,54)        -55.8704         -DE/DX =    0.0                 !
 ! D120  D(48,20,25,55)         63.9961         -DE/DX =    0.0                 !
 ! D121  D(48,20,25,56)       -176.2653         -DE/DX =    0.0                 !
 ! D122  D(19,21,30,34)       -179.233          -DE/DX =    0.0                 !
 ! D123  D(19,21,30,63)          0.837          -DE/DX =    0.0                 !
 ! D124  D(31,21,30,34)         -0.1702         -DE/DX =    0.0                 !
 ! D125  D(31,21,30,63)        179.8998         -DE/DX =    0.0                 !
 ! D126  D(19,21,31,35)        179.1754         -DE/DX =    0.0                 !
 ! D127  D(19,21,31,64)         -0.9138         -DE/DX =    0.0                 !
 ! D128  D(30,21,31,35)          0.1168         -DE/DX =    0.0                 !
 ! D129  D(30,21,31,64)       -179.9724         -DE/DX =    0.0                 !
 ! D130  D(4,22,26,29)         114.5532         -DE/DX =    0.0                 !
 ! D131  D(4,22,26,57)          -5.8321         -DE/DX =    0.0                 !
 ! D132  D(4,22,26,58)        -125.4567         -DE/DX =    0.0                 !
 ! D133  D(28,22,26,29)         -1.9961         -DE/DX =    0.0                 !
 ! D134  D(28,22,26,57)       -122.3814         -DE/DX =    0.0                 !
 ! D135  D(28,22,26,58)        117.994          -DE/DX =    0.0                 !
 ! D136  D(50,22,26,29)       -124.3393         -DE/DX =    0.0                 !
 ! D137  D(50,22,26,57)        115.2753         -DE/DX =    0.0                 !
 ! D138  D(50,22,26,58)         -4.3493         -DE/DX =    0.0                 !
 ! D139  D(4,22,28,5)         -117.4543         -DE/DX =    0.0                 !
 ! D140  D(4,22,28,59)         125.2069         -DE/DX =    0.0                 !
 ! D141  D(4,22,28,60)           1.215          -DE/DX =    0.0                 !
 ! D142  D(26,22,28,5)          -2.8855         -DE/DX =    0.0                 !
 ! D143  D(26,22,28,59)       -120.2243         -DE/DX =    0.0                 !
 ! D144  D(26,22,28,60)        115.7838         -DE/DX =    0.0                 !
 ! D145  D(50,22,28,5)         119.786          -DE/DX =    0.0                 !
 ! D146  D(50,22,28,59)          2.4472         -DE/DX =    0.0                 !
 ! D147  D(50,22,28,60)       -121.5446         -DE/DX =    0.0                 !
 ! D148  D(1,23,32,36)         175.9709         -DE/DX =    0.0                 !
 ! D149  D(1,23,32,65)          -2.6747         -DE/DX =    0.0                 !
 ! D150  D(33,23,32,36)          0.6873         -DE/DX =    0.0                 !
 ! D151  D(33,23,32,65)       -177.9583         -DE/DX =    0.0                 !
 ! D152  D(1,23,33,37)        -175.8561         -DE/DX =    0.0                 !
 ! D153  D(1,23,33,66)           3.6126         -DE/DX =    0.0                 !
 ! D154  D(32,23,33,37)         -0.6707         -DE/DX =    0.0                 !
 ! D155  D(32,23,33,66)        178.7981         -DE/DX =    0.0                 !
 ! D156  D(22,26,29,5)           6.2594         -DE/DX =    0.0                 !
 ! D157  D(22,26,29,61)        123.8503         -DE/DX =    0.0                 !
 ! D158  D(22,26,29,62)       -112.2108         -DE/DX =    0.0                 !
 ! D159  D(57,26,29,5)         126.3754         -DE/DX =    0.0                 !
 ! D160  D(57,26,29,61)       -116.0337         -DE/DX =    0.0                 !
 ! D161  D(57,26,29,62)          7.9052         -DE/DX =    0.0                 !
 ! D162  D(58,26,29,5)        -112.9505         -DE/DX =    0.0                 !
 ! D163  D(58,26,29,61)          4.6405         -DE/DX =    0.0                 !
 ! D164  D(58,26,29,62)        128.5794         -DE/DX =    0.0                 !
 ! D165  D(21,30,34,38)          0.1076         -DE/DX =    0.0                 !
 ! D166  D(21,30,34,67)       -179.7985         -DE/DX =    0.0                 !
 ! D167  D(63,30,34,38)       -179.9626         -DE/DX =    0.0                 !
 ! D168  D(63,30,34,67)          0.1313         -DE/DX =    0.0                 !
 ! D169  D(21,31,35,38)         -0.0008         -DE/DX =    0.0                 !
 ! D170  D(21,31,35,68)        179.8928         -DE/DX =    0.0                 !
 ! D171  D(64,31,35,38)       -179.9117         -DE/DX =    0.0                 !
 ! D172  D(64,31,35,68)         -0.0181         -DE/DX =    0.0                 !
 ! D173  D(23,32,36,39)         -0.0919         -DE/DX =    0.0                 !
 ! D174  D(23,32,36,69)       -179.7613         -DE/DX =    0.0                 !
 ! D175  D(65,32,36,39)        178.5471         -DE/DX =    0.0                 !
 ! D176  D(65,32,36,69)         -1.1222         -DE/DX =    0.0                 !
 ! D177  D(23,33,37,39)          0.0619         -DE/DX =    0.0                 !
 ! D178  D(23,33,37,70)       -179.9558         -DE/DX =    0.0                 !
 ! D179  D(66,33,37,39)       -179.4121         -DE/DX =    0.0                 !
 ! D180  D(66,33,37,70)          0.5702         -DE/DX =    0.0                 !
 ! D181  D(30,34,38,35)          0.0098         -DE/DX =    0.0                 !
 ! D182  D(30,34,38,71)       -179.9276         -DE/DX =    0.0                 !
 ! D183  D(67,34,38,35)        179.9157         -DE/DX =    0.0                 !
 ! D184  D(67,34,38,71)         -0.0217         -DE/DX =    0.0                 !
 ! D185  D(31,35,38,34)         -0.0631         -DE/DX =    0.0                 !
 ! D186  D(31,35,38,71)        179.8742         -DE/DX =    0.0                 !
 ! D187  D(68,35,38,34)       -179.9565         -DE/DX =    0.0                 !
 ! D188  D(68,35,38,71)         -0.0191         -DE/DX =    0.0                 !
 ! D189  D(32,36,39,14)        177.1928         -DE/DX =    0.0                 !
 ! D190  D(32,36,39,37)         -0.5259         -DE/DX =    0.0                 !
 ! D191  D(69,36,39,14)         -3.1388         -DE/DX =    0.0                 !
 ! D192  D(69,36,39,37)        179.1426         -DE/DX =    0.0                 !
 ! D193  D(33,37,39,14)       -177.1754         -DE/DX =    0.0                 !
 ! D194  D(33,37,39,36)          0.541          -DE/DX =    0.0                 !
 ! D195  D(70,37,39,14)          2.8424         -DE/DX =    0.0                 !
 ! D196  D(70,37,39,36)       -179.4411         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H36N3O9PS
 Framework group  C1[X(C25H36N3O9PS)]
 Deg. of freedom   219
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         16           0       -3.289009   -1.770815   -0.559498
      2         15           0       -0.417518   -1.250661    2.560320
      3          8           0        0.127379   -0.993203    1.054390
      4          8           0        3.804758   -0.377747   -0.523542
      5          8           0        7.189582   -0.349868   -0.652393
      6          8           0       -4.074524   -2.489397   -1.487021
      7          8           0       -3.234577   -2.338814    0.737022
      8          8           0       -0.909627   -2.751721    2.529914
      9          8           0        0.951855   -1.308767    3.343352
     10          8           0        2.897023    0.067021    1.507461
     11          8           0       -1.435431   -0.272962    2.924486
     12          7           0       -1.756698   -1.625993   -1.142500
     13          7           0        1.841125    0.796697   -0.476548
     14          7           0       -5.421199    3.692107   -0.249301
     15          6           0       -0.452721    0.040541    0.300003
     16          6           0        0.593218    1.192826    0.134558
     17          6           0       -0.922929   -0.460844   -1.086271
     18          6           0       -1.212933   -2.742857   -1.886202
     19          6           0       -0.066099    2.362713   -0.619806
     20          6           0       -0.114434   -3.550816   -1.174373
     21          6           0        0.689800    3.632646   -0.449014
     22          6           0        4.978769   -0.865888    0.148602
     23          6           0       -3.835379   -0.205825   -0.461252
     24          6           0       -0.722392   -4.590648   -0.258476
     25          6           0        0.767542   -4.214192   -2.211741
     26          6           0        5.491716   -2.055822   -0.669712
     27          6           0        2.809449    0.160310    0.269034
     28          6           0        6.089521    0.192735    0.078840
     29          6           0        6.845018   -1.619713   -1.216621
     30          6           0        0.700912    4.281873    0.792068
     31          6           0        1.378482    4.200324   -1.526433
     32          6           0       -4.362996    0.429332   -1.598796
     33          6           0       -3.885645    0.491764    0.758455
     34          6           0        1.394559    5.479670    0.951591
     35          6           0        2.070925    5.399739   -1.364228
     36          6           0       -4.903005    1.698744   -1.545046
     37          6           0       -4.420167    1.764010    0.845042
     38          6           0        2.080761    6.040617   -0.125982
     39          6           0       -4.940230    2.406856   -0.310884
     40          1           0       -1.336566    0.467926    0.866532
     41          1           0        0.849732    1.558339    1.177856
     42          1           0       -0.005803   -0.645629   -1.714959
     43          1           0       -1.493120    0.402656   -1.546707
     44          1           0       -2.060894   -3.444104   -2.147639
     45          1           0       -0.795622   -2.356764   -2.862363
     46          1           0       -0.165895    2.117654   -1.710847
     47          1           0       -1.102894    2.492677   -0.205358
     48          1           0        0.518673   -2.851329   -0.556753
     49          1           0        1.849612    0.646112   -1.459587
     50          1           0        4.734019   -1.147122    1.205940
     51          1           0       -1.407478   -4.108457    0.482459
     52          1           0        0.080975   -5.124274    0.304294
     53          1           0       -1.303340   -5.343613   -0.844229
     54          1           0        1.291178   -3.448296   -2.832951
     55          1           0        1.536786   -4.848289   -1.708586
     56          1           0        0.161131   -4.864854   -2.887132
     57          1           0        4.782032   -2.302935   -1.497720
     58          1           0        5.591763   -2.955274   -0.014850
     59          1           0        6.477798    0.453532    1.096116
     60          1           0        5.744985    1.115663   -0.454519
     61          1           0        7.668349   -2.323573   -0.931486
     62          1           0        6.823740   -1.494472   -2.329974
     63          1           0        0.159983    3.842100    1.643881
     64          1           0        1.376091    3.699285   -2.505714
     65          1           0       -4.363463   -0.117012   -2.560025
     66          1           0       -3.496490    0.013389    1.682220
     67          1           0        1.401451    5.982014    1.930226
     68          1           0        2.611415    5.838805   -2.215653
     69          1           0       -5.309355    2.159247   -2.457519
     70          1           0       -4.439539    2.275432    1.819656
     71          1           0        2.628847    6.985459    0.001570
     72          1           0       -1.828707   -2.902097    2.282409
     73          1           0        1.755018   -1.137327    2.843830
     74          1           0       -5.593372    4.090853    0.640767
     75          1           0       -5.938679    4.042640   -1.017077
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0992123      0.0669411      0.0491796

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --   -1.52409  -1.49267  -1.47595  -1.45580  -1.44849
 Alpha  occ. eigenvalues --   -1.40654  -1.38313  -1.37688  -1.36256  -1.35888
 Alpha  occ. eigenvalues --   -1.34884  -1.33747  -1.33351  -1.29143  -1.26470
 Alpha  occ. eigenvalues --   -1.24544  -1.19577  -1.17619  -1.16306  -1.15167
 Alpha  occ. eigenvalues --   -1.11699  -1.10069  -1.05032  -1.01988  -0.97547
 Alpha  occ. eigenvalues --   -0.93774  -0.89688  -0.88186  -0.88086  -0.86271
 Alpha  occ. eigenvalues --   -0.86123  -0.83323  -0.81311  -0.79649  -0.77577
 Alpha  occ. eigenvalues --   -0.76866  -0.73680  -0.73283  -0.72230  -0.70319
 Alpha  occ. eigenvalues --   -0.68845  -0.68080  -0.67861  -0.66822  -0.66290
 Alpha  occ. eigenvalues --   -0.65462  -0.64013  -0.63626  -0.62557  -0.61854
 Alpha  occ. eigenvalues --   -0.61272  -0.60356  -0.59862  -0.59382  -0.58907
 Alpha  occ. eigenvalues --   -0.57810  -0.57568  -0.57326  -0.56928  -0.56608
 Alpha  occ. eigenvalues --   -0.55923  -0.55541  -0.54683  -0.53893  -0.53776
 Alpha  occ. eigenvalues --   -0.53602  -0.53173  -0.53049  -0.52801  -0.52564
 Alpha  occ. eigenvalues --   -0.52034  -0.51914  -0.51535  -0.51031  -0.50253
 Alpha  occ. eigenvalues --   -0.49816  -0.48966  -0.48787  -0.48272  -0.48144
 Alpha  occ. eigenvalues --   -0.47403  -0.47181  -0.47119  -0.46935  -0.46912
 Alpha  occ. eigenvalues --   -0.46577  -0.46009  -0.45543  -0.45190  -0.45041
 Alpha  occ. eigenvalues --   -0.44723  -0.44596  -0.44364  -0.44078  -0.43695
 Alpha  occ. eigenvalues --   -0.43423  -0.43297  -0.42774  -0.42649  -0.42413
 Alpha  occ. eigenvalues --   -0.41841  -0.39078  -0.38244  -0.37838  -0.37287
 Alpha  occ. eigenvalues --   -0.36257  -0.35511  -0.34188
 Alpha virt. eigenvalues --   -0.02252  -0.00955   0.00654   0.00761   0.01317
 Alpha virt. eigenvalues --    0.03205   0.03964   0.04511   0.06844   0.07803
 Alpha virt. eigenvalues --    0.08405   0.09455   0.10062   0.10372   0.10701
 Alpha virt. eigenvalues --    0.10812   0.11427   0.11515   0.11661   0.11790
 Alpha virt. eigenvalues --    0.12140   0.12445   0.12521   0.12779   0.12852
 Alpha virt. eigenvalues --    0.13100   0.13219   0.13464   0.13640   0.13817
 Alpha virt. eigenvalues --    0.13896   0.13992   0.14013   0.14201   0.14305
 Alpha virt. eigenvalues --    0.14551   0.14570   0.14639   0.14662   0.14998
 Alpha virt. eigenvalues --    0.15100   0.15236   0.15354   0.15524   0.15676
 Alpha virt. eigenvalues --    0.15961   0.16158   0.16200   0.16348   0.16398
 Alpha virt. eigenvalues --    0.16515   0.16722   0.16737   0.16770   0.16848
 Alpha virt. eigenvalues --    0.16975   0.17164   0.17361   0.17430   0.17446
 Alpha virt. eigenvalues --    0.17877   0.17949   0.18004   0.18121   0.18162
 Alpha virt. eigenvalues --    0.18476   0.18872   0.18900   0.19123   0.19563
 Alpha virt. eigenvalues --    0.19711   0.19733   0.19832   0.19938   0.20252
 Alpha virt. eigenvalues --    0.20974   0.21162   0.21266   0.21678   0.22027
 Alpha virt. eigenvalues --    0.22038   0.23511   0.25583   0.26829
          Condensed to atoms (all electrons):
 Mulliken atomic charges:
              1
     1  S    2.874029
     2  P    2.626355
     3  O   -0.753013
     4  O   -0.280749
     5  O   -0.278310
     6  O   -0.936800
     7  O   -0.973087
     8  O   -0.798492
     9  O   -0.781954
    10  O   -0.429576
    11  O   -1.106146
    12  N   -0.827010
    13  N   -0.322366
    14  N   -0.362780
    15  C    0.017694
    16  C    0.015360
    17  C   -0.005456
    18  C   -0.026270
    19  C   -0.127071
    20  C   -0.130653
    21  C   -0.078007
    22  C    0.020110
    23  C   -0.929913
    24  C   -0.214804
    25  C   -0.207480
    26  C   -0.195900
    27  C    0.414911
    28  C   -0.043344
    29  C   -0.022751
    30  C   -0.122879
    31  C   -0.121040
    32  C    0.033849
    33  C    0.037723
    34  C   -0.124716
    35  C   -0.127726
    36  C   -0.246651
    37  C   -0.241953
    38  C   -0.126280
    39  C    0.167992
    40  H    0.124690
    41  H    0.132223
    42  H    0.096540
    43  H    0.082040
    44  H    0.113528
    45  H    0.079324
    46  H    0.089905
    47  H    0.111245
    48  H    0.111037
    49  H    0.234059
    50  H    0.136824
    51  H    0.091965
    52  H    0.079967
    53  H    0.071990
    54  H    0.066464
    55  H    0.078436
    56  H    0.074428
    57  H    0.114384
    58  H    0.103372
    59  H    0.103692
    60  H    0.100797
    61  H    0.093069
    62  H    0.085143
    63  H    0.136520
    64  H    0.127362
    65  H    0.147376
    66  H    0.189262
    67  H    0.134766
    68  H    0.132580
    69  H    0.139807
    70  H    0.149298
    71  H    0.133234
    72  H    0.314808
    73  H    0.310539
    74  H    0.223495
    75  H    0.220989
 Sum of Mulliken atomic charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
              1
     1  S    2.874029
     2  P    2.626355
     3  O   -0.753013
     4  O   -0.280749
     5  O   -0.278310
     6  O   -0.936800
     7  O   -0.973087
     8  O   -0.483685
     9  O   -0.471416
    10  O   -0.429576
    11  O   -1.106146
    12  N   -0.827010
    13  N   -0.088307
    14  N    0.081704
    15  C    0.142384
    16  C    0.147583
    17  C    0.173124
    18  C    0.166582
    19  C    0.074079
    20  C   -0.019616
    21  C   -0.078007
    22  C    0.156935
    23  C   -0.929913
    24  C    0.029118
    25  C    0.011848
    26  C    0.021856
    27  C    0.414911
    28  C    0.161144
    29  C    0.155461
    30  C    0.013641
    31  C    0.006321
    32  C    0.181224
    33  C    0.226984
    34  C    0.010050
    35  C    0.004855
    36  C   -0.106844
    37  C   -0.092655
    38  C    0.006954
    39  C    0.167992
 Sum of Mulliken charges with hydrogens summed into heavy atoms =   0.00000
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.1872    Y=              5.3355    Z=             -4.8169  Tot=              7.2856
 N-N= 2.743986568681D+03 E-N=-4.836488517410D+03  KE=-4.947228334979D+02
 1|1|UNPC-DESKTOP-79UADGC|FOpt|RAM1|ZDO|C25H36N3O9P1S1|ALEJANDRO MORALE
 S|23-Feb-2022|0||# opt am1 geom=connectivity||Molecule Name||0,1|S,3.8
 558452093,1.2737614631,0.1735336535|P,0.2792370727,1.8246552395,2.4437
 045065|O,0.0678637939,1.4055335871,0.8910670733|O,-3.1693241293,1.1774
 487142,-1.5297507206|O,-6.3493979311,1.7225325748,-2.5614618762|O,4.97
 6038675,1.6681492257,-0.5902188115|O,3.6166736041,2.0620431356,1.32590
 4294|O,1.0756455449,3.1866251553,2.3597499488|O,-1.1920051509,2.259628
 4612,2.8151101731|O,-2.8911161326,0.9452687963,0.7097728324|O,0.945472
 0814,0.7630674872,3.1878953477|N,2.5131820437,1.2999729934,-0.77799618
 58|N,-1.5741891652,-0.296801556,-0.8089783184|N,4.6243052876,-4.337182
 37,1.7268395375|C,0.5748816528,0.1693807524,0.4562086587|C,-0.62399969
 69,-0.7920027695,0.1603284511|C,1.4594296847,0.3279315531,-0.803424069
 3|C,2.4165767959,2.3461059244,-1.7742047824|C,-0.0712949519,-2.1739289
 729,-0.2361508478|C,1.3802800468,3.4471733612,-1.4914763451|C,-1.10126
 40321,-3.2409405891,-0.1181098587|C,-4.336492279,1.9750388052,-1.26530
 80118|C,4.0127246923,-0.3206537071,0.6101076196|C,1.960859964,4.508925
 7992,-0.5829947906|C,0.936004851,4.0617478063,-2.802582448|C,-4.370348
 0173,3.0733710984,-2.3335855423|C,-2.5322415551,0.6211715008,-0.437504
 0983|C,-5.5994476463,1.1326289824,-1.4989925795|C,-5.6148652302,2.7923
 716117,-3.1660195101|C,-1.5482469309,-3.6489539048,1.1450745694|C,-1.6
 180054867,-3.8596957341,-1.2615668565|C,4.6474619376,-1.229100772,-0.2
 545559497|C,3.6185524787,-0.7900612774,1.8754642947|C,-2.5010483924,-4
 .659026641,1.2601181129|C,-2.5706565507,-4.8710743969,-1.1434348238|C,
 4.8725956322,-2.5439692865,0.1008885163|C,3.8300322219,-2.1009205499,2
 .2611386909|C,-3.0139563234,-5.2717258664,0.1163418859|C,4.4603554243,
 -3.0187291527,1.3778476548|H,1.1842910292,-0.2999769443,1.2887470956|H
 ,-1.1949725079,-0.9169817299,1.1330774698|H,0.7811344499,0.557214114,-
 1.673974745|H,1.9234529066,-0.6897671499,-0.9815386034|H,3.4329381722,
 2.8301727299,-1.8829409523|H,2.1716713717,1.8733857784,-2.770529812|H,
 0.3367690031,-2.1464900214,-1.281672082|H,0.7833247948,-2.4089206031,0
 .4552297712|H,0.4825847607,2.9898569391,-0.9849527765|H,-1.3148101158,
 -0.322791809,-1.7687496546|H,-4.2969551346,2.390837586,-0.2248720225|H
 ,2.3285853095,4.0521659573,0.3693627567|H,1.1805703616,5.2661527857,-0
 .3287884973|H,2.813065883,5.0328227666,-1.0798257842|H,0.4238011816,3.
 302448654,-3.4411783607|H,0.2239070413,4.8997758583,-2.6086578542|H,1.
 811721263,4.4662827629,-3.3653621842|H,-3.4472552132,3.0420026026,-2.9
 638468607|H,-4.4279581081,4.0775523042,-1.8476159568|H,-6.2664118303,1
 .1276350144,-0.5996818983|H,-5.3444468222,0.084169665,-1.8001244457|H,
 -6.3110372592,3.6690305305,-3.2035661681|H,-5.3555401906,2.4710316045,
 -4.2077405697|H,-1.1450119162,-3.1678917182,2.0492703319|H,-1.27376899
 16,-3.5475125599,-2.2586024811|H,4.9953170121,-0.8695178298,-1.2405322
 297|H,3.1322629303,-0.0954853097,2.5928981784|H,-2.8496737278,-4.97179
 61788,2.2554868286|H,-2.9734160232,-5.3514606597,-2.0472302578|H,5.376
 316073,-3.2222673045,-0.6033619611|H,3.5052812871,-2.4278072253,3.2608
 8006|H,-3.7668282566,-6.0680214151,0.2084810961|H,2.0374058124,3.12712
 10242,2.3523066962|H,-1.869972303,2.1466485853,2.1431123887|H,4.488703
 1623,-4.5966975731,2.6729505239|H,5.2223355025,-4.9029877135,1.1769635
 663||Version=IA32W-G09RevA.02|State=1-A|HF=-0.6926856|RMSD=4.181e-009|
 RMSF=2.923e-006|Dipole=0.443312,-2.4492839,-1.4214676|PG=C01 [X(C25H36
 N3O9P1S1)]||@


 THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS
 IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN.
 Job cpu time:  0 days  0 hours  3 minutes  9.0 seconds.
 File lengths (MBytes):  RWF=     20 Int=      0 D2E=      0 Chk=      8 Scr=      1
 Normal termination of Gaussian 09 at Wed Feb 23 10:52:01 2022.
